# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_[Mn(CF2)3]
_database_code_depnum_ccdc_archive 'CCDC 1421029'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 F6 Mn O6'
_chemical_formula_sum            'C30 H21 F6 Mn O6'
_chemical_formula_weight         646.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.5830(10)
_cell_length_b                   18.5830(10)
_cell_length_c                   14.5030(10)
_cell_angle_alpha                90.000(00)
_cell_angle_beta                 90.000(00)
_cell_angle_gamma                120.000(00)
_cell_volume                     4337.3(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3905
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   'SORTAV (Blessing, Aca Cryst., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3905
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.39
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2071
_reflns_number_gt                1496
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

_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)+(0.0672P)²+3.8106P] 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         2071
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Mn1 Mn 0.0000 0.0000 0.29898(5) 0.0757(3) Uani 1 3 d S . .
O1 O 0.03451(12) 0.09924(12) 0.37705(13) 0.0875(6) Uani 1 1 d . . .
O2 O 0.09792(12) 0.06708(12) 0.21792(14) 0.0871(6) Uani 1 1 d . . .
C1 C 0.10251(15) 0.16711(16) 0.37000(15) 0.0664(6) Uani 1 1 d . . .
C2 C 0.16203(16) 0.18977(17) 0.30362(17) 0.0773(7) Uani 1 1 d . . .
H2 H 0.2095 0.2417 0.3090 0.093 Uiso 1 1 calc R . .
C3 C 0.15683(15) 0.14042(15) 0.22770(16) 0.0672(6) Uani 1 1 d . . .
C4 C 0.21964(18) 0.17216(16) 0.15313(17) 0.0735(6) Uani 1 1 d . . .
C5 C 0.2936(2) 0.24616(18) 0.1602(2) 0.0922(9) Uani 1 1 d . . .
H5 H 0.3053 0.2782 0.2132 0.111 Uiso 1 1 calc R . .
C6 C 0.3506(3) 0.2729(2) 0.0888(3) 0.1174(13) Uani 1 1 d . . .
H6 H 0.4008 0.3224 0.0945 0.141 Uiso 1 1 calc R . .
C7 C 0.3336(3) 0.2276(3) 0.0110(3) 0.1346(16) Uani 1 1 d . . .
H7 H 0.3718 0.2465 -0.0371 0.162 Uiso 1 1 calc R . .
C8 C 0.2609(3) 0.1543(3) 0.0024(3) 0.1400(17) Uani 1 1 d . . .
H8 H 0.2499 0.1228 -0.0510 0.168 Uiso 1 1 calc R . .
C9 C 0.2041(2) 0.1270(2) 0.0727(2) 0.1072(11) Uani 1 1 d . . .
H9 H 0.1542 0.0773 0.0661 0.129 Uiso 1 1 calc R . .
C10 C 0.11289(18) 0.2254(2) 0.4485(2) 0.0880(8) Uani 1 1 d . . .
H10 H 0.1088 0.1977 0.5074 0.106 Uiso 1 1 calc R . .
F1 F 0.18487(13) 0.29671(13) 0.44522(13) 0.1211(8) Uani 1 1 d . . .
F2 F 0.05314(15) 0.24477(16) 0.44410(18) 0.1383(9) Uani 1 1 d . . .


_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 O1 1.978(2) . ?
Mn1 O1 1.978(2) 2 ?
Mn1 O1 1.978(2) 3 ?
Mn1 O2 1.9947(19) 3 ?
Mn1 O2 1.9947(19) . ?
Mn1 O2 1.9947(19) 2 ?
O1 C1 1.267(3) . ?
O2 C3 1.259(3) . ?
C1 C2 1.364(3) . ?
C1 C10 1.516(4) . ?
C2 C3 1.405(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.480(3) . ?
C4 C5 1.379(4) . ?
C4 C9 1.380(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.347(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 F2 1.329(3) . ?
C10 F1 1.332(4) . ?
C10 H10 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
O1 Mn1 O1 90.48(8) . 2 ?
O1 Mn1 O1 90.48(8) . 3 ?
O1 Mn1 O1 90.48(8) 2 3 ?
O1 Mn1 O2 177.92(8) . 3 ?
O1 Mn1 O2 91.57(9) 2 3 ?
O1 Mn1 O2 89.17(8) 3 3 ?
O1 Mn1 O2 89.17(8) . . ?
O1 Mn1 O2 177.92(8) 2 . ?
O1 Mn1 O2 91.57(9) 3 . ?
O2 Mn1 O2 88.79(8) 3 . ?
O1 Mn1 O2 91.57(9) . 2 ?
O1 Mn1 O2 89.17(8) 2 2 ?
O1 Mn1 O2 177.92(8) 3 2 ?
