# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1-120KCCDC1404709
_database_code_depnum_ccdc_archive 'CCDC 1404709'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, 2(C F3 N0.5 O2 S)'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7733(3)
_cell_length_b                   11.0266(4)
_cell_length_c                   15.5654(3)
_cell_angle_alpha                101.301(2)
_cell_angle_beta                 100.490(2)
_cell_angle_gamma                101.672(3)
_cell_volume                     1567.37(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12128
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.9970
_cell_measurement_theta_min      4.2130
_cell_modulation_dimension       1
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.2907(4) 0.1502(5) 0.4357(5)

_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2515
_exptl_crystal_size_mid          0.1661
_exptl_crystal_size_min          0.0365
_exptl_special_details           
;
 Data was collected with 92 ω scans in 
 1.0o increments with exposure depending on resolution.
 Crystal-to-detector distance was 50 mm.
 20617 full and partial reflection were collected.
;

_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.100
_diffrn_reflns_theta_min         4.219
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0709268000
_diffrn_orient_matrix_UB_12      -0.1411198000
_diffrn_orient_matrix_UB_13      -0.0080255000
_diffrn_orient_matrix_UB_21      -0.1469432000
_diffrn_orient_matrix_UB_22      0.0206364000
_diffrn_orient_matrix_UB_23      -0.0407281000
_diffrn_orient_matrix_UB_31      0.0272661000
_diffrn_orient_matrix_UB_32      -0.0357126000
_diffrn_orient_matrix_UB_33      -0.0950652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5788
_reflns_number_total             6014
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+4.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1864
_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.

 Mn(3,5-Sal2(323))+ cation is in its low spin state. 
 Two disordered NTf2- anion sites are treated with disorder model. 
 This is due to the 1st order modulation with q-vector: 0.2907(4) 
 0.1502(5) 0.4357(5); it has not been addressed because of satellites weak intensity.
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
_computing_publication_material  'MERCURY 3.6(CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldric, 2015)'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48786(6) 0.76221(7) 0.26504(4) 0.0312(2) Uani 1 1 d . . . . .
Cl1 Cl 0.45496(16) 0.13574(12) 0.01310(8) 0.0546(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19100(12) 0.51604(12) -0.00985(7) 0.0447(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6243(2) 0.69529(14) 0.71909(8) 0.0755(5) Uani 1 1 d . . . . .
Cl4 Cl 0.76064(11) 1.04926(11) 0.53414(7) 0.0424(3) Uani 1 1 d . . . . .
O1 O 0.4258(3) 0.6647(3) 0.14469(19) 0.0363(6) Uani 1 1 d . . . . .
O2 O 0.5461(3) 0.8666(3) 0.38340(19) 0.0337(6) Uani 1 1 d . . . . .
N1 N 0.6551(4) 0.6844(4) 0.2804(3) 0.0388(8) Uani 1 1 d . . . . .
N2 N 0.6152(4) 0.9092(4) 0.2297(2) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.6236 0.8755 0.1669 0.046 Uiso 1 1 calc R . . . .
N3 N 0.3266(4) 0.8523(4) 0.2355(2) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.3175 0.9027 0.2941 0.044 Uiso 1 1 calc R . . . .
N4 N 0.3509(4) 0.6399(3) 0.3074(2) 0.0328(7) Uani 1 1 d . . . . .
C1 C 0.4335(5) 0.5456(4) 0.1175(3) 0.0359(9) Uani 1 1 d . . . . .
C2 C 0.3308(5) 0.4611(5) 0.0428(3) 0.0375(9) Uani 1 1 d . . . . .
C3 C 0.3354(5) 0.3368(5) 0.0116(3) 0.0431(10) Uani 1 1 d . . . . .
H3A H 0.2629 0.2819 -0.0376 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4471(5) 0.2924(5) 0.0528(3) 0.0424(10) Uani 1 1 d . . . . .
C5 C 0.5508(5) 0.3702(5) 0.1242(3) 0.0431(11) Uani 1 1 d . . . . .
H5 H 0.6277 0.3390 0.1508 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5444(5) 0.4959(5) 0.1584(3) 0.0392(10) Uani 1 1 d . . . . .
C7 C 0.6589(5) 0.5768(5) 0.2314(3) 0.0421(10) Uani 1 1 d . . . . .
H7 H 0.7443 0.5485 0.2445 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7947(5) 0.7653(5) 0.3376(3) 0.0434(10) Uani 1 1 d . . . . .
H8A H 0.8639 0.7121 0.3466 0.052 Uiso 1 1 calc R . . . .
H8B H 0.7815 0.8054 0.3973 0.052 Uiso 1 1 calc R . . . .
C9 C 0.8525(5) 0.8679(5) 0.2920(3) 0.0445(11) Uani 1 1 d . . . . .
H9A H 0.8572 0.8264 0.2306 0.053 Uiso 1 1 calc R . . . .
H9B H 0.9516 0.9130 0.3259 0.053 Uiso 1 1 calc R . . . .
C10 C 0.7636(5) 0.9657(5) 0.2855(3) 0.0411(10) Uani 1 1 d . . . . .
H10A H 0.7586 1.0075 0.3468 0.049 Uiso 1 1 calc R . . . .
H10B H 0.8124 1.0324 0.2593 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5342(5) 1.0096(5) 0.2264(3) 0.0444(11) Uani 1 1 d . . . . .
H11A H 0.5728 1.0674 0.1904 0.053 Uiso 1 1 calc R . . . .
H11B H 0.5444 1.0609 0.2880 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3781(5) 0.9461(5) 0.1840(3) 0.0444(11) Uani 1 1 d . . . . .
H12A H 0.3211 1.0109 0.1857 0.053 Uiso 1 1 calc R . . . .
H12B H 0.3667 0.9019 0.1204 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1806(5) 0.7726(5) 0.1878(3) 0.0416(10) Uani 1 1 d . . . . .
H13A H 0.1840 0.7278 0.1268 0.050 Uiso 1 1 calc R . . . .
H13B H 0.1146 0.8291 0.1807 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1209(5) 0.6743(5) 0.2365(3) 0.0414(10) Uani 1 1 d . . . . .
H14A H 0.0216 0.6290 0.2030 0.050 Uiso 1 1 calc R . . . .
H14B H 0.1159 0.7196 0.2970 0.050 Uiso 1 1 calc R . . . .
C15 C 0.2080(4) 0.5755(5) 0.2474(3) 0.0375(9) Uani 1 1 d . . . . .
H15A H 0.1571 0.5098 0.2735 0.045 Uiso 1 1 calc R . . . .
H15B H 0.2192 0.5328 0.1879 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3666(5) 0.6297(4) 0.3893(3) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.2962 0.5670 0.4020 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4828(5) 0.7063(4) 0.4635(3) 0.0355(9) Uani 1 1 d . . . . .
C18 C 0.5004(5) 0.6671(5) 0.5447(3) 0.0435(10) Uani 1 1 d . . . . .
H18 H 0.4424 0.5889 0.5484 0.052 Uiso 1 1 calc R . . . .
C19 C 0.6028(6) 0.7435(5) 0.6186(3) 0.0502(12) Uani 1 1 d . . . . .
C20 C 0.6851(5) 0.8596(5) 0.6151(3) 0.0445(10) Uani 1 1 d . . . . .
H20 H 0.7562 0.9109 0.6664 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6626(5) 0.8999(4) 0.5363(3) 0.0366(9) Uani 1 1 d . . . . .
C22 C 0.5631(4) 0.8246(4) 0.4575(3) 0.0333(8) Uani 1 1 d . . . . .
S2 S 1.0167(3) 0.9686(3) 0.8916(2) 0.0294(5) Uani 0.5 1 d . . P A -1
S2A S 1.0010(3) 0.9510(3) 0.9297(2) 0.0393(7) Uani 0.5 1 d . . P A -2
F4 F 1.0111(9) 0.7322(7) 0.8349(5) 0.063(2) Uani 0.510(8) 1 d . . P A 4
F4A F 1.1495(7) 0.7951(6) 0.8388(4) 0.0487(18) Uani 0.490(8) 1 d . . P A 3
F5 F 1.2008(7) 0.8230(6) 0.9384(6) 0.0574(19) Uani 0.510(8) 1 d . . P A 4
F5A F 1.1489(9) 0.8282(6) 0.9790(4) 0.0524(19) Uani 0.490(8) 1 d . . P A 3
F6 F 1.0082(7) 0.7354(6) 0.9727(4) 0.0561(19) Uani 0.510(8) 1 d . . P A 4
F6A F 0.9582(8) 0.7212(6) 0.8783(6) 0.057(2) Uani 0.490(8) 1 d . . P A 3
O5 O 1.1489(9) 1.0626(9) 0.9064(6) 0.044(2) Uani 0.5 1 d . . P A -1
O5A O 1.0830(17) 1.0240(13) 0.8778(8) 0.067(3) Uani 0.5 1 d . . P A -2
O6 O 0.9184(6) 0.9387(6) 0.8058(4) 0.0382(13) Uani 0.5 1 d . . P A -1
O6A O 0.8479(8) 0.9107(8) 0.9050(4) 0.0543(19) Uani 0.5 1 d . . P A -2
C24 C 1.0656(6) 0.8109(5) 0.9076(4) 0.0552(14) Uani 1 1 d . . . . .
N6 N 0.9288(7) 0.9819(7) 0.9679(5) 0.0358(15) Uani 0.5 1 d . . P A -1
S1 S 0.0919(4) 0.5211(3) 0.5844(2) 0.0837(12) Uani 0.534(4) 1 d D U P B 14
F1 F 0.2151(13) 0.7433(9) 0.5791(7) 0.127(4) Uani 0.534(4) 1 d D U P B 14
F3 F 0.0205(11) 0.7422(10) 0.6359(9) 0.121(4) Uani 0.534(4) 1 d D U P B 14
C23 C 0.1294(10) 0.6919(8) 0.6219(6) 0.062(3) Uani 0.534(4) 1 d D . P B 14
F2 F 0.2238(12) 0.7293(10) 0.6983(7) 0.130(4) Uani 0.534(4) 1 d D U P B 14
S1A S 0.0754(3) 0.6021(3) 0.57256(17) 0.0447(8) Uani 0.466(4) 1 d D . P B 13
F3A F -0.1796(6) 0.6411(6) 0.5272(5) 0.0602(19) Uani 0.466(4) 1 d D U P B 13
C23A C -0.0530(8) 0.6977(6) 0.5825(4) 0.0330(19) Uani 0.466(4) 1 d D . P B 13
F1A F -0.0173(8) 0.8073(6) 0.5608(8) 0.091(3) Uani 0.466(4) 1 d D U P B 13
F2A F -0.0815(13) 0.7172(11) 0.6626(5) 0.099(3) Uani 0.466(4) 1 d D U P B 13
O3A O 0.147(2) 0.6520(17) 0.5177(11) 0.176(6) Uani 0.466(4) 1 d D . P B 13
O4A O 0.1320(12) 0.6028(14) 0.6591(6) 0.148(5) Uani 0.466(4) 1 d D . P B 13
O3 O 0.0558(14) 0.4994(15) 0.6667(7) 0.148(5) Uani 0.534(4) 1 d D U P B 14
O4 O 0.2241(14) 0.4887(14) 0.5755(14) 0.176(6) Uani 0.534(4) 1 d D U P B 14
N5A N -0.0732(9) 0.5039(13) 0.5296(10) 0.0447(8) Uani 0.2330(19) 1 d D . P B 13
N5 N -0.0434(18) 0.4501(18) 0.5074(10) 0.0837(12) Uani 0.2670(19) 1 d D U P B
14


_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 1.888(3) . ?
Mn1 O2 1.888(3) . ?
Mn1 N1 1.993(3) . ?
Mn1 N2 2.065(4) . ?
Mn1 N3 2.056(3) . ?
Mn1 N4 1.996(4) . ?
Cl1 C4 1.739(5) . ?
Cl2 C2 1.741(4) . ?
Cl3 C19 1.739(4) . ?
Cl4 C21 1.740(4) . ?
O1 C1 1.320(5) . ?
O2 C22 1.320(5) . ?
N1 C7 1.290(6) . ?
N1 C8 1.484(6) . ?
N2 H2 1.0000 . ?
N2 C10 1.486(6) . ?
N2 C11 1.489(6) . ?
N3 H3 1.0000 . ?
N3 C12 1.492(6) . ?
N3 C13 1.487(6) . ?
N4 C15 1.480(5) . ?
N4 C16 1.285(5) . ?
C1 C2 1.413(7) . ?
C1 C6 1.416(6) . ?
C2 C3 1.374(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C5 1.365(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C6 C7 1.440(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.445(6) . ?
C17 C18 1.406(6) . ?
C17 C22 1.410(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(7) . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 C22 1.408(6) . ?
S2 O5 1.433(9) . ?
S2 O6 1.431(6) . ?
S2 C24 1.942(6) . ?
S2 N6 1.588(8) . ?
S2A O5A 1.475(12) . ?
S2A O6A 1.427(8) . ?
S2A C24 1.780(6) . ?
F4 C24 1.235(8) . ?
F4A C24 1.468(8) . ?
F5 C24 1.292(8) . ?
F5A C24 1.209(8) . ?
F6 C24 1.544(9) . ?
F6A C24 1.231(8) . ?
S1 C23 1.798(8) . ?
S1 O3 1.439(8) . ?
S1 O4 1.431(9) . ?
S1 N5 1.537(13) 2_566 ?
S1 N5 1.560(5) . ?
F1 C23 1.275(8) . ?
F3 C23 1.328(9) . ?
C23 F2 1.301(8) . ?
S1A C23A 1.803(6) . ?
S1A O3A 1.330(8) . ?
S1A O4A 1.358(8) . ?
S1A N5A 1.773(15) 2_566 ?
S1A N5A 1.567(5) . ?
F3A C23A 1.323(7) . ?
C23A F1A 1.315(8) . ?
C23A F2A 1.313(8) . ?
O3A N5A 1.68(2) 2_566 ?
N5A S1A 1.773(15) 2_566 ?
N5A O3A 1.68(2) 2_566 ?
N5A N5A 1.85(3) 2_566 ?
N5 S1 1.537(13) 2_566 ?
N5 N5 1.33(3) 2_566 ?