O2 Mn1 O2 88.79(8) 3 2 ?
O2 Mn1 O2 88.79(8) . 2 ?
C1 O1 Mn1 125.39(16) . . ?
C3 O2 Mn1 129.65(17) . . ?
O1 C1 C2 128.0(2) . . ?
O1 C1 C10 111.0(2) . . ?
C2 C1 C10 121.0(2) . . ?
C1 C2 C3 124.8(2) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
O2 C3 C2 122.3(2) . . ?
O2 C3 C4 115.8(2) . . ?
C2 C3 C4 121.9(2) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 122.5(2) . . ?
C9 C4 C3 119.4(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
F2 C10 F1 106.8(3) . . ?
F2 C10 C1 109.4(2) . . ?
F1 C10 C1 112.9(2) . . ?
F2 C10 H10 109.2 . . ?
F1 C10 H10 109.2 . . ?
C1 C10 H10 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_[MnIII(acac)2(TBP)2]ClO4
_database_code_depnum_ccdc_archive 'CCDC 1421030'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Mn N2 O4, Cl O4'
_chemical_formula_sum            'C28 H40 Cl Mn N2 O8'
_chemical_formula_weight         623.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.3250(10)
_cell_length_b                   17.6630(10)
_cell_length_c                   12.4910(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 115.434(10)
_cell_angle_gamma                90.000
_cell_volume                     3252.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    5347
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SORTAV (Blessing, Acta Cryst., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       '\fscans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5347
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2838
_reflns_number_gt                1742
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

_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)+(0.1652P)²+2.8491P] 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     SHELXL
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2838
_refine_ls_number_parameters     217
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2818
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.034
_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
Mn1 Mn 0.2500 0.2500 0.0000 0.0803(6) Uani 1 2 d S . .
O1 O 0.2771(2) 0.3446(2) -0.0541(3) 0.0889(11) Uani 1 1 d . . .
O2 O 0.3146(2) 0.2787(2) 0.1630(3) 0.0894(11) Uani 1 1 d . . .
C1 C 0.3281(3) 0.3976(3) 0.0121(6) 0.0853(15) Uani 1 1 d . . .
C2 C 0.3652(4) 0.3975(3) 0.1326(7) 0.1035(19) Uani 1 1 d . . .
H2 H 0.3998 0.4395 0.1706 0.124 Uiso 1 1 calc R . .
C3 C 0.3568(3) 0.3414(3) 0.2043(5) 0.0863(15) Uani 1 1 d . . .
C4 C 0.3440(4) 0.4616(4) -0.0555(6) 0.1092(19) Uani 1 1 d . . .
H4A H 0.3769 0.4434 -0.0982 0.164 Uiso 1 1 calc R . .
H4B H 0.3785 0.5005 -0.0012 0.164 Uiso 1 1 calc R . .
H4C H 0.2868 0.4819 -0.1104 0.164 Uiso 1 1 calc R . .
C5 C 0.3992(5) 0.3497(4) 0.3337(6) 0.115(2) Uani 1 1 d . . .
H5A H 0.3531 0.3508 0.3619 0.172 Uiso 1 1 calc R . .
H5B H 0.4332 0.3961 0.3549 0.172 Uiso 1 1 calc R . .
H5C H 0.4392 0.3078 0.3688 0.172 Uiso 1 1 calc R . .
N1 N 0.3797(3) 0.2000(3) 0.0010(4) 0.0882(12) Uani 1 1 d . . .
C6 C 0.4102(4) 0.2196(4) -0.0764(6) 0.0936(16) Uani 1 1 d . . .
H6 H 0.3759 0.2531 -0.1364 0.112 Uiso 1 1 calc R . .
C7 C 0.4914(4) 0.1929(4) -0.0740(6) 0.1045(18) Uani 1 1 d . . .
H7 H 0.5106 0.2094 -0.1301 0.125 Uiso 1 1 calc R . .
C8 C 0.5426(4) 0.1423(4) 0.0116(6) 0.0992(18) Uani 1 1 d . A .
C9 C 0.5096(5) 0.1225(5) 0.0905(7) 0.124(3) Uani 1 1 d . . .
H9 H 0.5419 0.0883 0.1504 0.149 Uiso 1 1 calc R . .
C10 C 0.4306(5) 0.1514(5) 0.0844(7) 0.119(2) Uani 1 1 d . . .
H10 H 0.4112 0.1364 0.1411 0.143 Uiso 1 1 calc R . .
C11 C 0.6336(5) 0.1142(4) 0.0202(7) 0.132(3) Uani 1 1 d D . .
C12A C 0.6587(15) 0.0394(9) 0.0866(18) 0.151(9) Uani 0.50 1 d PD A 1
H12A H 0.6593 0.0454 0.1632 0.226 Uiso 0.50 1 calc PR A 1
H12B H 0.7178 0.0240 0.0958 0.226 Uiso 0.50 1 calc PR A 1
H12C H 0.6150 0.0015 0.0426 0.226 Uiso 0.50 1 calc PR A 1
C13A C 0.6352(15) 0.1052(16) -0.0994(13) 0.24(2) Uani 0.50 1 d PD A 1
H13A H 0.6952 0.1154 -0.0919 0.353 Uiso 0.50 1 calc PR A 1
H13B H 0.5931 0.1400 -0.1548 0.353 Uiso 0.50 1 calc PR A 1
H13C H 0.6184 0.0543 -0.1273 0.353 Uiso 0.50 1 calc PR A 1
C14A C 0.7030(12) 0.1734(10) 0.092(2) 0.179(13) Uani 0.50 1 d PD A 1
H14A H 0.6792 0.2230 0.0618 0.268 Uiso 0.50 1 d P B 1
H14B H 0.7580 0.1654 0.0842 0.268 Uiso 0.50 1 d P C 1
H14C H 0.7136 0.1699 0.1732 0.268 Uiso 0.50 1 d P D 1
C12B C 0.687(2) 0.0681(19) 0.131(2) 0.25(3) Uani 0.50 1 d PD A 2
H12D H 0.7107 0.1011 0.1981 0.382 Uiso 0.50 1 d P E 2
H12E H 0.7363 0.0431 0.1224 0.382 Uiso 0.50 1 d P F 2
H12F H 0.6481 0.0311 0.1410 0.382 Uiso 0.50 1 d P G 2
C13B C 0.6030(15) 0.065(2) -0.089(2) 0.28(3) Uani 0.50 1 d PD A 2
H13D H 0.5380 0.0613 -0.1259 0.417 Uiso 0.50 1 calc PR A 2
H13E H 0.6284 0.0149 -0.0672 0.417 Uiso 0.50 1 calc PR A 2
H13F H 0.6232 0.0863 -0.1443 0.417 Uiso 0.50 1 calc PR A 2
C14B C 0.6892(19) 0.1802(18) 0.010(3) 0.28(3) Uani 0.50 1 d PD A 2
H14D H 0.7473 0.1622 0.0199 0.424 Uiso 0.50 1 d P H 2
H14E H 0.6963 0.2167 0.0699 0.424 Uiso 0.50 1 d P I 2
H14F H 0.6581 0.2028 -0.0670 0.424 Uiso 0.50 1 d P J 2
Cl1 Cl 0.0000 0.11605(12) 0.2500 0.0948(7) Uani 1 2 d S . .
O3 O 0.0700(5) 0.1605(7) 0.2928(13) 0.284(6) Uani 1 1 d . . .
O4 O 0.0174(12) 0.0684(10) 0.1846(16) 0.360(9) Uani 1 1 d . . .


_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 O2 1.915(4) 7 ?
Mn1 O2 1.915(4) . ?
Mn1 O1 1.924(3) 7 ?
Mn1 O1 1.924(3) . ?
Mn1 N1 2.290(4) . ?
Mn1 N1 2.290(4) 7 ?
O1 C1 1.289(6) . ?
O2 C3 1.291(7) . ?
C1 C2 1.359(9) . ?
C1 C4 1.499(8) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9300 . ?
C3 C5 1.467(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1 C6 1.310(7) . ?
N1 C10 1.331(8) . ?
C6 C7 1.393(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(10) . ?
C8 C11 1.526(9) . ?
C9 C10 1.358(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C13A 1.513(11) . ?
C11 C14B 1.514(11) . ?
C11 C12B 1.515(11) . ?
C11 C13B 1.517(11) . ?
C11 C12A 1.519(11) . ?
C11 C14A 1.519(11) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12A H12E 1.15(2) . ?
C12A H12F 0.78(2) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.97(2) . ?
C14A H14B 0.95(2) . ?
C14A H14C 0.96(3) . ?
C14A H14D 1.39(3) . ?
C14A H14E 0.80(2) . ?
C12B H12D 0.96(4) . ?
C12B H12E 0.95(4) . ?
C12B H12F 0.96(3) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14A 1.05(5) . ?
C14B H14B 1.14(3) . ?
C14B H14D 0.96(4) . ?
C14B H14E 0.95(4) . ?
C14B H14F 0.97(3) . ?
Cl1 O4 1.287(10) . ?
Cl1 O4 1.287(10) 2 ?
Cl1 O3 1.297(8) . ?
Cl1 O3 1.297(8) 2 ?

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
O2 Mn1 O2 180.0(3) 7 . ?
O2 Mn1 O1 92.24(16) 7 7 ?
O2 Mn1 O1 87.76(16) . 7 ?