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 N1 89.20(14) . . ?
O1 Mn1 N2 92.26(14) . . ?
O1 Mn1 N3 86.92(13) . . ?
O1 Mn1 N4 92.58(14) . . ?
O2 Mn1 O1 177.00(12) . . ?
O2 Mn1 N1 93.28(14) . . ?
O2 Mn1 N2 86.14(14) . . ?
O2 Mn1 N3 90.41(13) . . ?
O2 Mn1 N4 88.70(13) . . ?
N1 Mn1 N2 88.16(15) . . ?
N1 Mn1 N3 172.02(14) . . ?
N1 Mn1 N4 99.01(15) . . ?
N3 Mn1 N2 85.03(15) . . ?
N4 Mn1 N2 171.40(14) . . ?
N4 Mn1 N3 88.14(14) . . ?
C1 O1 Mn1 124.8(3) . . ?
C22 O2 Mn1 125.1(3) . . ?
C7 N1 Mn1 124.3(3) . . ?
C7 N1 C8 116.1(4) . . ?
C8 N1 Mn1 118.3(3) . . ?
Mn1 N2 H2 107.0 . . ?
C10 N2 Mn1 118.1(3) . . ?
C10 N2 H2 107.0 . . ?
C10 N2 C11 110.4(4) . . ?
C11 N2 Mn1 106.8(3) . . ?
C11 N2 H2 107.0 . . ?
Mn1 N3 H3 106.8 . . ?
C12 N3 Mn1 106.9(2) . . ?
C12 N3 H3 106.8 . . ?
C13 N3 Mn1 118.5(3) . . ?
C13 N3 H3 106.8 . . ?
C13 N3 C12 110.3(3) . . ?
C15 N4 Mn1 118.8(3) . . ?
C16 N4 Mn1 124.2(3) . . ?
C16 N4 C15 115.7(4) . . ?
O1 C1 C2 120.6(4) . . ?
O1 C1 C6 123.1(4) . . ?
C2 C1 C6 116.3(4) . . ?
C1 C2 Cl2 118.5(3) . . ?
C3 C2 Cl2 118.9(4) . . ?
C3 C2 C1 122.7(4) . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 Cl1 119.7(4) . . ?
C5 C4 Cl1 119.5(4) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 120.4(4) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C7 118.7(4) . . ?
N1 C7 C6 125.4(4) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.4(4) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.2(4) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N2 C10 C9 113.2(4) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
N2 C11 C12 108.8(4) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N3 C12 C11 108.4(3) . . ?
N3 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
N3 C13 C14 113.3(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C15 114.6(4) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N4 C15 C14 109.3(4) . . ?
N4 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 H16 117.4 . . ?
N4 C16 C17 125.2(4) . . ?
C17 C16 H16 117.4 . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 C22 121.3(4) . . ?
C22 C17 C16 120.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Cl3 119.2(4) . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 Cl3 119.6(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 Cl4 118.9(4) . . ?
C20 C21 C22 122.4(4) . . ?
C22 C21 Cl4 118.6(3) . . ?
O2 C22 C17 123.1(4) . . ?
O2 C22 C21 120.3(4) . . ?
C21 C22 C17 116.5(4) . . ?
O5 S2 C24 107.3(5) . . ?
O5 S2 N6 117.0(5) . . ?
O6 S2 O5 118.0(5) . . ?
O6 S2 C24 106.8(3) . . ?
O6 S2 N6 108.6(4) . . ?
N6 S2 C24 96.6(4) . . ?
O5A S2A C24 97.8(5) . . ?
O6A S2A O5A 121.6(7) . . ?
O6A S2A C24 106.8(4) . . ?
F4 C24 F5 115.5(7) . . ?
F4 C24 F6 100.4(7) . . ?
F5 C24 F6 97.8(6) . . ?
F5A C24 F4A 106.0(6) . . ?
F5A C24 F6A 124.1(8) . . ?
F6A C24 F4A 103.9(6) . . ?
O3 S1 C23 93.9(7) . . ?
O3 S1 N5 106.3(7) . . ?
O3 S1 N5 147.6(12) . 2_566 ?
O4 S1 C23 107.7(7) . . ?
O4 S1 O3 111.0(9) . . ?
O4 S1 N5 100.8(13) . 2_566 ?
O4 S1 N5 116.9(13) . . ?
N5 S1 C23 82.0(8) 2_566 . ?
N5 S1 C23 118.6(9) . . ?
N5 S1 N5 51.0(11) 2_566 . ?
F1 C23 S1 109.4(7) . . ?
F1 C23 F3 118.6(10) . . ?
F1 C23 F2 93.8(11) . . ?
F3 C23 S1 117.5(8) . . ?
F2 C23 S1 109.0(7) . . ?
F2 C23 F3 105.5(9) . . ?
O3A S1A C23A 101.8(8) . . ?
O3A S1A O4A 125.7(9) . . ?
O3A S1A N5A 117.9(11) . . ?
O3A S1A N5A 63.7(10) . 2_566 ?
O4A S1A C23A 103.7(5) . . ?
O4A S1A N5A 130.3(9) . 2_566 ?
O4A S1A N5A 114.4(7) . . ?
N5A S1A C23A 123.0(5) 2_566 . ?
N5A S1A C23A 76.2(7) . . ?
N5A S1A N5A 66.8(8) . 2_566 ?
F3A C23A S1A 112.3(5) . . ?
F1A C23A S1A 114.0(6) . . ?
F1A C23A F3A 103.5(7) . . ?
F2A C23A S1A 112.6(5) . . ?
F2A C23A F3A 103.9(8) . . ?
F2A C23A F1A 109.7(9) . . ?
S1A O3A N5A 71.1(9) . 2_566 ?
S1A N5A S1A 113.2(8) . 2_566 ?
S1A N5A O3A 141.9(12) . 2_566 ?
S1A N5A N5A 51.3(7) 2_566 2_566 ?
S1A N5A N5A 62.0(3) . 2_566 ?
O3A N5A S1A 45.2(5) 2_566 2_566 ?
O3A N5A N5A 89.5(11) 2_566 2_566 ?
S1 N5 S1 129.0(11) 2_566 . ?
N5 N5 S1 65.4(10) 2_566 2_566 ?
N5 N5 S1 63.6(5) 2_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 149.2(3) . . . . ?
Mn1 O1 C1 C6 -32.5(5) . . . . ?
Mn1 O2 C22 C17 -30.2(5) . . . . ?
Mn1 O2 C22 C21 151.3(3) . . . . ?
Mn1 N1 C7 C6 -0.1(6) . . . . ?
Mn1 N1 C8 C9 -67.7(4) . . . . ?
Mn1 N2 C10 C9 56.6(4) . . . . ?
Mn1 N2 C11 C12 -40.3(4) . . . . ?
Mn1 N3 C12 C11 -40.8(4) . . . . ?
Mn1 N3 C13 C14 56.4(4) . . . . ?
Mn1 N4 C15 C14 -66.9(4) . . . . ?
Mn1 N4 C16 C17 1.5(6) . . . . ?
Cl1 C4 C5 C6 -178.6(3) . . . . ?
Cl2 C2 C3 C4 179.5(3) . . . . ?
Cl3 C19 C20 C21 -177.0(4) . . . . ?
Cl4 C21 C22 O2 0.7(6) . . . . ?
Cl4 C21 C22 C17 -177.9(3) . . . . ?
O1 C1 C2 Cl2 -2.1(5) . . . . ?
O1 C1 C2 C3 179.4(4) . . . . ?
O1 C1 C6 C5 -177.2(4) . . . . ?
O1 C1 C6 C7 -2.1(6) . . . . ?
N1 Mn1 O1 C1 38.6(3) . . . . ?
N1 Mn1 O2 C22 -59.9(3) . . . . ?
N1 C8 C9 C10 66.8(5) . . . . ?
N2 Mn1 O1 C1 126.7(3) . . . . ?
N2 Mn1 O2 C22 -147.8(3) . . . . ?
N2 C11 C12 N3 55.1(5) . . . . ?
N3 Mn1 O1 C1 -148.4(3) . . . . ?
N3 Mn1 O2 C22 127.2(3) . . . . ?
N3 C13 C14 C15 -62.0(5) . . . . ?
N4 Mn1 O1 C1 -60.4(3) . . . . ?
N4 Mn1 O2 C22 39.1(3) . . . . ?
N4 C16 C17 C18 -167.7(4) . . . . ?
N4 C16 C17 C22 20.3(7) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C1 C6 C7 N1 18.7(7) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C1 C6 C7 176.2(4) . . . . ?
C2 C3 C4 Cl1 -179.3(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C5 C6 C7 N1 -166.2(4) . . . . ?
C6 C1 C2 Cl2 179.5(3) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C7 N1 C8 C9 99.7(5) . . . . ?
C8 N1 C7 C6 -166.6(4) . . . . ?
C8 C9 C10 N2 -62.9(5) . . . . ?
C10 N2 C11 C12 -169.8(3) . . . . ?
C11 N2 C10 C9 179.8(3) . . . . ?
C12 N3 C13 C14 -180.0(4) . . . . ?
C13 N3 C12 C11 -170.9(4) . . . . ?
C13 C14 C15 N4 65.6(5) . . . . ?
C15 N4 C16 C17 -165.5(4) . . . . ?
C16 N4 C15 C14 100.8(4) . . . . ?
C16 C17 C18 C19 -174.9(5) . . . . ?
C16 C17 C22 O2 -5.9(6) . . . . ?
C16 C17 C22 C21 172.7(4) . . . . ?
C17 C18 C19 Cl3 179.8(4) . . . . ?
C17 C18 C19 C20 2.1(8) . . . . ?
C18 C17 C22 O2 -177.6(4) . . . . ?
C18 C17 C22 C21 0.9(6) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 Cl4 177.0(4) . . . . ?
C19 C20 C21 C22 -2.9(8) . . . . ?
C20 C21 C22 O2 -179.4(4) . . . . ?
C20 C21 C22 C17 2.0(7) . . . . ?
C22 C17 C18 C19 -2.9(7) . . . . ?
C23 S1 N5 S1 50(3) . . . 2_566 ?
C23 S1 N5 N5 50(3) . . . 2_566 ?
C23A S1A O3A N5A -121.1(7) . . . 2_566 ?
C23A S1A N5A S1A 135.7(10) . . . 2_566 ?
C23A S1A N5A O3A -178(2) . . . 2_566 ?
C23A S1A N5A N5A 135.7(10) . . . 2_566 ?
O3A S1A C23A F3A 97.4(11) . . . . ?
O3A S1A C23A F1A -19.9(12) . . . . ?
O3A S1A C23A F2A -145.8(12) . . . . ?
O3A S1A N5A S1A 39.4(14) . . . 2_566 ?
O3A S1A N5A O3A 85(2) . . . 2_566 ?
O3A S1A N5A N5A 39.4(14) . . . 2_566 ?
O4A S1A C23A F3A -131.0(9) . . . . ?
O4A S1A C23A F1A 111.7(10) . . . . ?
O4A S1A C23A F2A -14.1(11) . . . . ?
O4A S1A O3A N5A 122.2(11) . . . 2_566 ?
O4A S1A N5A S1A -125.3(10) . . . 2_566 ?
O4A S1A N5A O3A -79(2) . . . 2_566 ?
O4A S1A N5A N5A -125.3(10) . . . 2_566 ?
O3 S1 C23 F1 155.6(10) . . . . ?
O3 S1 C23 F3 -65.4(10) . . . . ?
O3 S1 C23 F2 54.4(10) . . . . ?
O3 S1 N5 S1 153.6(19) . . . 2_566 ?
O3 S1 N5 N5 153.6(19) . . . 2_566 ?
O4 S1 C23 F1 42.2(13) . . . . ?
O4 S1 C23 F3 -178.9(12) . . . . ?
O4 S1 C23 F2 -59.1(13) . . . . ?
O4 S1 N5 S1 -82(2) . . . 2_566 ?
O4 S1 N5 N5 -82(2) . . . 2_566 ?
N5A S1A C23A F3A 31.1(9) 2_566 . . . ?
N5A S1A C23A F3A -18.8(8) . . . . ?
N5A S1A C23A F1A -86.1(9) 2_566 . . . ?
N5A S1A C23A F1A -136.1(10) . . . . ?
N5A S1A C23A F2A 98.1(11) . . . . ?
N5A S1A C23A F2A 148.0(9) 2_566 . . . ?
N5A S1A O3A N5A -40.6(14) . . . 2_566 ?
N5A S1A N5A S1A -0.002(1) 2_566 . . 2_566 ?
N5A S1A N5A O3A 46.0(14) 2_566 . . 2_566 ?
N5 S1 C23 F1 -93.5(13) . . . . ?
N5 S1 C23 F1 -56.7(13) 2_566 . . . ?
N5 S1 C23 F3 45.5(14) . . . . ?
N5 S1 C23 F3 82.3(13) 2_566 . . . ?
N5 S1 C23 F2 165.3(13) . . . . ?
N5 S1 C23 F2 -157.9(13) 2_566 . . . ?
N5 S1 N5 S1 -0.001(3) 2_566 . . 2_566 ?



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -10 0.0656 0.9614 0.0131 -10.0786 0.0108 0.2695 0.9839
-2 1 10 0.0895 -1.9537 0.9921 10.0833 -0.0824 -0.1031 -1.0473
-6 2 1 0.1070 -5.9760 2.0346 1.0406 0.1284 0.8777 -0.3345
5 -1 4 0.1226 5.0024 -1.0392 4.0004 -0.2403 -0.9194 -0.2068
6 -1 3 0.1218 5.9975 -1.0438 2.9872 -0.3021 -1.0245 -0.0832
6 -2 -2 0.1055 5.9723 -2.0327 -2.0478 -0.1203 -0.8361 0.4301
1 -7 1 0.0250 0.9571 -6.9997 1.0101 0.9118 -0.3262 0.1800
-1 7 -1 0.0116 -0.9571 6.9997 -1.0101 -0.9118 0.3262 -0.1800
3 -3 -8 0.0547 2.9470 -3.0001 -8.0722 0.2791 -0.1662 0.9549

#===END
####################################################################### 
# 
# 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_1-210KCCDC1404710
_database_code_depnum_ccdc_archive 'CCDC 1404710'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, 2(C F3 N0.5 O2 S)'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9211(4)
_cell_length_b                   11.2426(5)
_cell_length_c                   15.4284(7)
_cell_angle_alpha                102.260(4)
_cell_angle_beta                 100.491(4)
_cell_angle_gamma                100.192(4)
_cell_volume                     1611.34(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    210.00(10)
_cell_measurement_theta_max      71.0470
_cell_measurement_theta_min      4.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.360
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2492
_exptl_crystal_size_mid          0.1683
_exptl_crystal_size_min          0.0659
_exptl_special_details           
;
 Data was collected with 63 ω scans in 
 1.0o increments with exposure depending on resolution.
 Crystal-to-detector distance was 50 mm.
 14420 full and partial reflection were collected.
;

_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.340
_diffrn_reflns_theta_min         4.129
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1351629000
_diffrn_orient_matrix_UB_12      -0.0393872000
_diffrn_orient_matrix_UB_13      0.0380929000
_diffrn_orient_matrix_UB_21      -0.0847297000
_diffrn_orient_matrix_UB_22      -0.1349396000
_diffrn_orient_matrix_UB_23      -0.0174665000
_diffrn_orient_matrix_UB_31      0.0285184000
_diffrn_orient_matrix_UB_32      -0.0307602000
_diffrn_orient_matrix_UB_33      -0.0962270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5789
_reflns_number_total             6168
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+2.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1517
_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.

 Almost half of population of Mn(3,5-Sal2(323))+ cation is in its high spin state. 
 Two disordered NTf2- anion sites are treated with disorder model. "Shadows" of superstructure peaks are present.
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
_computing_publication_material  'MERCURY 3.6(CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldric, 2015)'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48574(5) 0.75649(4) 0.26562(3) 0.02499(15) Uani 1 1 d . . . . .
Cl1 Cl 0.45959(13) 0.13753(8) 0.01576(7) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18903(9) 0.50780(9) -0.00705(6) 0.0442(2) Uani 1 1 d . . . . .
Cl3 Cl 0.63758(17) 0.68849(11) 0.72214(7) 0.0741(4) Uani 1 1 d . . . . .
Cl4 Cl 0.76369(11) 1.02998(9) 0.53598(6) 0.0508(2) Uani 1 1 d . . . . .
O1 O 0.4229(2) 0.6585(2) 0.14447(14) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.5457(2) 0.8579(2) 0.38599(14) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.6597(3) 0.6828(3) 0.27535(19) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.6076(3) 0.9048(3) 0.22753(18) 0.0334(6) Uani 1 1 d . . . . .
H2 H 0.6143 0.8723 0.1647 0.040 Uiso 1 1 calc R . . . .
N3 N 0.3223(3) 0.8510(3) 0.23634(19) 0.0346(6) Uani 1 1 d . . . . .
H3 H 0.3134 0.9005 0.2947 0.042 Uiso 1 1 calc R . . . .
N4 N 0.3467(3) 0.6417(3) 0.31144(19) 0.0350(6) Uani 1 1 d . . . . .
C1 C 0.4331(3) 0.5415(3) 0.1170(2) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.3308(3) 0.4567(3) 0.0448(2) 0.0336(7) Uani 1 1 d . . . . .
C3 C 0.3365(4) 0.3336(3) 0.0142(2) 0.0385(7) Uani 1 1 d . . . . .
H3A H 0.2649 0.2791 -0.0321 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4509(4) 0.2923(3) 0.0538(2) 0.0381(7) Uani 1 1 d . . . . .
C5 C 0.5554(4) 0.3709(3) 0.1221(2) 0.0372(7) Uani 1 1 d . . . . .
H5 H 0.6325 0.3424 0.1468 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5470(3) 0.4956(3) 0.1555(2) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.6629(4) 0.5763(3) 0.2256(2) 0.0352(7) Uani 1 1 d . . . . .
H7 H 0.7465 0.5494 0.2357 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7964(4) 0.7624(3) 0.3310(2) 0.0391(7) Uani 1 1 d . . . . .
H8A H 0.8660 0.7121 0.3367 0.047 Uiso 1 1 calc R . . . .
H8B H 0.7864 0.7996 0.3916 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8439(4) 0.8646(4) 0.2849(3) 0.0422(8) Uani 1 1 d . . . . .
H9A H 0.9393 0.9085 0.3164 0.051 Uiso 1 1 calc R . . . .
H9B H 0.8458 0.8256 0.2229 0.051 Uiso 1 1 calc R . . . .
C10 C 0.7528(4) 0.9595(3) 0.2826(2) 0.0380(7) Uani 1 1 d . . . . .
H10A H 0.7489 0.9975 0.3444 0.046 Uiso 1 1 calc R . . . .
H10B H 0.7963 1.0249 0.2578 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5248(4) 1.0023(3) 0.2268(3) 0.0399(8) Uani 1 1 d . . . . .
H11A H 0.5596 1.0586 0.1920 0.048 Uiso 1 1 calc R . . . .
H11B H 0.5345 1.0506 0.2886 0.048 Uiso 1 1 calc R . . . .
C12 C 0.3720(4) 0.9405(3) 0.1844(3) 0.0404(8) Uani 1 1 d . . . . .
H12A H 0.3161 1.0032 0.1857 0.048 Uiso 1 1 calc R . . . .
H12B H 0.3615 0.8967 0.1213 0.048 Uiso 1 1 calc R . . . .
C13 C 0.1804(4) 0.7729(4) 0.1887(3) 0.0419(8) Uani 1 1 d . . . . .
H13A H 0.1847 0.7268 0.1289 0.050 Uiso 1 1 calc R . . . .
H13B H 0.1158 0.8270 0.1802 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1237(4) 0.6812(4) 0.2399(3) 0.0446(8) Uani 1 1 d . . . . .
H14A H 0.0278 0.6397 0.2081 0.054 Uiso 1 1 calc R . . . .
H14B H 0.1209 0.7279 0.2999 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2073(4) 0.5815(3) 0.2515(2) 0.0393(8) Uani 1 1 d . . . . .
H15A H 0.1577 0.5211 0.2779 0.047 Uiso 1 1 calc R . . . .
H15B H 0.2177 0.5378 0.1926 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3662(4) 0.6310(3) 0.3934(2) 0.0411(8) Uani 1 1 d . . . . .
H16 H 0.2996 0.5729 0.4072 0.049 Uiso 1 1 calc R . . . .
C17 C 0.4848(4) 0.7030(3) 0.4666(2) 0.0374(7) Uani 1 1 d . . . . .
C18 C 0.5061(5) 0.6650(4) 0.5482(3) 0.0479(9) Uani 1 1 d . . . . .
H18 H 0.4490 0.5925 0.5527 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6113(5) 0.7351(4) 0.6213(2) 0.0469(9) Uani 1 1 d . . . . .
C20 C 0.6930(4) 0.8467(4) 0.6176(2) 0.0419(8) Uani 1 1 d . . . . .
H20 H 0.7638 0.8941 0.6674 0.050 Uiso 1 1 calc R . . . .
C21 C 0.6673(4) 0.8864(3) 0.5385(2) 0.0358(7) Uani 1 1 d . . . . .
C22 C 0.5650(3) 0.8160(3) 0.4601(2) 0.0310(6) Uani 1 1 d . . . . .
S1 S 0.9003(2) 0.47084(14) 0.41839(11) 0.0952(6) Uani 1 1 d D . . . .
F1 F 0.7544(9) 0.2586(8) 0.3278(11) 0.114(5) Uani 0.61(2) 1 d . U P A 9
F1A F 0.803(2) 0.2725(16) 0.2909(9) 0.114(5) Uani 0.39(2) 1 d . . P A 8
F2 F 0.9659(9) 0.2451(9) 0.3593(9) 0.093(3) Uani 0.61(2) 1 d . . P A 9
F2A F 0.985(2) 0.2808(16) 0.4026(15) 0.120(6) Uani 0.39(2) 1 d . U P A 8
F3 F 0.864(2) 0.2606(7) 0.4653(9) 0.139(6) Uani 0.61(2) 1 d . U P A 9
F3A F 0.7606(15) 0.2498(8) 0.4229(8) 0.076(4) Uani 0.39(2) 1 d . . P A 8
O3 O 0.9256(9) 0.4838(9) 0.3281(6) 0.072(2) Uani 0.515(11) 1 d D . P B 11
O3A O 0.9848(10) 0.5328(9) 0.3789(8) 0.078(3) Uani 0.485(11) 1 d D . P B 10
O4 O 0.8198(9) 0.5191(9) 0.4693(6) 0.091(3) Uani 0.515(11) 1 d D . P B 11
O4A O 0.7427(6) 0.4947(8) 0.3989(6) 0.068(3) Uani 0.485(11) 1 d D . P B 10
N5 N 0.9198(7) 0.4990(7) 0.5285(5) 0.0500(16) Uani 0.5 1 d . . P B -1
C23 C 0.8625(7) 0.3011(5) 0.3871(4) 0.0786(16) Uani 1 1 d . . . . .
S2 S 1.0166(3) 0.9600(3) 0.8958(2) 0.0361(6) Uani 0.5 1 d . . P C -1
S2A S 1.0143(6) 0.9609(5) 0.9266(2) 0.0587(12) Uani 0.5 1 d . . P C -2
F4 F 1.0183(10) 0.7433(9) 0.8307(5) 0.093(3) Uani 0.507(10) 1 d . . P C 4
F4A F 1.1510(9) 0.7900(7) 0.8433(5) 0.082(3) Uani 0.493(10) 1 d . . P C 3
F5 F 1.1969(7) 0.8212(8) 0.9401(7) 0.094(3) Uani 0.507(10) 1 d . . P C 4
F5A F 1.1333(11) 0.8131(7) 0.9806(4) 0.084(3) Uani 0.493(10) 1 d . U P C 3
F6 F 1.0016(9) 0.7490(6) 0.9674(6) 0.087(3) Uani 0.507(10) 1 d . . P C 4
F6A F 0.9529(10) 0.7189(6) 0.8745(7) 0.094(3) Uani 0.493(10) 1 d . . P C 3
O5 O 1.1493(8) 1.0477(9) 0.9137(7) 0.062(2) Uani 0.5 1 d . . P C -1
O5A O 1.0965(16) 1.0250(12) 0.8802(8) 0.100(4) Uani 0.5 1 d . U P C -2
O6 O 0.9295(6) 0.9373(6) 0.8078(4) 0.0503(13) Uani 0.5 1 d . . P C -1
O6A O 0.8682(9) 0.9329(9) 0.8960(5) 0.093(3) Uani 0.5 1 d . U P C -2
C24 C 1.0633(5) 0.8116(4) 0.9073(3) 0.0564(11) Uani 1 1 d . . . . .
N6 N 0.9232(7) 0.9749(6) 0.9692(4) 0.0452(15) Uani 0.5 1 d . . P C -1