O2 Mn1 O1 87.76(16) 7 . ?
O2 Mn1 O1 92.24(16) . . ?
O1 Mn1 O1 180.0(3) 7 . ?
O2 Mn1 N1 89.40(16) 7 . ?
O2 Mn1 N1 90.60(16) . . ?
O1 Mn1 N1 90.85(16) 7 . ?
O1 Mn1 N1 89.15(16) . . ?
O2 Mn1 N1 90.60(16) 7 7 ?
O2 Mn1 N1 89.40(16) . 7 ?
O1 Mn1 N1 89.15(16) 7 7 ?
O1 Mn1 N1 90.85(16) . 7 ?
N1 Mn1 N1 180.0(2) . 7 ?
C1 O1 Mn1 126.0(4) . . ?
C3 O2 Mn1 127.4(4) . . ?
O1 C1 C2 124.5(5) . . ?
O1 C1 C4 114.0(6) . . ?
C2 C1 C4 121.5(5) . . ?
C1 C2 C3 126.7(5) . . ?
C1 C2 H2 116.6 . . ?
C3 C2 H2 116.6 . . ?
O2 C3 C2 122.8(6) . . ?
O2 C3 C5 116.4(6) . . ?
C2 C3 C5 120.8(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 N1 C10 116.2(5) . . ?
C6 N1 Mn1 122.6(4) . . ?
C10 N1 Mn1 121.2(4) . . ?
N1 C6 C7 123.6(6) . . ?
N1 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 115.8(6) . . ?
C9 C8 C11 123.0(6) . . ?
C7 C8 C11 121.2(6) . . ?
C8 C9 C10 121.8(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
N1 C10 C9 123.0(7) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C13A C11 C14B 74.8(17) . . ?
C13A C11 C12B 126(2) . . ?
C14B C11 C12B 110.7(9) . . ?
C13A C11 C13B 35.7(15) . . ?
C14B C11 C13B 110.4(10) . . ?
C12B C11 C13B 110.5(10) . . ?
C13A C11 C12A 109.4(7) . . ?
C14B C11 C12A 133.1(16) . . ?
C12B C11 C12A 28.5(15) . . ?
C13B C11 C12A 84.1(17) . . ?
C13A C11 C14A 109.3(8) . . ?
C14B C11 C14A 36.5(15) . . ?
C12B C11 C14A 80.7(14) . . ?
C13B C11 C14A 143.4(14) . . ?
C12A C11 C14A 108.6(7) . . ?
C13A C11 C8 113.2(9) . . ?
C14B C11 C8 110.0(16) . . ?
C12B C11 C8 113.9(17) . . ?
C13B C11 C8 101.0(9) . . ?
C12A C11 C8 110.3(10) . . ?
C14A C11 C8 105.9(10) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
C11 C12A H12E 99.0(14) . . ?
H12A C12A H12E 93.9 . . ?
H12B C12A H12E 24.2 . . ?
H12C C12A H12E 133.4 . . ?
C11 C12A H12F 121.8(17) . . ?
H12A C12A H12F 21.0 . . ?
H12B C12A H12F 115.4 . . ?
H12C C12A H12F 88.8 . . ?
H12E C12A H12F 106.9(19) . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
C11 C14A H14A 108.8(16) . . ?
C11 C14A H14B 109.5(17) . . ?
H14A C14A H14B 110(2) . . ?
C11 C14A H14C 109.4(15) . . ?
H14A C14A H14C 109(2) . . ?
H14B C14A H14C 110(2) . . ?
C11 C14A H14D 89.0(12) . . ?
H14A C14A H14D 96(2) . . ?
H14B C14A H14D 30.6(9) . . ?
H14C C14A H14D 140(2) . . ?
C11 C14A H14E 120(2) . . ?
H14A C14A H14E 14.6(4) . . ?
H14B C14A H14E 96(2) . . ?
H14C C14A H14E 111(2) . . ?
H14D C14A H14E 87(2) . . ?
C11 C12B H12D 109(2) . . ?
C11 C12B H12E 110(3) . . ?
H12D C12B H12E 110(3) . . ?
C11 C12B H12F 109(2) . . ?
H12D C12B H12F 109(4) . . ?
H12E C12B H12F 110(3) . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14A 104(2) . . ?
C11 C14B H14B 100.1(18) . . ?
H14A C14B H14B 92(3) . . ?
C11 C14B H14D 109(3) . . ?
H14A C14B H14D 125(3) . . ?
H14B C14B H14D 40.8(13) . . ?
C11 C14B H14E 110(3) . . ?
H14A C14B H14E 14.9(7) . . ?
H14B C14B H14E 77(2) . . ?
H14D C14B H14E 110(3) . . ?