_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 1.885(2) . ?
Mn1 O2 1.887(2) . ?
Mn1 N1 2.037(3) . ?
Mn1 N2 2.132(3) . ?
Mn1 N3 2.123(3) . ?
Mn1 N4 2.045(3) . ?
Cl1 C4 1.737(3) . ?
Cl2 C2 1.738(3) . ?
Cl3 C19 1.735(4) . ?
Cl4 C21 1.737(4) . ?
O1 C1 1.322(4) . ?
O2 C22 1.322(4) . ?
N1 C7 1.287(5) . ?
N1 C8 1.483(4) . ?
N2 H2 0.9800 . ?
N2 C10 1.482(4) . ?
N2 C11 1.482(4) . ?
N3 H3 0.9800 . ?
N3 C12 1.487(4) . ?
N3 C13 1.484(4) . ?
N4 C15 1.470(4) . ?
N4 C16 1.279(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.410(4) . ?
C2 C3 1.379(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.390(5) . ?
C4 C5 1.360(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(5) . ?
C6 C7 1.441(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.511(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.529(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.451(5) . ?
C17 C18 1.406(5) . ?
C17 C22 1.407(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(6) . ?
C19 C20 1.386(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 C22 1.408(5) . ?
S1 O3 1.492(7) . ?
S1 O3A 1.311(6) . ?
S1 O4 1.324(7) . ?
S1 O4A 1.619(6) . ?
S1 N5 1.629(8) . ?
S1 C23 1.818(6) . ?
F1 C23 1.221(11) . ?
F1A C23 1.438(15) . ?
F2 C23 1.381(13) . ?
F2A C23 1.27(2) . ?
F3 C23 1.376(12) . ?
F3A C23 1.339(12) . ?
S2 O5 1.440(9) . ?
S2 O6 1.415(6) . ?
S2 C24 1.844(6) . ?
S2 N6 1.590(7) . ?
S2A O5A 1.385(12) . ?
S2A O6A 1.396(9) . ?
S2A C24 1.809(7) . ?
F4 C24 1.220(8) . ?
F4A C24 1.442(8) . ?
F5 C24 1.306(8) . ?
F5A C24 1.209(7) . ?
F6 C24 1.436(8) . ?
F6A C24 1.309(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
O1 Mn1 O2 178.34(9) . . ?
O1 Mn1 N1 88.35(10) . . ?
O1 Mn1 N2 92.89(10) . . ?
O1 Mn1 N3 87.13(10) . . ?
O1 Mn1 N4 92.78(10) . . ?
O2 Mn1 N1 93.12(11) . . ?
O2 Mn1 N2 86.45(10) . . ?
O2 Mn1 N3 91.29(10) . . ?
O2 Mn1 N4 87.60(10) . . ?
N1 Mn1 N2 86.30(11) . . ?
N1 Mn1 N3 168.23(11) . . ?
N1 Mn1 N4 104.36(12) . . ?
N3 Mn1 N2 83.08(11) . . ?
N4 Mn1 N2 168.07(11) . . ?
N4 Mn1 N3 86.73(11) . . ?
C1 O1 Mn1 124.69(19) . . ?
C22 O2 Mn1 125.0(2) . . ?
C7 N1 Mn1 123.5(2) . . ?
C7 N1 C8 116.6(3) . . ?
C8 N1 Mn1 119.1(2) . . ?
Mn1 N2 H2 107.2 . . ?
C10 N2 Mn1 117.4(2) . . ?
C10 N2 H2 107.2 . . ?
C10 N2 C11 110.7(3) . . ?
C11 N2 Mn1 106.7(2) . . ?
C11 N2 H2 107.2 . . ?
Mn1 N3 H3 107.1 . . ?
C12 N3 Mn1 106.7(2) . . ?
C12 N3 H3 107.1 . . ?
C13 N3 Mn1 117.3(2) . . ?
C13 N3 H3 107.1 . . ?
C13 N3 C12 111.1(3) . . ?
C15 N4 Mn1 118.6(2) . . ?
C16 N4 Mn1 123.8(2) . . ?
C16 N4 C15 117.0(3) . . ?
O1 C1 C2 120.7(3) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 116.4(3) . . ?
C1 C2 Cl2 118.8(2) . . ?
C3 C2 Cl2 118.3(3) . . ?
C3 C2 C1 122.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 Cl1 119.4(3) . . ?
C5 C4 Cl1 119.6(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 117.8(3) . . ?
N1 C7 C6 125.0(3) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
N1 C8 C9 108.9(3) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 114.9(3) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N2 C10 C9 113.3(3) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
N2 C11 C12 109.1(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N3 C12 C11 109.0(3) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
N3 C13 C14 113.1(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115.4(3) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N4 C15 C14 109.2(3) . . ?
N4 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 H16 117.7 . . ?
N4 C16 C17 124.7(3) . . ?
C17 C16 H16 117.7 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C22 120.8(3) . . ?
C22 C17 C16 120.8(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 Cl3 120.0(3) . . ?
C18 C19 C20 120.9(3) . . ?
C20 C19 Cl3 119.0(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 Cl4 118.7(3) . . ?
C20 C21 C22 122.8(3) . . ?
C22 C21 Cl4 118.5(3) . . ?
O2 C22 C17 123.2(3) . . ?
O2 C22 C21 120.3(3) . . ?
C17 C22 C21 116.6(3) . . ?
O3 S1 C23 94.8(4) . . ?
O3A S1 O4A 113.2(5) . . ?
O3A S1 C23 119.2(6) . . ?
O4 S1 O3 132.0(6) . . ?
O4 S1 C23 114.3(5) . . ?
O4A S1 C23 100.6(4) . . ?
N5 S1 C23 100.8(3) . . ?
F1 C23 S1 110.7(7) . . ?
F1 C23 F2 107.9(7) . . ?
F1 C23 F3 115.2(9) . . ?
F1A C23 S1 102.0(8) . . ?
F2 C23 S1 117.3(5) . . ?
F2A C23 S1 101.4(9) . . ?
F2A C23 F1A 111.3(11) . . ?
F2A C23 F3A 122.3(12) . . ?
F3 C23 S1 108.2(5) . . ?
F3 C23 F2 97.1(9) . . ?
F3A C23 S1 112.9(6) . . ?
F3A C23 F1A 105.3(9) . . ?
O5 S2 C24 104.9(5) . . ?
O5 S2 N6 118.5(5) . . ?
O6 S2 O5 115.8(6) . . ?
O6 S2 C24 107.4(3) . . ?
O6 S2 N6 109.1(4) . . ?
N6 S2 C24 99.1(3) . . ?
O5A S2A O6A 118.9(8) . . ?
O5A S2A C24 102.0(7) . . ?
O6A S2A C24 105.2(5) . . ?
F4 C24 F5 114.0(7) . . ?
F4 C24 F6 106.7(7) . . ?
F5 C24 F6 100.9(7) . . ?
F5A C24 F4A 106.1(7) . . ?
F5A C24 F6A 115.4(8) . . ?
F6A C24 F4A 103.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 147.6(2) . . . . ?
Mn1 O1 C1 C6 -34.3(4) . . . . ?
Mn1 O2 C22 C17 -32.2(4) . . . . ?
Mn1 O2 C22 C21 149.4(2) . . . . ?
Mn1 N1 C7 C6 1.3(5) . . . . ?
Mn1 N1 C8 C9 -67.9(3) . . . . ?
Mn1 N2 C10 C9 58.2(3) . . . . ?
Mn1 N2 C11 C12 -41.4(3) . . . . ?
Mn1 N3 C12 C11 -41.7(3) . . . . ?
Mn1 N3 C13 C14 57.9(3) . . . . ?
Mn1 N4 C15 C14 -67.5(3) . . . . ?
Mn1 N4 C16 C17 3.6(5) . . . . ?
Cl1 C4 C5 C6 -177.9(2) . . . . ?
Cl2 C2 C3 C4 178.6(3) . . . . ?
Cl3 C19 C20 C21 -177.0(3) . . . . ?
Cl4 C21 C22 O2 1.4(4) . . . . ?
Cl4 C21 C22 C17 -177.1(3) . . . . ?
O1 C1 C2 Cl2 -0.7(4) . . . . ?
O1 C1 C2 C3 -179.5(3) . . . . ?
O1 C1 C6 C5 -178.2(3) . . . . ?
O1 C1 C6 C7 -2.6(5) . . . . ?
N1 Mn1 O1 C1 40.9(2) . . . . ?
N1 Mn1 O2 C22 -63.0(2) . . . . ?
N1 C8 C9 C10 66.8(4) . . . . ?
N2 Mn1 O1 C1 127.1(2) . . . . ?
N2 Mn1 O2 C22 -149.1(2) . . . . ?
N2 C11 C12 N3 57.3(4) . . . . ?
N3 Mn1 O1 C1 -149.9(2) . . . . ?
N3 Mn1 O2 C22 127.9(2) . . . . ?
N3 C13 C14 C15 -63.8(4) . . . . ?
N4 Mn1 O1 C1 -63.4(2) . . . . ?
N4 Mn1 O2 C22 41.2(2) . . . . ?
N4 C16 C17 C18 -168.3(4) . . . . ?
N4 C16 C17 C22 19.6(6) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C1 C6 C7 N1 18.9(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
C2 C3 C4 Cl1 -179.9(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C5 C6 C7 N1 -165.4(3) . . . . ?
C6 C1 C2 Cl2 -179.0(2) . . . . ?
C6 C1 C2 C3 2.2(5) . . . . ?
C7 N1 C8 C9 102.5(3) . . . . ?
C8 N1 C7 C6 -168.6(3) . . . . ?
C8 C9 C10 N2 -64.4(4) . . . . ?
C10 N2 C11 C12 -170.2(3) . . . . ?
C11 N2 C10 C9 -179.1(3) . . . . ?
C12 N3 C13 C14 -179.0(3) . . . . ?
C13 N3 C12 C11 -170.7(3) . . . . ?
C13 C14 C15 N4 66.7(4) . . . . ?
C15 N4 C16 C17 -167.3(3) . . . . ?
C16 N4 C15 C14 103.9(4) . . . . ?
C16 C17 C18 C19 -175.7(4) . . . . ?
C16 C17 C22 O2 -5.7(5) . . . . ?
C16 C17 C22 C21 172.8(3) . . . . ?
C17 C18 C19 Cl3 179.9(3) . . . . ?
C17 C18 C19 C20 3.3(6) . . . . ?
C18 C17 C22 O2 -177.6(3) . . . . ?
C18 C17 C22 C21 0.9(5) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 Cl4 176.8(3) . . . . ?
C19 C20 C21 C22 -2.4(6) . . . . ?
C20 C21 C22 O2 -179.3(3) . . . . ?
C20 C21 C22 C17 2.1(5) . . . . ?
C22 C17 C18 C19 -3.6(6) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -7 2 0.0152 0.0105 -7.0147 2.0288 0.3550 0.9102 0.0208
-1 7 -1 0.0325 -1.0109 7.0145 -1.0297 -0.4521 -0.8429 -0.1455
2 -4 -7 0.0450 2.0098 -4.0338 -6.9752 0.1648 0.4959 0.8526
-3 0 10 0.0858 -3.0046 0.0288 9.9899 -0.0267 0.0762 -1.0479
1 0 -10 0.0719 1.0047 -0.0376 -9.9895 -0.2432 0.0944 0.9911
-2 0 10 0.0790 -2.0047 0.0332 9.9897 0.1083 -0.0091 -1.0195
6 -1 1 0.1078 6.0009 -0.9728 1.0022 0.8876 -0.3947 0.1046
3 0 7 0.1165 2.9965 0.0426 6.9919 0.6697 -0.3818 -0.5887
-6 1 3 0.1013 -6.0028 0.9896 2.9936 -0.7363 0.3228 -0.4897

#===END
####################################################################### 
# 
# 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_1-185KCCDC1404711
_database_code_depnum_ccdc_archive 'CCDC 1404711'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, C2 F6 N O4 S2'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9196(3)
_cell_length_b                   20.8595(6)
_cell_length_c                   16.9831(4)
_cell_angle_alpha                107.737(2)
_cell_angle_beta                 106.146(2)
_cell_angle_gamma                87.684(2)
_cell_volume                     3211.27(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12270
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      71.1430
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.389
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2646
_exptl_crystal_size_mid          0.1465
_exptl_crystal_size_min          0.0608
_exptl_special_details           
;
 Data was collected with 63 ω scans in 
 1.0o increments with exposure depending on resolution.
 Crystal-to-detector distance was 50 mm.
 28076 full and partial reflection were collected.
;

_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28076
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.315
_diffrn_reflns_theta_min         4.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1355202000
_diffrn_orient_matrix_UB_12      -0.0387417000
_diffrn_orient_matrix_UB_13      -0.0002056000
_diffrn_orient_matrix_UB_21      -0.0837927000
_diffrn_orient_matrix_UB_22      -0.0587492000
_diffrn_orient_matrix_UB_23      -0.0756899000
_diffrn_orient_matrix_UB_31      0.0285612000
_diffrn_orient_matrix_UB_32      0.0327751000
_diffrn_orient_matrix_UB_33      -0.0640983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10760
_reflns_number_total             12282
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 Appearance of SuperCell Peaks. Cell is larger in comparison with
 the high and low temperature data on Mn(3,5-Sal2(323))NTf2 system. 
 It well corresponds to the plateau shown by magnetic measurements.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+0.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1241
_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.

 There are two independent Mn(3,5-Sal2(323))+ cation sites, one is in its low spin state
 and the other is in its high spin state.
 Two disordered NTf2- anion sites are treated with disorder model. Superstructure.
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
_computing_publication_material  'MERCURY 3.6(CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldric, 2015)'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49089(4) 0.49304(2) 0.26252(2) 0.02120(10) Uani 1 1 d . . . . .
Cl1 Cl 0.45610(10) 0.31455(3) -0.17530(4) 0.04752(19) Uani 1 1 d . . . . .
Cl2 Cl 0.18928(7) 0.50993(3) 0.00400(4) 0.03824(15) Uani 1 1 d . . . . .
Cl3 Cl 0.66779(10) 0.23088(4) 0.45872(6) 0.0566(2) Uani 1 1 d . . . . .
Cl4 Cl 0.76564(8) 0.49778(3) 0.53739(4) 0.04180(17) Uani 1 1 d . . . . .
O1 O 0.42572(18) 0.50640(8) 0.15369(11) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.55168(18) 0.48383(8) 0.37420(11) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.6575(2) 0.44883(10) 0.22838(14) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.6102(2) 0.58315(10) 0.31495(13) 0.0258(4) Uani 1 1 d . . . . .
H2 H 0.6161 0.5985 0.2669 0.031 Uiso 1 1 calc R . . . .
N3 N 0.3295(2) 0.55130(10) 0.29510(14) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.3229 0.5465 0.3495 0.033 Uiso 1 1 calc R . . . .
N4 N 0.3627(2) 0.41149(10) 0.22755(13) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.4339(2) 0.46267(11) 0.08068(16) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.3304(3) 0.45805(12) 0.00255(17) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.3356(3) 0.41281(13) -0.07514(17) 0.0321(5) Uani 1 1 d . . . . .
H3A H 0.2640 0.4099 -0.1251 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4494(3) 0.37169(12) -0.07756(17) 0.0336(6) Uani 1 1 d . . . . .
C5 C 0.5540(3) 0.37480(12) -0.00462(17) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.6305 0.3478 -0.0076 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5466(3) 0.41880(11) 0.07519(16) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.6611(3) 0.42208(12) 0.15008(17) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.7444 0.4034 0.1412 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7952(3) 0.45920(12) 0.29466(18) 0.0308(5) Uani 1 1 d . . . . .
H8A H 0.8631 0.4305 0.2713 0.037 Uiso 1 1 calc R . . . .
H8B H 0.7859 0.4474 0.3439 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8459(3) 0.53323(13) 0.32258(18) 0.0320(5) Uani 1 1 d . . . . .
H9A H 0.9412 0.5383 0.3600 0.038 Uiso 1 1 calc R . . . .
H9B H 0.8487 0.5449 0.2719 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7561(3) 0.58281(12) 0.36922(17) 0.0307(5) Uani 1 1 d . . . . .
H10A H 0.7530 0.5715 0.4200 0.037 Uiso 1 1 calc R . . . .
H10B H 0.7997 0.6277 0.3882 0.037 Uiso 1 1 calc R . . . .
C11 C 0.5285(3) 0.63271(12) 0.36431(17) 0.0310(5) Uani 1 1 d . . . . .
H11A H 0.5627 0.6782 0.3742 0.037 Uiso 1 1 calc R . . . .
H11B H 0.5393 0.6260 0.4197 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3753(3) 0.62288(12) 0.31295(17) 0.0313(5) Uani 1 1 d . . . . .
H12A H 0.3190 0.6530 0.3454 0.038 Uiso 1 1 calc R . . . .
H12B H 0.3634 0.6328 0.2593 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1865(3) 0.53558(14) 0.23362(18) 0.0336(5) Uani 1 1 d . . . . .
H13A H 0.1877 0.5442 0.1808 0.040 Uiso 1 1 calc R . . . .
H13B H 0.1213 0.5655 0.2581 0.040 Uiso 1 1 calc R . . . .
C14 C 0.1345(3) 0.46325(14) 0.21226(18) 0.0360(6) Uani 1 1 d . . . . .
H14A H 0.0387 0.4577 0.1755 0.043 Uiso 1 1 calc R . . . .
H14B H 0.1326 0.4551 0.2652 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2218(3) 0.40980(13) 0.16750(16) 0.0310(5) Uani 1 1 d . . . . .
H15A H 0.1758 0.3656 0.1504 0.037 Uiso 1 1 calc R . . . .
H15B H 0.2302 0.4187 0.1162 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3866(3) 0.36405(12) 0.26275(17) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.3241 0.3266 0.2393 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5040(3) 0.36489(12) 0.33624(17) 0.0294(5) Uani 1 1 d . . . . .
C18 C 0.5316(3) 0.30473(13) 0.35827(19) 0.0361(6) Uani 1 1 d . . . . .
H18 H 0.4802 0.2651 0.3231 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6343(3) 0.30476(14) 0.43157(19) 0.0380(6) Uani 1 1 d . . . . .
C20 C 0.7086(3) 0.36398(14) 0.48686(18) 0.0348(6) Uani 1 1 d . . . . .
H20 H 0.7780 0.3638 0.5365 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6769(3) 0.42333(13) 0.46645(17) 0.0312(5) Uani 1 1 d . . . . .
C22 C 0.5766(3) 0.42600(12) 0.39082(16) 0.0272(5) Uani 1 1 d . . . . .
Mn2 Mn 0.48212(4) 0.99712(2) 0.75931(2) 0.02058(10) Uani 1 1 d . . . . .
Cl5 Cl 0.46283(7) 0.80657(3) 0.32905(4) 0.03777(15) Uani 1 1 d . . . . .
Cl6 Cl 0.18652(7) 1.00493(3) 0.49684(4) 0.03482(14) Uani 1 1 d . . . . .
Cl7 Cl 0.62005(9) 0.73308(3) 0.95506(5) 0.04764(19) Uani 1 1 d . . . . .
Cl8 Cl 0.76308(8) 0.99461(3) 1.02822(4) 0.04125(17) Uani 1 1 d . . . . .
O3 O 0.42097(17) 1.00766(8) 0.64899(11) 0.0248(3) Uani 1 1 d . . . . .
O4 O 0.54142(18) 0.98704(8) 0.87002(11) 0.0256(3) Uani 1 1 d . . . . .
N5 N 0.6631(2) 0.95723(10) 0.72824(14) 0.0268(4) Uani 1 1 d . . . . .
N6 N 0.6053(2) 1.09305(10) 0.81557(14) 0.0273(4) Uani 1 1 d . . . . .
H6 H 0.6127 1.1087 0.7680 0.033 Uiso 1 1 calc R . . . .
N7 N 0.3163(2) 1.06247(10) 0.79207(14) 0.0292(4) Uani 1 1 d . . . . .
H7A H 0.3055 1.0581 0.8459 0.035 Uiso 1 1 calc R . . . .
N8 N 0.3354(2) 0.91813(10) 0.72665(13) 0.0272(4) Uani 1 1 d . . . . .
C23 C 0.4330(2) 0.96225(11) 0.57768(15) 0.0234(4) Uani 1 1 d . . . . .
C24 C 0.3300(3) 0.95400(12) 0.49912(16) 0.0264(5) Uani 1 1 d . . . . .
C25 C 0.3368(3) 0.90660(13) 0.42311(16) 0.0290(5) Uani 1 1 d . . . . .
H25 H 0.2652 0.9015 0.3725 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4525(3) 0.86680(12) 0.42379(16) 0.0291(5) Uani 1 1 d . . . . .
C27 C 0.5591(3) 0.87411(11) 0.49789(17) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.6375 0.8482 0.4968 0.034 Uiso 1 1 calc R . . . .
C28 C 0.5496(2) 0.92063(11) 0.57504(16) 0.0250(5) Uani 1 1 d . . . . .
C29 C 0.6670(3) 0.92825(11) 0.65097(16) 0.0272(5) Uani 1 1 d . . . . .
H29 H 0.7516 0.9107 0.6429 0.033 Uiso 1 1 calc R . . . .
C30 C 0.7974(3) 0.96971(12) 0.79655(17) 0.0291(5) Uani 1 1 d . . . . .
H30A H 0.8687 0.9425 0.7751 0.035 Uiso 1 1 calc R . . . .
H30B H 0.7864 0.9574 0.8451 0.035 Uiso 1 1 calc R . . . .
C31 C 0.8427(3) 1.04438(13) 0.82511(18) 0.0324(5) Uani 1 1 d . . . . .
H31A H 0.9376 1.0507 0.8631 0.039 Uiso 1 1 calc R . . . .
H31B H 0.8451 1.0565 0.7747 0.039 Uiso 1 1 calc R . . . .
C32 C 0.7496(3) 1.09259(12) 0.87111(16) 0.0287(5) Uani 1 1 d . . . . .
H32A H 0.7445 1.0800 0.9207 0.034 Uiso 1 1 calc R . . . .
H32B H 0.7925 1.1378 0.8919 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5208(3) 1.14145(12) 0.86345(18) 0.0326(5) Uani 1 1 d . . . . .
H33A H 0.5559 1.1871 0.8753 0.039 Uiso 1 1 calc R . . . .
H33B H 0.5288 1.1336 0.9180 0.039 Uiso 1 1 calc R . . . .
C34 C 0.3682(3) 1.13284(12) 0.81061(18) 0.0330(5) Uani 1 1 d . . . . .
H34A H 0.3124 1.1640 0.8422 0.040 Uiso 1 1 calc R . . . .
H34B H 0.3596 1.1425 0.7571 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1759(3) 1.04792(13) 0.72838(18) 0.0334(5) Uani 1 1 d . . . . .
H35A H 0.1829 1.0535 0.6750 0.040 Uiso 1 1 calc R . . . .
H35B H 0.1117 1.0805 0.7496 0.040 Uiso 1 1 calc R . . . .
C36 C 0.1153(3) 0.97738(14) 0.70996(18) 0.0356(6) Uani 1 1 d . . . . .
H36A H 0.0197 0.9736 0.6733 0.043 Uiso 1 1 calc R . . . .
H36B H 0.1111 0.9717 0.7639 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1965(3) 0.91978(13) 0.66681(17) 0.0313(5) Uani 1 1 d . . . . .
H37A H 0.1444 0.8772 0.6509 0.038 Uiso 1 1 calc R . . . .
H37B H 0.2080 0.9263 0.6149 0.038 Uiso 1 1 calc R . . . .
C38 C 0.3520(3) 0.87167(12) 0.76319(17) 0.0307(5) Uani 1 1 d . . . . .
H38 H 0.2832 0.8370 0.7426 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4718(3) 0.87001(12) 0.83477(16) 0.0276(5) Uani 1 1 d . . . . .
C40 C 0.4907(3) 0.80979(12) 0.85708(18) 0.0329(5) Uani 1 1 d . . . . .
H40 H 0.4309 0.7722 0.8244 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5975(3) 0.80690(13) 0.92717(18) 0.0326(5) Uani 1 1 d . . . . .
C42 C 0.6843(3) 0.86334(12) 0.97933(17) 0.0308(5) Uani 1 1 d . . . . .
H42 H 0.7564 0.8609 1.0268 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6614(3) 0.92324(12) 0.95939(16) 0.0285(5) Uani 1 1 d . . . . .
C44 C 0.5573(2) 0.92858(11) 0.88626(16) 0.0246(4) Uani 1 1 d . . . . .
S0A S 1.06867(12) 0.72640(6) 0.80750(8) 0.0324(2) Uani 0.904(3) 1 d . . P A 12
S00C S 0.86614(13) 0.77705(4) 0.69459(6) 0.0356(2) Uani 0.904(3) 1 d . . P A 12
S11 S 0.9246(15) 0.7817(8) 0.6809(9) 0.063(3) Uani 0.096(3) 1 d D U P A 11
S12 S 1.1207(19) 0.7251(5) 0.7907(10) 0.055(4) Uani 0.096(3) 1 d D . P A 11
F1 F 0.9624(3) 0.6867(2) 0.5806(2) 0.0794(10) Uani 0.908(5) 1 d . . P A 16
F1A F 0.942(3) 0.688(3) 0.550(2) 0.0794(10) Uani 0.092(5) 1 d D . P A 15
F2 F 0.7554(3) 0.66156(12) 0.58498(17) 0.0674(8) Uani 0.908(5) 1 d . . P A 16
F2A F 0.860(3) 0.6517(7) 0.6090(15) 0.0674(8) Uani 0.092(5) 1 d D . P A 15
F3 F 0.7832(4) 0.73654(16) 0.52788(17) 0.0715(8) Uani 0.908(5) 1 d . . P A 16
F3A F 0.728(2) 0.7189(17) 0.5347(17) 0.0715(8) Uani 0.092(5) 1 d D . P A 15
F4 F 1.1230(4) 0.85575(12) 0.88084(18) 0.0827(10) Uani 0.920(4) 1 d . U P A 14
F4A F 1.234(3) 0.8350(15) 0.911(2) 0.0827(10) Uani 0.080(4) 1 d D . P A 13
F5 F 1.0271(3) 0.80809(14) 0.94843(17) 0.0638(7) Uani 0.920(4) 1 d . . P A 14
F5A F 0.9901(16) 0.8174(17) 0.907(2) 0.0638(7) Uani 0.080(4) 1 d D . P A 13
F6 F 1.2440(3) 0.79268(17) 0.95120(16) 0.0756(9) Uani 0.920(4) 1 d . U P A 14
F6A F 1.185(3) 0.7673(14) 0.9571(16) 0.0756(9) Uani 0.080(4) 1 d D . P A 13
O5 O 0.9674(3) 0.82452(13) 0.6960(2) 0.0499(7) Uani 0.904(3) 1 d . . P A 12
O5A O 0.916(6) 0.831(2) 0.642(3) 0.115(11) Uani 0.096(3) 1 d . U P A 11
O6 O 0.7271(3) 0.79862(12) 0.69307(19) 0.0491(6) Uani 0.904(3) 1 d . . P A 12
O6A O 0.874(5) 0.784(2) 0.754(2) 0.115(11) Uani 0.096(3) 1 d D U P A 11
O7 O 1.1693(3) 0.72732(15) 0.7607(2) 0.0452(7) Uani 0.904(3) 1 d . . P A 12
O7A O 1.255(4) 0.7009(16) 0.800(2) 0.079(10) Uani 0.096(3) 1 d . U P A 11
O8 O 1.0683(3) 0.67262(13) 0.8435(2) 0.0473(6) Uani 0.904(3) 1 d . . P A 12
O8A O 1.025(3) 0.6762(15) 0.795(3) 0.082(10) Uani 0.096(3) 1 d D U P A 11
N9 N 0.9119(3) 0.73666(13) 0.76157(18) 0.0347(6) Uani 0.904(3) 1 d . . P A 12
N9A N 1.075(3) 0.7650(13) 0.7284(17) 0.040(6) Uani 0.096(3) 1 d . U P A 11
C45 C 0.8426(4) 0.71036(18) 0.5906(2) 0.0535(8) Uani 1 1 d D . . . .
C46 C 1.1183(4) 0.80017(18) 0.9021(2) 0.0516(8) Uani 1 1 d D . . . .
S0E S -0.0221(2) 0.72581(8) 0.29834(12) 0.0492(5) Uani 0.898(3) 1 d . . P B 6
S08 S 0.01412(11) 0.77870(6) 0.17374(8) 0.0281(2) Uani 0.898(3) 1 d . . P B 6
S9 S 0.007(2) 0.7629(8) 0.1908(10) 0.062(4) Uani 0.102(3) 1 d . U P B 5
S10 S -0.0363(17) 0.7156(8) 0.3138(9) 0.052(4) Uani 0.102(3) 1 d . . P B 5
F7 F 0.1519(3) 0.72177(14) 0.06291(18) 0.0665(9) Uani 0.868(6) 1 d . . P B 2
F7A F 0.012(4) 0.6961(15) 0.0329(14) 0.092(9) Uani 0.132(6) 1 d . U P B 1
F8 F 0.1329(5) 0.66271(15) 0.1431(2) 0.0735(12) Uani 0.868(6) 1 d D . P B 2
F8A F 0.196(2) 0.6872(16) 0.1307(19) 0.097(9) Uani 0.132(6) 1 d . U P B 1
F9 F -0.0456(4) 0.66972(17) 0.0403(2) 0.0810(12) Uani 0.868(6) 1 d . . P B 2
F9A F 0.022(3) 0.6434(7) 0.1058(18) 0.096(8) Uani 0.132(6) 1 d D U P B 1
F10 F -0.0215(3) 0.78457(17) 0.45728(16) 0.0738(10) Uani 0.894(6) 1 d . . P B 4
F10A F -0.159(2) 0.7741(12) 0.4140(19) 0.090(9) Uani 0.106(6) 1 d D U P B 3
F11 F -0.1963(3) 0.80776(19) 0.36633(19) 0.0757(10) Uani 0.894(6) 1 d . . P B 4
F11A F -0.141(3) 0.8351(11) 0.3440(14) 0.073(7) Uani 0.106(6) 1 d D U P B 3
F12 F 0.0033(4) 0.85222(13) 0.38991(19) 0.0758(10) Uani 0.894(6) 1 d . . P B 4
F12A F 0.065(2) 0.8268(12) 0.444(2) 0.101(11) Uani 0.106(6) 1 d D U P B 3
O9 O -0.0715(3) 0.81286(12) 0.11836(15) 0.0410(6) Uani 0.898(3) 1 d . . P B 6
O9A O -0.135(3) 0.7646(18) 0.156(2) 0.086(10) Uani 0.102(3) 1 d . U P B 5
O10 O 0.1441(4) 0.81260(19) 0.2299(2) 0.0493(9) Uani 0.898(3) 1 d . . P B 6
O10A O 0.101(3) 0.8167(14) 0.205(2) 0.043(7) Uani 0.102(3) 1 d . U P B 5
O11 O 0.1231(4) 0.7212(2) 0.3270(2) 0.0879(13) Uani 0.898(3) 1 d . U P B 6
O11A O 0.065(2) 0.6787(9) 0.3689(12) 0.036(4) Uani 0.102(3) 1 d . U P B 5
O12 O -0.1123(7) 0.6718(2) 0.2890(3) 0.0979(17) Uani 0.898(3) 1 d . U P B 6
O12A O -0.166(2) 0.6818(15) 0.2948(18) 0.037(6) Uani 0.102(3) 1 d . U P B 5
N10 N -0.0813(3) 0.74913(14) 0.21571(19) 0.0386(6) Uani 0.898(3) 1 d . . P B 6
N10A N 0.077(3) 0.7439(12) 0.2734(18) 0.043(6) Uani 0.102(3) 1 d . U P B 5
C47 C 0.0658(4) 0.70311(16) 0.1014(2) 0.0466(7) Uani 1 1 d D . . . .
C48 C -0.0617(3) 0.79603(18) 0.3837(2) 0.0452(7) Uani 1 1 d 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 1.8833(17) . ?
Mn1 O2 1.8906(17) . ?
Mn1 N1 2.001(2) . ?
Mn1 N2 2.0738(19) . ?
Mn1 N3 2.067(2) . ?
Mn1 N4 2.001(2) . ?
Cl1 C4 1.741(3) . ?
Cl2 C2 1.735(3) . ?
Cl3 C19 1.733(3) . ?
Cl4 C21 1.737(3) . ?
O1 C1 1.318(3) . ?
O2 C22 1.319(3) . ?
N1 C7 1.286(3) . ?
N1 C8 1.483(3) . ?
N2 H2 0.9800 . ?
N2 C10 1.485(3) . ?
N2 C11 1.487(3) . ?
N3 H3 0.9800 . ?
N3 C12 1.494(3) . ?
N3 C13 1.488(3) . ?
N4 C15 1.478(3) . ?
N4 C16 1.287(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.382(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(4) . ?
C4 C5 1.363(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(3) . ?
C6 C7 1.436(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.514(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.516(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.447(4) . ?
C17 C18 1.411(3) . ?
C17 C22 1.409(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C19 C20 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C21 C22 1.404(4) . ?
Mn2 O3 1.8801(17) . ?
Mn2 O4 1.8818(17) . ?
Mn2 N5 2.081(2) . ?
Mn2 N6 2.189(2) . ?
Mn2 N7 2.177(2) . ?
Mn2 N8 2.081(2) . ?
Cl5 C26 1.740(3) . ?
Cl6 C24 1.740(2) . ?
Cl7 C41 1.733(2) . ?
Cl8 C43 1.734(2) . ?
O3 C23 1.323(3) . ?
O4 C44 1.324(3) . ?
N5 C29 1.278(3) . ?
N5 C30 1.474(3) . ?
N6 H6 0.9800 . ?
N6 C32 1.481(3) . ?
N6 C33 1.481(3) . ?
N7 H7A 0.9800 . ?
N7 C34 1.486(3) . ?
N7 C35 1.483(3) . ?
N8 C37 1.473(3) . ?
N8 C38 1.284(3) . ?
C23 C24 1.404(3) . ?
C23 C28 1.421(3) . ?
C24 C25 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C26 C27 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(3) . ?
C28 C29 1.449(3) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.529(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.524(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.516(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.520(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.531(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C38 C39 1.453(3) . ?