C11 C14B H14F 109(2) . . ?
H14A C14B H14F 99(3) . . ?
H14B C14B H14F 145(3) . . ?
H14D C14B H14F 109(4) . . ?
H14E C14B H14F 110(3) . . ?
O4 Cl1 O4 98.3(17) . 2 ?
O4 Cl1 O3 105.2(8) . . ?
O4 Cl1 O3 122.0(12) 2 . ?
O4 Cl1 O3 122.0(12) . 2 ?
O4 Cl1 O3 105.2(8) 2 2 ?
O3 Cl1 O3 105.5(11) . 2 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_[MnII(CF2)3TBP2]
_database_code_depnum_ccdc_archive 'CCDC 1421031'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 F4 Mn N2 O4'
_chemical_formula_sum            'C38 H40 F4 Mn N2 O4'
_chemical_formula_weight         719.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.2229(9)
_cell_length_b                   19.0407(10)
_cell_length_c                   11.7031(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.785(2)
_cell_angle_gamma                90.00
_cell_volume                     3656.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    5464
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'SORTAV (Blessing, Acta Cryst., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5464
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3172
_reflns_number_gt                2231
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnwtt & Johnson, 1996)'
_computing_publication_material  
"SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'"

_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)+(0.1061P)²+4.3257P] 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         3172
_refine_ls_number_parameters     239
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2310
_refine_ls_wR_factor_gt          0.2065
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.129
_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
Mn1 Mn 0.0000 0.11997(5) 0.2500 0.0765(4) Uani 1 2 d S . .
O1 O 0.10261(18) 0.12284(18) 0.2046(3) 0.0966(10) Uani 1 1 d . A .
C1 C 0.1767(3) 0.1259(3) 0.2838(5) 0.0895(14) Uani 1 1 d D . .
C2 C 0.2089(2) 0.1285(2) 0.4137(4) 0.0876(13) Uani 1 1 d . A .
H2 H 0.2651 0.1332 0.4574 0.105 Uiso 1 1 calc R . .
C3 C 0.1654(2) 0.1250(2) 0.4877(4) 0.0714(10) Uani 1 1 d . . .
O2 O 0.08893(16) 0.11895(15) 0.4426(3) 0.0807(8) Uani 1 1 d . A .
C4 C 0.2344(5) 0.1390(5) 0.2206(9) 0.077(2) Uiso 0.50 1 d PD A 1
H4 H 0.2191 0.1828 0.1719 0.092 Uiso 0.50 1 calc PR A 1
F1 F 0.3115(7) 0.1413(17) 0.3008(18) 0.217(11) Uani 0.50 1 d PD A 1
F2 F 0.2221(5) 0.0846(5) 0.1414(10) 0.140(3) Uani 0.50 1 d PD A 1
C4' C 0.2334(6) 0.1039(7) 0.2220(10) 0.105(4) Uiso 0.50 1 d PD A 2
H4' H 0.2239 0.0553 0.1914 0.126 Uiso 0.50 1 calc PR A 2
F1' F 0.3097(5) 0.1155(14) 0.2996(11) 0.165(7) Uani 0.50 1 d PD A 2
F2' F 0.2174(6) 0.1494(7) 0.1290(10) 0.173(4) Uani 0.50 1 d PD A 2
C5 C 0.2109(2) 0.1261(2) 0.6288(4) 0.0741(11) Uani 1 1 d . A .
C6 C 0.2778(3) 0.1703(3) 0.6907(5) 0.1054(16) Uani 1 1 d . . .
H6 H 0.2956 0.1995 0.6442 0.126 Uiso 1 1 calc R A .
C7 C 0.3175(3) 0.1703(4) 0.8220(6) 0.131(2) Uani 1 1 d . A .
H7 H 0.3621 0.1996 0.8633 0.157 Uiso 1 1 calc R . .
C8 C 0.2922(4) 0.1283(4) 0.8912(5) 0.122(2) Uani 1 1 d . . .
H8 H 0.3198 0.1287 0.9793 0.147 Uiso 1 1 calc R A .
C9 C 0.2265(3) 0.0852(4) 0.8324(5) 0.1158(18) Uani 1 1 d . A .
H9 H 0.2093 0.0564 0.8801 0.139 Uiso 1 1 calc R . .
C10 C 0.1858(3) 0.0849(3) 0.7018(4) 0.0954(14) Uani 1 1 d . . .
H10 H 0.1403 0.0562 0.6621 0.114 Uiso 1 1 calc R A .
N1 N 0.0000 0.0007(3) 0.2500 0.0831(14) Uani 1 2 d S . .
C11 C -0.0269(3) -0.0365(3) 0.1434(4) 0.0865(13) Uani 1 1 d . . .