C39 C40 1.410(3) . ?
C39 C44 1.413(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(4) . ?
C41 C42 1.391(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 C44 1.408(3) . ?
S0A O7 1.442(3) . ?
S0A O8 1.433(3) . ?
S0A N9 1.573(3) . ?
S0A C46 1.818(3) . ?
S00C O5 1.429(2) . ?
S00C O6 1.429(3) . ?
S00C N9 1.574(3) . ?
S00C C45 1.846(4) . ?
S11 O5A 1.37(4) . ?
S11 O6A 1.451(10) . ?
S11 N9A 1.57(3) . ?
S11 C45 1.800(14) . ?
S12 O7A 1.39(4) . ?
S12 O8A 1.448(10) . ?
S12 N9A 1.50(3) . ?
S12 C46 2.061(16) . ?
F1 C45 1.303(5) . ?
F1A C45 1.348(10) . ?
F2 C45 1.327(4) . ?
F2A C45 1.347(10) . ?
F3 C45 1.326(4) . ?
F3A C45 1.309(10) . ?
F4 C46 1.321(5) . ?
F4A C46 1.335(10) . ?
F5 C46 1.331(4) . ?
F5A C46 1.324(10) . ?
F6 C46 1.326(4) . ?
F6A C46 1.339(10) . ?
S0E O11 1.396(4) . ?
S0E O12 1.410(5) . ?
S0E N10 1.577(3) . ?
S0E C48 1.837(4) . ?
S08 O9 1.424(2) . ?
S08 O10 1.432(4) . ?
S08 N10 1.573(3) . ?
S08 C47 1.834(3) . ?
S9 O9A 1.38(3) . ?
S9 O10A 1.41(3) . ?
S9 N10A 1.54(3) . ?
S9 C47 1.864(17) . ?
S10 O11A 1.53(3) . ?
S10 O12A 1.40(3) . ?
S10 N10A 1.68(3) . ?
S10 C48 1.790(15) . ?
F7 C47 1.341(4) . ?
F7A C47 1.10(2) . ?
F8 C47 1.308(4) . ?
F8A C47 1.32(2) . ?
F9 C47 1.329(5) . ?
F9A C47 1.365(10) . ?
F10 C48 1.295(4) . ?
F10A C48 1.366(10) . ?
F11 C48 1.314(4) . ?
F11A C48 1.315(10) . ?
F12 C48 1.322(4) . ?
F12A C48 1.41(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
O1 Mn1 O2 176.97(7) . . ?
O1 Mn1 N1 89.03(8) . . ?
O1 Mn1 N2 92.52(8) . . ?
O1 Mn1 N3 86.83(8) . . ?
O1 Mn1 N4 92.92(8) . . ?
O2 Mn1 N1 93.59(8) . . ?
O2 Mn1 N2 86.05(8) . . ?
O2 Mn1 N3 90.37(8) . . ?
O2 Mn1 N4 88.18(8) . . ?
N1 Mn1 N2 87.90(8) . . ?
N1 Mn1 N3 171.46(8) . . ?
N3 Mn1 N2 84.84(8) . . ?
N4 Mn1 N1 99.41(8) . . ?
N4 Mn1 N2 170.96(9) . . ?
N4 Mn1 N3 88.26(8) . . ?
C1 O1 Mn1 124.90(15) . . ?
C22 O2 Mn1 124.72(16) . . ?
C7 N1 Mn1 124.32(18) . . ?
C7 N1 C8 115.7(2) . . ?
C8 N1 Mn1 118.74(16) . . ?
Mn1 N2 H2 107.2 . . ?
C10 N2 Mn1 117.93(15) . . ?
C10 N2 H2 107.2 . . ?
C10 N2 C11 110.3(2) . . ?
C11 N2 Mn1 106.63(15) . . ?
C11 N2 H2 107.2 . . ?
Mn1 N3 H3 107.0 . . ?
C12 N3 Mn1 106.59(15) . . ?
C12 N3 H3 107.0 . . ?
C13 N3 Mn1 117.93(15) . . ?
C13 N3 H3 107.0 . . ?
C13 N3 C12 110.7(2) . . ?
C15 N4 Mn1 118.58(16) . . ?
C16 N4 Mn1 124.08(17) . . ?
C16 N4 C15 116.6(2) . . ?
O1 C1 C2 121.0(2) . . ?
O1 C1 C6 122.8(2) . . ?
C2 C1 C6 116.3(2) . . ?
C1 C2 Cl2 119.02(19) . . ?
C3 C2 Cl2 118.4(2) . . ?
C3 C2 C1 122.5(2) . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 Cl1 119.2(2) . . ?
C5 C4 Cl1 119.7(2) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 120.7(2) . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C7 118.3(2) . . ?
N1 C7 C6 125.1(2) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.2(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.7(2) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N2 C10 C9 113.1(2) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
N2 C11 C12 108.6(2) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N3 C12 C11 108.11(19) . . ?
N3 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
N3 C13 C14 113.2(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 115.2(2) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
N4 C15 C14 109.1(2) . . ?
N4 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 H16 117.7 . . ?
N4 C16 C17 124.5(2) . . ?
C17 C16 H16 117.7 . . ?
C18 C17 C16 118.2(2) . . ?
C22 C17 C16 120.6(2) . . ?
C22 C17 C18 120.7(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 Cl3 119.9(2) . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 Cl3 119.0(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 Cl4 118.6(2) . . ?
C20 C21 C22 122.9(2) . . ?
C22 C21 Cl4 118.46(19) . . ?
O2 C22 C17 122.9(2) . . ?
O2 C22 C21 120.4(2) . . ?
C21 C22 C17 116.7(2) . . ?
O3 Mn2 O4 179.33(7) . . ?
O3 Mn2 N5 87.66(8) . . ?
O3 Mn2 N6 93.53(8) . . ?
O3 Mn2 N7 87.41(8) . . ?
O3 Mn2 N8 92.46(8) . . ?
O4 Mn2 N5 93.01(8) . . ?
O4 Mn2 N6 86.50(7) . . ?
O4 Mn2 N7 91.93(8) . . ?
O4 Mn2 N8 87.35(8) . . ?
N5 Mn2 N6 85.04(8) . . ?
N5 Mn2 N7 165.44(8) . . ?
N7 Mn2 N6 81.60(8) . . ?
N8 Mn2 N5 108.33(8) . . ?
N8 Mn2 N6 165.56(8) . . ?
N8 Mn2 N7 85.56(8) . . ?
C23 O3 Mn2 124.56(15) . . ?
C44 O4 Mn2 124.91(15) . . ?
C29 N5 Mn2 123.09(17) . . ?
C29 N5 C30 117.5(2) . . ?
C30 N5 Mn2 119.04(16) . . ?
Mn2 N6 H6 107.5 . . ?
C32 N6 Mn2 117.02(14) . . ?
C32 N6 H6 107.5 . . ?
C32 N6 C33 110.7(2) . . ?
C33 N6 Mn2 106.34(15) . . ?
C33 N6 H6 107.5 . . ?
Mn2 N7 H7A 107.2 . . ?
C34 N7 Mn2 106.98(15) . . ?
C34 N7 H7A 107.2 . . ?
C35 N7 Mn2 116.51(15) . . ?
C35 N7 H7A 107.2 . . ?
C35 N7 C34 111.4(2) . . ?
C37 N8 Mn2 118.73(15) . . ?
C38 N8 Mn2 123.72(17) . . ?
C38 N8 C37 117.0(2) . . ?
O3 C23 C24 120.7(2) . . ?
O3 C23 C28 123.0(2) . . ?
C24 C23 C28 116.3(2) . . ?
C23 C24 Cl6 118.89(19) . . ?
C25 C24 Cl6 118.3(2) . . ?
C25 C24 C23 122.8(2) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(2) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 Cl5 119.5(2) . . ?
C27 C26 Cl5 119.3(2) . . ?
C27 C26 C25 121.2(2) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C29 121.0(2) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 C29 117.8(2) . . ?
N5 C29 C28 124.9(2) . . ?
N5 C29 H29 117.6 . . ?
C28 C29 H29 117.6 . . ?
N5 C30 H30A 109.8 . . ?
N5 C30 H30B 109.8 . . ?
N5 C30 C31 109.2(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.4(2) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N6 C32 C31 113.3(2) . . ?
N6 C32 H32A 108.9 . . ?
N6 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N6 C33 H33A 109.7 . . ?
N6 C33 H33B 109.7 . . ?
N6 C33 C34 109.7(2) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N7 C34 C33 109.2(2) . . ?
N7 C34 H34A 109.8 . . ?
N7 C34 H34B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
N7 C35 H35A 108.9 . . ?
N7 C35 H35B 108.9 . . ?
N7 C35 C36 113.4(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C35 C36 C37 115.4(2) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
N8 C37 C36 109.6(2) . . ?
N8 C37 H37A 109.8 . . ?
N8 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N8 C38 H38 118.0 . . ?
N8 C38 C39 124.0(2) . . ?
C39 C38 H38 118.0 . . ?
C40 C39 C38 117.5(2) . . ?
C40 C39 C44 120.8(2) . . ?
C44 C39 C38 121.3(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 Cl7 119.8(2) . . ?
C40 C41 C42 121.2(2) . . ?
C42 C41 Cl7 118.9(2) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(2) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 Cl8 118.6(2) . . ?
C42 C43 C44 122.6(2) . . ?
C44 C43 Cl8 118.84(18) . . ?
O4 C44 C39 123.4(2) . . ?
O4 C44 C43 119.8(2) . . ?
C43 C44 C39 116.8(2) . . ?
O7 S0A N9 116.0(2) . . ?
O7 S0A C46 104.71(19) . . ?
O8 S0A O7 119.0(2) . . ?
O8 S0A N9 107.66(16) . . ?
O8 S0A C46 103.04(18) . . ?
N9 S0A C46 104.58(17) . . ?
O5 S00C O6 117.93(16) . . ?
O5 S00C N9 117.10(17) . . ?
O5 S00C C45 105.00(19) . . ?
O6 S00C N9 108.18(17) . . ?
O6 S00C C45 103.88(17) . . ?
N9 S00C C45 102.63(16) . . ?
O5A S11 O6A 127(3) . . ?
O5A S11 N9A 117(3) . . ?
O5A S11 C45 101(2) . . ?
O6A S11 N9A 91(2) . . ?
O6A S11 C45 110(2) . . ?
N9A S11 C45 110.5(12) . . ?
O7A S12 O8A 110(2) . . ?
O7A S12 N9A 116(2) . . ?
O7A S12 C46 109.0(17) . . ?
O8A S12 N9A 121(2) . . ?
O8A S12 C46 98.6(19) . . ?
N9A S12 C46 98.6(12) . . ?
S0A N9 S00C 124.45(18) . . ?
S12 N9A S11 131(2) . . ?
F1 C45 F2 111.0(4) . . ?
F1 C45 F3 108.8(4) . . ?
F2A C45 F1A 83(3) . . ?
F3 C45 F2 107.4(3) . . ?
F3A C45 F1A 109(2) . . ?
F3A C45 F2A 119.9(18) . . ?
F4 C46 F5 107.8(3) . . ?
F4 C46 F6 108.8(3) . . ?
F4A C46 F6A 94(2) . . ?
F5A C46 F4A 134(2) . . ?
F5A C46 F6A 115(2) . . ?
F6 C46 F5 108.2(3) . . ?
O11 S0E O12 119.7(3) . . ?
O11 S0E N10 117.5(2) . . ?
O11 S0E C48 103.9(2) . . ?
O12 S0E N10 106.3(3) . . ?
O12 S0E C48 104.6(2) . . ?
N10 S0E C48 102.72(16) . . ?
O9 S08 O10 116.7(2) . . ?
O9 S08 N10 108.83(16) . . ?
O9 S08 C47 104.98(16) . . ?
O10 S08 N10 116.8(2) . . ?
O10 S08 C47 104.7(2) . . ?
N10 S08 C47 103.12(17) . . ?
O9A S9 O10A 122(2) . . ?
O9A S9 N10A 125(3) . . ?
O9A S9 C47 103.5(17) . . ?
O10A S9 N10A 97.9(18) . . ?
O10A S9 C47 96.3(18) . . ?
N10A S9 C47 107.5(13) . . ?
O11A S10 N10A 99.3(15) . . ?
O11A S10 C48 107.5(10) . . ?
O12A S10 O11A 103.1(17) . . ?
O12A S10 N10A 145.7(18) . . ?
O12A S10 C48 101.5(15) . . ?
N10A S10 C48 96.1(11) . . ?
S08 N10 S0E 123.6(2) . . ?
S9 N10A S10 114.3(18) . . ?
F7A C47 F8A 124(2) . . ?
F7A C47 F9A 98(2) . . ?
F8 C47 F7 108.0(3) . . ?
F8 C47 F9 109.1(4) . . ?
F8A C47 F9A 88.1(18) . . ?
F9 C47 F7 107.9(3) . . ?
F10 C48 F11 109.2(3) . . ?
F10 C48 F12 108.8(3) . . ?
F10A C48 F12A 117.7(15) . . ?
F11 C48 F12 105.8(3) . . ?
F11A C48 F10A 98.4(18) . . ?
F11A C48 F12A 115.6(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 148.13(18) . . . . ?
Mn1 O1 C1 C6 -33.1(3) . . . . ?
Mn1 O2 C22 C17 -30.8(3) . . . . ?
Mn1 O2 C22 C21 150.6(2) . . . . ?
Mn1 N1 C7 C6 -0.9(3) . . . . ?
Mn1 N1 C8 C9 -66.8(2) . . . . ?
Mn1 N2 C10 C9 57.4(3) . . . . ?
Mn1 N2 C11 C12 -40.9(2) . . . . ?
Mn1 N3 C12 C11 -41.9(2) . . . . ?
Mn1 N3 C13 C14 56.4(3) . . . . ?
Mn1 N4 C15 C14 -66.8(2) . . . . ?
Mn1 N4 C16 C17 4.5(4) . . . . ?
Cl1 C4 C5 C6 -177.34(18) . . . . ?
Cl2 C2 C3 C4 178.89(19) . . . . ?
Cl3 C19 C20 C21 -177.3(2) . . . . ?
Cl4 C21 C22 O2 0.5(3) . . . . ?
Cl4 C21 C22 C17 -178.17(19) . . . . ?
O1 C1 C2 Cl2 -1.2(3) . . . . ?
O1 C1 C2 C3 -180.0(2) . . . . ?
O1 C1 C6 C5 -177.4(2) . . . . ?
O1 C1 C6 C7 -2.3(3) . . . . ?
N1 Mn1 O1 C1 39.08(18) . . . . ?
N1 Mn1 O2 C22 -58.28(19) . . . . ?
N1 C8 C9 C10 65.8(3) . . . . ?
N2 Mn1 O1 C1 126.93(18) . . . . ?
N2 Mn1 O2 C22 -145.92(19) . . . . ?
N2 C11 C12 N3 56.5(3) . . . . ?
N3 Mn1 O1 C1 -148.38(18) . . . . ?
N3 Mn1 O2 C22 129.28(19) . . . . ?
N3 C13 C14 C15 -62.4(3) . . . . ?
N4 Mn1 O1 C1 -60.29(18) . . . . ?
N4 Mn1 O2 C22 41.03(19) . . . . ?
N4 C16 C17 C18 -168.7(3) . . . . ?
N4 C16 C17 C22 19.7(4) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C6 C7 N1 19.5(4) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 C7 176.6(2) . . . . ?
C2 C3 C4 Cl1 179.91(19) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C5 C6 C7 N1 -165.3(2) . . . . ?
C6 C1 C2 Cl2 179.90(17) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
C7 N1 C8 C9 100.9(3) . . . . ?
C8 N1 C7 C6 -167.8(2) . . . . ?
C8 C9 C10 N2 -62.9(3) . . . . ?
C10 N2 C11 C12 -170.1(2) . . . . ?
C11 N2 C10 C9 -179.9(2) . . . . ?
C12 N3 C13 C14 179.5(2) . . . . ?
C13 N3 C12 C11 -171.3(2) . . . . ?
C13 C14 C15 N4 65.9(3) . . . . ?
C15 N4 C16 C17 -165.7(2) . . . . ?
C16 N4 C15 C14 103.9(3) . . . . ?
C16 C17 C18 C19 -174.5(3) . . . . ?
C16 C17 C22 O2 -6.6(4) . . . . ?
C16 C17 C22 C21 172.0(2) . . . . ?
C17 C18 C19 Cl3 179.8(2) . . . . ?
C17 C18 C19 C20 2.6(5) . . . . ?
C18 C17 C22 O2 -178.0(2) . . . . ?
C18 C17 C22 C21 0.6(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 Cl4 177.9(2) . . . . ?
C19 C20 C21 C22 -2.3(4) . . . . ?
C20 C21 C22 O2 -179.3(2) . . . . ?
C20 C21 C22 C17 2.0(4) . . . . ?
C22 C17 C18 C19 -2.9(4) . . . . ?
Mn2 O3 C23 C24 145.85(18) . . . . ?
Mn2 O3 C23 C28 -35.6(3) . . . . ?
Mn2 O4 C44 C39 -33.6(3) . . . . ?
Mn2 O4 C44 C43 148.13(19) . . . . ?
Mn2 N5 C29 C28 1.7(3) . . . . ?
Mn2 N5 C30 C31 -68.6(2) . . . . ?
Mn2 N6 C32 C31 58.8(2) . . . . ?
Mn2 N6 C33 C34 -42.7(2) . . . . ?
Mn2 N7 C34 C33 -41.9(2) . . . . ?
Mn2 N7 C35 C36 59.4(3) . . . . ?
Mn2 N8 C37 C36 -67.7(2) . . . . ?
Mn2 N8 C38 C39 3.2(4) . . . . ?
Cl5 C26 C27 C28 -177.71(18) . . . . ?
Cl6 C24 C25 C26 178.45(19) . . . . ?
Cl7 C41 C42 C43 -176.7(2) . . . . ?
Cl8 C43 C44 O4 1.9(3) . . . . ?
Cl8 C43 C44 C39 -176.53(19) . . . . ?
O3 C23 C24 Cl6 0.4(3) . . . . ?
O3 C23 C24 C25 -179.1(2) . . . . ?
O3 C23 C28 C27 -178.9(2) . . . . ?
O3 C23 C28 C29 -3.1(3) . . . . ?
N5 Mn2 O3 C23 42.61(18) . . . . ?
N5 Mn2 O4 C44 -66.50(19) . . . . ?
N5 C30 C31 C32 67.2(3) . . . . ?
N6 Mn2 O3 C23 127.50(18) . . . . ?
N6 Mn2 O4 C44 -151.34(19) . . . . ?
N6 C33 C34 N7 58.7(3) . . . . ?
N7 Mn2 O3 C23 -151.09(18) . . . . ?
N7 Mn2 O4 C44 127.20(19) . . . . ?
N7 C35 C36 C37 -64.8(3) . . . . ?
N8 Mn2 O3 C23 -65.65(18) . . . . ?
N8 Mn2 O4 C44 41.74(19) . . . . ?
N8 C38 C39 C40 -167.5(3) . . . . ?
N8 C38 C39 C44 19.4(4) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C23 C28 C29 N5 19.6(4) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C23 C28 C29 175.5(2) . . . . ?
C24 C25 C26 Cl5 179.68(18) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 2.3(4) . . . . ?
C26 C27 C28 C23 -2.0(4) . . . . ?
C26 C27 C28 C29 -177.9(2) . . . . ?
C27 C28 C29 N5 -164.5(2) . . . . ?
C28 C23 C24 Cl6 -178.20(17) . . . . ?
C28 C23 C24 C25 2.3(3) . . . . ?
C29 N5 C30 C31 104.2(2) . . . . ?
C30 N5 C29 C28 -170.8(2) . . . . ?
C30 C31 C32 N6 -64.8(3) . . . . ?
C32 N6 C33 C34 -170.8(2) . . . . ?
C33 N6 C32 C31 -179.2(2) . . . . ?
C34 N7 C35 C36 -177.6(2) . . . . ?
C35 N7 C34 C33 -170.3(2) . . . . ?
C35 C36 C37 N8 66.6(3) . . . . ?
C37 N8 C38 C39 -168.4(2) . . . . ?
C38 N8 C37 C36 104.4(3) . . . . ?
C38 C39 C40 C41 -176.3(3) . . . . ?
C38 C39 C44 O4 -4.9(4) . . . . ?
C38 C39 C44 C43 173.4(2) . . . . ?
C39 C40 C41 Cl7 179.6(2) . . . . ?
C39 C40 C41 C42 2.9(4) . . . . ?
C40 C39 C44 O4 -177.8(2) . . . . ?
C40 C39 C44 C43 0.5(4) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 Cl8 176.2(2) . . . . ?
C41 C42 C43 C44 -2.7(4) . . . . ?
C42 C43 C44 O4 -179.2(2) . . . . ?
C42 C43 C44 C39 2.4(4) . . . . ?
C44 C39 C40 C41 -3.2(4) . . . . ?
O5 S00C N9 S0A -21.0(3) . . . . ?
O5A S11 N9A S12 167(3) . . . . ?
O6 S00C N9 S0A -157.2(2) . . . . ?
O6A S11 N9A S12 33(3) . . . . ?
O7 S0A N9 S00C -27.8(3) . . . . ?
O7A S12 N9A S11 160(2) . . . . ?
O8 S0A N9 S00C -163.9(2) . . . . ?
O8A S12 N9A S11 21(4) . . . . ?
C45 S00C N9 S0A 93.4(2) . . . . ?
C45 S11 N9A S12 -78(3) . . . . ?
C46 S0A N9 S00C 87.0(2) . . . . ?
C46 S12 N9A S11 -84(2) . . . . ?
O9 S08 N10 S0E -162.6(2) . . . . ?
O9A S9 N10A S10 7(3) . . . . ?
O10 S08 N10 S0E -27.9(3) . . . . ?
O10A S9 N10A S10 146(2) . . . . ?
O11 S0E N10 S08 -10.6(4) . . . . ?
O11A S10 N10A S9 159.9(16) . . . . ?
O12 S0E N10 S08 -147.7(3) . . . . ?
O12A S10 N10A S9 30(4) . . . . ?
C47 S08 N10 S0E 86.3(2) . . . . ?
C47 S9 N10A S10 -114.5(17) . . . . ?
C48 S0E N10 S08 102.7(2) . . . . ?
C48 S10 N10A S9 -91.2(16) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -10 -5 0.0076 0.0016 -10.1189 -4.9172 0.3932 0.9665 -0.0164
0 9 5 0.0570 -0.0015 9.1148 4.9250 -0.3543 -0.9081 -0.0170
3 5 -11 0.0385 3.0074 4.8697 -11.0277 0.2212 0.2966 0.9524
1 9 -10 0.0619 1.0036 8.8878 -10.0610 -0.2063 0.1553 0.9649
-2 -9 10 0.0844 -2.0053 -8.8947 10.0605 0.0708 -0.0709 -0.9937
6 -4 2 0.1125 6.0099 -3.9435 2.0327 0.9668 -0.4258 -0.0879
-6 -4 5 0.0903 -6.0112 -3.9800 5.0237 -0.6615 0.3573 -0.6241
0 10 5 0.0532 -0.0016 10.1189 4.9172 -0.3932 -0.9665 0.0164

#===END
####################################################################### 
# 
# 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_1-260K
_database_code_depnum_ccdc_archive 'CCDC 1428981'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, 2(C F3 N0.5 O2 S)'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9941(4)
_cell_length_b                   11.2766(4)
_cell_length_c                   15.4647(5)
_cell_angle_alpha                102.353(3)
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                100.272(3)
_cell_volume                     1629.38(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      71.1960
_cell_measurement_theta_min      4.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2423
_exptl_crystal_size_mid          0.1609
_exptl_crystal_size_min          0.0601
_exptl_special_details           
;
 Data was collected with 63 ω scans in 
 1.0o increments with exposure depending on resolution.
 Crystal-to-detector distance was 50 mm.
 14653 full and partial reflection were collected.
;

_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.341
_diffrn_reflns_theta_min         4.121
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1337608000
_diffrn_orient_matrix_UB_12      -0.0403488000
_diffrn_orient_matrix_UB_13      0.0375130000
_diffrn_orient_matrix_UB_21      -0.0853566000
_diffrn_orient_matrix_UB_22      -0.1344942000
_diffrn_orient_matrix_UB_23      -0.0183297000
_diffrn_orient_matrix_UB_31      0.0276463000
_diffrn_orient_matrix_UB_32      -0.0300884000
_diffrn_orient_matrix_UB_33      -0.0961763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5756
_reflns_number_total             6295
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1484P)²+1.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2240
_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.