H11 H -0.0468 -0.0123 0.0669 0.104 Uiso 1 1 calc R . .
C12 C -0.0274(3) -0.1081(3) 0.1392(4) 0.0891(13) Uani 1 1 d . . .
H12 H -0.0462 -0.1307 0.0612 0.107 Uiso 1 1 calc R . .
C13 C 0.0000 -0.1477(4) 0.2500 0.0807(16) Uani 1 2 d S . .
C14 C 0.0000 -0.2263(4) 0.2500 0.0974(19) Uani 1 2 d SD . .
C15 C -0.0569(8) -0.2594(9) 0.1316(10) 0.160(5) Uiso 0.50 1 d PD B 1
H15A H -0.0503 -0.3095 0.1390 0.240 Uiso 0.50 1 calc P C 1
H15B H -0.0458 -0.2432 0.0630 0.240 Uiso 0.50 1 calc P D 1
H15C H -0.1117 -0.2474 0.1151 0.240 Uiso 0.50 1 calc P E 1
C16 C 0.0878(6) -0.2503(8) 0.2803(13) 0.150(5) Uiso 0.50 1 d PD B 2
H16A H 0.1006 -0.2371 0.2119 0.225 Uiso 0.50 1 calc P F 2
H16B H 0.0916 -0.3004 0.2905 0.225 Uiso 0.50 1 calc P G 2
H16C H 0.1256 -0.2282 0.3573 0.225 Uiso 0.50 1 calc P H 2
C17 C -0.0137(8) -0.2545(7) 0.3620(10) 0.127(4) Uiso 0.50 1 d PD B 3
H17A H 0.0296 -0.2387 0.4402 0.191 Uiso 0.50 1 calc P I 3
H17B H -0.0145 -0.3049 0.3599 0.191 Uiso 0.50 1 calc P J 3
H17C H -0.0649 -0.2375 0.3560 0.191 Uiso 0.50 1 calc P K 3
N2 N 0.0000 0.2421(3) 0.2500 0.0936(16) Uani 1 2 d S . .
C18 C 0.0356(3) 0.2798(3) 0.3573(5) 0.1052(16) Uani 1 1 d . . .
H18 H 0.0616 0.2557 0.4336 0.126 Uiso 1 1 calc R . .
C19 C 0.0358(3) 0.3511(4) 0.3606(7) 0.124(2) Uani 1 1 d . . .
H19 H 0.0603 0.3741 0.4383 0.149 Uiso 1 1 calc R . .
C20 C 0.0000 0.3901(4) 0.2500 0.131(3) Uani 1 2 d S . .
C21 C 0.0000 0.4680(5) 0.2500 0.173(5) Uani 1 2 d SD . .
C22 C -0.0740(7) 0.5009(8) 0.1520(13) 0.143(5) Uiso 0.50 1 d PD . .
H22A H -0.0705 0.4983 0.0711 0.214 Uiso 0.50 1 d P . .
H22B H -0.0778 0.5480 0.1725 0.214 Uiso 0.50 1 d P . .
H22C H -0.1208 0.4744 0.1442 0.214 Uiso 0.50 1 d P . .
C23 C 0.0752(7) 0.4983(8) 0.2611(16) 0.146(5) Uiso 0.50 1 d PD . .
H23A H 0.0845 0.4865 0.1910 0.219 Uiso 0.50 1 d P . .
H23B H 0.1195 0.4791 0.3387 0.219 Uiso 0.50 1 d P . .
H23C H 0.0741 0.5480 0.2718 0.219 Uiso 0.50 1 d P . .
C24 C -0.0049(13) 0.4875(14) 0.3778(13) 0.260(12) Uiso 0.50 1 d PD . .
H24A H -0.0108 0.5398 0.3813 0.391 Uiso 0.50 1 d P . .
H24B H 0.0414 0.4739 0.4499 0.391 Uiso 0.50 1 d P . .
H24C H -0.0538 0.4681 0.3787 0.391 Uiso 0.50 1 d P . .


_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 O2 2.128(3) . ?
Mn1 O2 2.128(3) 2 ?
Mn1 O1 2.156(3) 2 ?
Mn1 O1 2.156(3) . ?
Mn1 N1 2.271(6) . ?
Mn1 N2 2.325(6) . ?
O1 C1 1.264(5) . ?
C1 C2 1.372(6) . ?
C1 C4 1.546(9) . ?
C1 C4' 1.553(10) . ?
C2 C3 1.406(6) . ?
C2 H2 0.9300 . ?
C3 O2 1.262(4) . ?
C3 C5 1.491(6) . ?
C4 F1 1.307(9) . ?
C4 F2 1.343(8) . ?
C4 H4 0.9800 . ?
C4' F1' 1.308(8) . ?
C4' F2' 1.320(8) . ?
C4' H4' 0.9800 . ?
C5 C10 1.378(6) . ?
C5 C6 1.396(6) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N1 C11 1.330(5) . ?
N1 C11 1.330(5) 2 ?
C11 C12 1.362(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9300 . ?
C13 C12 1.391(6) 2 ?
C13 C14 1.497(10) . ?
C14 C15 1.464(8) . ?
C14 C15 1.464(8) 2 ?
C14 C17 1.534(8) . ?
C14 C17 1.534(8) 2 ?
C14 C16 1.549(8) 2 ?
C14 C16 1.549(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N2 C18 1.343(6) . ?
N2 C18 1.343(6) 2 ?
C18 C19 1.359(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9300 . ?
C20 C19 1.384(8) 2 ?
C20 C21 1.483(13) . ?
C21 C23 1.440(9) 2 ?
C21 C23 1.440(9) . ?
C21 C22 1.477(9) 2 ?
C21 C22 1.477(9) . ?
C21 C24 1.581(9) . ?
C21 C24 1.581(9) 2 ?
C22 C23 1.028(15) 2 ?
C22 C24 1.640(19) 2 ?
C22 H22A 0.977(16) . ?
C22 H22B 0.939(15) . ?
C22 H22C 0.960(15) . ?
C23 C22 1.028(15) 2 ?
C23 C24 1.585(18) 2 ?
C23 H23A 0.935(17) . ?
C23 H23B 0.987(15) . ?
C23 H23C 0.957(16) . ?
C24 C23 1.585(18) 2 ?
C24 C22 1.640(18) 2 ?
C24 H24A 1.00(3) . ?
C24 H24B 0.93(2) . ?
C24 H24C 0.97(2) . ?

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
O2 Mn1 O2 178.96(16) . 2 ?
O2 Mn1 O1 94.69(11) . 2 ?
O2 Mn1 O1 85.34(11) 2 2 ?
O2 Mn1 O1 85.34(11) . . ?
O2 Mn1 O1 94.68(11) 2 . ?
O1 Mn1 O1 177.09(18) 2 . ?
O2 Mn1 N1 89.48(8) . . ?
O2 Mn1 N1 89.48(8) 2 . ?
O1 Mn1 N1 91.45(9) 2 . ?
O1 Mn1 N1 91.45(9) . . ?
O2 Mn1 N2 90.52(8) . . ?
O2 Mn1 N2 90.52(8) 2 . ?
O1 Mn1 N2 88.55(9) 2 . ?
O1 Mn1 N2 88.55(9) . . ?
N1 Mn1 N2 180.0 . . ?
C1 O1 Mn1 125.8(3) . . ?
O1 C1 C2 128.3(4) . . ?
O1 C1 C4 112.9(5) . . ?
C2 C1 C4 118.2(5) . . ?
O1 C1 C4' 111.1(6) . . ?
C2 C1 C4' 118.5(5) . . ?
C4 C1 C4' 24.9(5) . . ?
C1 C2 C3 126.7(4) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 H2 116.7 . . ?
O2 C3 C2 124.2(4) . . ?
O2 C3 C5 116.5(4) . . ?
C2 C3 C5 119.3(3) . . ?
C3 O2 Mn1 129.5(3) . . ?
F1 C4 F2 109.0(16) . . ?
F1 C4 C1 113.8(12) . . ?
F2 C4 C1 105.2(6) . . ?
F1 C4 H4 109.6 . . ?
F2 C4 H4 109.6 . . ?
C1 C4 H4 109.6 . . ?
F1' C4' F2' 104.4(13) . . ?
F1' C4' C1 110.7(9) . . ?
F2' C4' C1 104.7(8) . . ?
F1' C4' H4' 112.2 . . ?
F2' C4' H4' 112.2 . . ?
C1 C4' H4' 112.2 . . ?
C10 C5 C6 118.2(4) . . ?
C10 C5 C3 120.2(4) . . ?
C6 C5 C3 121.6(4) . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 121.4(5) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C11 N1 C11 115.5(6) . 2 ?
C11 N1 Mn1 122.3(3) . . ?
C11 N1 Mn1 122.3(3) 2 . ?
N1 C11 C12 124.1(4) . . ?
N1 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C12 114.4(6) 2 . ?
C12 C13 C14 122.8(3) 2 . ?
C12 C13 C14 122.8(3) . . ?
C15 C14 C15 128.9(14) . 2 ?
C15 C14 C13 115.5(7) . . ?
C15 C14 C13 115.5(7) 2 . ?
C15 C14 C17 110.3(6) . . ?
C15 C14 C17 49.6(6) 2 . ?
C13 C14 C17 110.5(5) . . ?
C15 C14 C17 49.6(6) . 2 ?
C15 C14 C17 110.3(7) 2 2 ?
C13 C14 C17 110.5(5) . 2 ?
C17 C14 C17 139.0(11) . 2 ?
C15 C14 C16 54.6(6) . 2 ?
C15 C14 C16 108.9(6) 2 2 ?
C13 C14 C16 107.2(6) . 2 ?
C17 C14 C16 63.7(5) . 2 ?
C17 C14 C16 103.7(6) 2 2 ?
C15 C14 C16 108.9(6) . . ?
C15 C14 C16 54.6(6) 2 . ?
C13 C14 C16 107.2(6) . . ?
C17 C14 C16 103.7(6) . . ?
C17 C14 C16 63.7(5) 2 . ?
C16 C14 C16 145.7(13) 2 . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 N2 C18 115.4(7) . 2 ?
C18 N2 Mn1 122.3(3) . . ?
C18 N2 Mn1 122.3(3) 2 . ?
N2 C18 C19 123.7(6) . . ?
N2 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C19 115.2(8) . 2 ?
C19 C20 C21 122.4(4) . . ?
C19 C20 C21 122.4(4) 2 . ?
C23 C21 C23 132.7(15) 2 . ?
C23 C21 C22 114.3(8) 2 2 ?
C23 C21 C22 41.3(6) . 2 ?
C23 C21 C22 41.3(6) 2 . ?
C23 C21 C22 114.3(8) . . ?
C22 C21 C22 129.7(14) 2 . ?
C23 C21 C20 113.7(7) 2 . ?
C23 C21 C20 113.7(7) . . ?
C22 C21 C20 115.1(7) 2 . ?
C22 C21 C20 115.1(7) . . ?
C23 C21 C24 63.1(7) 2 . ?
C23 C21 C24 105.3(8) . . ?
C22 C21 C24 64.8(7) 2 . ?
C22 C21 C24 103.1(8) . . ?
C20 C21 C24 103.6(11) . . ?
C23 C21 C24 105.3(8) 2 2 ?
C23 C21 C24 63.1(7) . 2 ?
C22 C21 C24 103.1(8) 2 2 ?
C22 C21 C24 64.8(7) . 2 ?
C20 C21 C24 103.6(11) . 2 ?
C24 C21 C24 153(2) . 2 ?
C23 C22 C21 67.5(7) 2 . ?
C23 C22 C24 126.9(11) 2 2 ?
C21 C22 C24 60.7(6) . 2 ?
C23 C22 H22A 173.9(18) 2 . ?
C21 C22 H22A 108.0(11) . . ?
C24 C22 H22A 49.8(11) 2 . ?
C23 C22 H22B 76.0(15) 2 . ?
C21 C22 H22B 110.6(11) . . ?
C24 C22 H22B 111.9(13) 2 . ?
H22A C22 H22B 109.8(14) . . ?
C23 C22 H22C 70.7(15) 2 . ?
C21 C22 H22C 108.9(11) . . ?
C24 C22 H22C 136.3(17) 2 . ?
H22A C22 H22C 108.1(13) . . ?
H22B C22 H22C 111.4(14) . . ?
C22 C23 C21 71.3(7) 2 . ?
C22 C23 C24 131.7(12) 2 2 ?
C21 C23 C24 62.8(6) . 2 ?
C22 C23 H23A 166(2) 2 . ?
C21 C23 H23A 110.7(12) . . ?
C24 C23 H23A 56.2(13) 2 . ?
C22 C23 H23B 57.8(14) 2 . ?
C21 C23 H23B 107.4(11) . . ?
C24 C23 H23B 150.3(17) 2 . ?
H23A C23 H23B 109.3(13) . . ?
C22 C23 H23C 79.2(16) 2 . ?
C21 C23 H23C 109.6(12) . . ?
C24 C23 H23C 102.1(14) 2 . ?
H23A C23 H23C 112.0(14) . . ?
H23B C23 H23C 107.6(15) . . ?
C21 C24 C23 54.1(4) . 2 ?
C21 C24 C22 54.5(4) . 2 ?
C23 C24 C22 98.8(8) 2 2 ?
C21 C24 H24A 108.8(15) . . ?
C23 C24 H24A 81.9(15) 2 . ?
C22 C24 H24A 88.5(16) 2 . ?
C21 C24 H24B 112.9(15) . . ?
C23 C24 H24B 166.5(18) 2 . ?
C22 C24 H24B 72.8(15) 2 . ?
H24A C24 H24B 108(2) . . ?
C21 C24 H24C 110.6(15) . . ?
C23 C24 H24C 74.0(16) 2 . ?
C22 C24 H24C 163.2(18) 2 . ?
H24A C24 H24C 105.2(19) . . ?
H24B C24 H24C 111(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.048