 Majority of Mn(3,5-Sal2(323))+ cation is in its high spin state. 
 Two disordered NTf2- anion sites are treated with disorder model. 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
_computing_publication_material  'MERCURY 3.6(CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldric, 2015)'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48555(6) 0.75551(5) 0.26614(4) 0.0316(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46218(18) 0.13843(11) 0.01630(9) 0.0670(4) Uani 1 1 d . . . . .
Cl2 Cl 0.18991(12) 0.50492(11) -0.00555(8) 0.0543(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6336(2) 0.68598(15) 0.72139(9) 0.0859(5) Uani 1 1 d . . . . .
Cl4 Cl 0.76532(15) 1.02526(12) 0.53653(8) 0.0642(4) Uani 1 1 d . . . . .
O1 O 0.4226(3) 0.6569(3) 0.14534(18) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.5464(3) 0.8559(3) 0.38629(18) 0.0379(6) Uani 1 1 d . . . . .
N1 N 0.6625(4) 0.6840(3) 0.2739(2) 0.0416(7) Uani 1 1 d . . . . .
N2 N 0.6069(4) 0.9069(3) 0.2277(2) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.6129 0.8747 0.1648 0.051 Uiso 1 1 calc R . . . .
N3 N 0.3216(4) 0.8520(3) 0.2359(2) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.3124 0.9013 0.2940 0.051 Uiso 1 1 calc R . . . .
N4 N 0.3427(4) 0.6426(3) 0.3121(2) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.4344(4) 0.5404(4) 0.1177(3) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.3314(4) 0.4549(4) 0.0461(3) 0.0408(8) Uani 1 1 d . . . . .
C3 C 0.3384(5) 0.3329(4) 0.0153(3) 0.0463(9) Uani 1 1 d . . . . .
H3A H 0.2673 0.2781 -0.0309 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4533(5) 0.2927(4) 0.0541(3) 0.0470(10) Uani 1 1 d . . . . .
C5 C 0.5578(5) 0.3719(4) 0.1220(3) 0.0470(10) Uani 1 1 d . . . . .
H5 H 0.6351 0.3441 0.1463 0.056 Uiso 1 1 calc R . . . .
C6 C 0.5489(4) 0.4959(4) 0.1555(3) 0.0394(8) Uani 1 1 d . . . . .
C7 C 0.6657(4) 0.5776(4) 0.2246(3) 0.0439(9) Uani 1 1 d . . . . .
H7 H 0.7492 0.5515 0.2340 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7979(4) 0.7647(4) 0.3294(3) 0.0483(10) Uani 1 1 d . . . . .
H8A H 0.8681 0.7157 0.3347 0.058 Uiso 1 1 calc R . . . .
H8B H 0.7883 0.8013 0.3901 0.058 Uiso 1 1 calc R . . . .
C9 C 0.8425(5) 0.8671(5) 0.2836(4) 0.0522(11) Uani 1 1 d . . . . .
H9A H 0.9376 0.9114 0.3145 0.063 Uiso 1 1 calc R . . . .
H9B H 0.8431 0.8285 0.2213 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7513(5) 0.9610(4) 0.2823(3) 0.0483(10) Uani 1 1 d . . . . .
H10A H 0.7480 0.9981 0.3444 0.058 Uiso 1 1 calc R . . . .
H10B H 0.7939 1.0271 0.2582 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5238(5) 1.0032(4) 0.2274(3) 0.0506(10) Uani 1 1 d . . . . .
H11A H 0.5581 1.0601 0.1933 0.061 Uiso 1 1 calc R . . . .
H11B H 0.5332 1.0507 0.2893 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3724(5) 0.9413(5) 0.1846(3) 0.0502(10) Uani 1 1 d . . . . .
H12A H 0.3171 1.0038 0.1855 0.060 Uiso 1 1 calc R . . . .
H12B H 0.3624 0.8974 0.1217 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1809(5) 0.7734(5) 0.1874(3) 0.0512(11) Uani 1 1 d . . . . .
H13A H 0.1862 0.7262 0.1283 0.061 Uiso 1 1 calc R . . . .
H13B H 0.1168 0.8270 0.1775 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1233(5) 0.6834(5) 0.2393(4) 0.0541(11) Uani 1 1 d . . . . .
H14A H 0.1207 0.7311 0.2988 0.065 Uiso 1 1 calc R . . . .
H14B H 0.0277 0.6421 0.2073 0.065 Uiso 1 1 calc R . . . .
C15 C 0.2046(5) 0.5843(4) 0.2520(3) 0.0476(10) Uani 1 1 d . . . . .
H15A H 0.1540 0.5248 0.2781 0.057 Uiso 1 1 calc R . . . .
H15B H 0.2149 0.5398 0.1934 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3623(5) 0.6313(4) 0.3936(3) 0.0467(10) Uani 1 1 d . . . . .
H16 H 0.2958 0.5735 0.4071 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4814(5) 0.7023(4) 0.4668(3) 0.0434(9) Uani 1 1 d . . . . .
C18 C 0.5020(6) 0.6646(5) 0.5479(3) 0.0546(11) Uani 1 1 d . . . . .
H18 H 0.4437 0.5930 0.5522 0.066 Uiso 1 1 calc R . . . .
C19 C 0.6082(6) 0.7329(5) 0.6213(3) 0.0551(11) Uani 1 1 d . . . . .
C20 C 0.6916(5) 0.8434(5) 0.6176(3) 0.0508(10) Uani 1 1 d . . . . .
H20 H 0.7629 0.8899 0.6673 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6666(5) 0.8832(4) 0.5385(3) 0.0448(9) Uani 1 1 d . . . . .
C22 C 0.5641(4) 0.8144(4) 0.4605(3) 0.0382(8) Uani 1 1 d . . . . .
S1 S 0.9018(3) 0.47108(19) 0.41831(15) 0.1069(8) Uani 1 1 d D . . . .
F1 F 0.7507(17) 0.2587(19) 0.3276(13) 0.149(6) Uani 0.558(10) 1 d . U P A 9
F1A F 0.792(2) 0.280(2) 0.2929(10) 0.149(6) Uani 0.442(10) 1 d D U P A 8
F2 F 0.9621(12) 0.2461(12) 0.3539(10) 0.127(3) Uani 0.558(10) 1 d D . P A 9
F2A F 0.9925(13) 0.2791(17) 0.4032(12) 0.127(3) Uani 0.442(10) 1 d D . P A 8
F3 F 0.8610(17) 0.2590(11) 0.4616(8) 0.139(4) Uani 0.558(10) 1 d D U P A 9
F3A F 0.763(2) 0.2512(14) 0.4246(14) 0.139(4) Uani 0.442(10) 1 d D U P A 8
O3 O 0.9263(14) 0.4860(13) 0.3315(6) 0.101(4) Uani 0.495(14) 1 d D U P B 12
O3A O 0.9916(14) 0.5534(14) 0.3854(12) 0.126(5) Uani 0.505(14) 1 d D U P B 13
O4 O 0.7583(7) 0.4901(13) 0.3935(9) 0.119(5) Uani 0.505(14) 1 d D U P B 13
O4A O 0.8200(11) 0.5242(10) 0.4747(8) 0.101(4) Uani 0.495(14) 1 d D U P B 12
N5 N 0.9265(19) 0.482(3) 0.5254(7) 0.060(4) Uani 0.252(7) 1 d D U P B 13
C23 C 0.8619(8) 0.3028(7) 0.3843(5) 0.099(3) Uani 1 1 d D . . . .
S2 S 1.0174(4) 0.9609(5) 0.8974(3) 0.0470(9) Uani 0.5 1 d D . P C -1
S2A S 1.0116(8) 0.9583(7) 0.9256(3) 0.0743(19) Uani 0.5 1 d . . P C -2
F4 F 1.0127(16) 0.7381(12) 0.8273(7) 0.121(6) Uani 0.510(15) 1 d D . P C 4
F4A F 1.1434(14) 0.7888(11) 0.8448(6) 0.104(5) Uani 0.490(15) 1 d D . P C 3
F5 F 1.1967(8) 0.8209(12) 0.9396(10) 0.118(5) Uani 0.510(15) 1 d D . P C 4
F5A F 1.1398(15) 0.8147(10) 0.9828(6) 0.098(4) Uani 0.490(15) 1 d D U P C 3
F6 F 1.0058(14) 0.7512(8) 0.9664(8) 0.108(5) Uani 0.510(15) 1 d D . P C 4
F6A F 0.9459(13) 0.7199(8) 0.8763(11) 0.121(5) Uani 0.490(15) 1 d D . P C 3
O5 O 1.1501(10) 1.0456(11) 0.9137(9) 0.078(3) Uani 0.5 1 d . . P C -1
O5A O 1.092(2) 1.0222(17) 0.8798(11) 0.119(5) Uani 0.5 1 d . U P C -2
O6 O 0.9332(8) 0.9404(7) 0.8100(5) 0.0614(18) Uani 0.5 1 d . . P C -1
O6A O 0.8705(12) 0.9345(12) 0.8944(7) 0.108(4) Uani 0.5 1 d . U P C -2
C24 C 1.0602(6) 0.8141(5) 0.9072(3) 0.0689(15) Uani 1 1 d D . . . .
N6 N 0.9250(8) 0.9769(9) 0.9681(5) 0.059(2) Uani 0.5 1 d D . P C -1
N5A N 1.0608(11) 0.490(3) 0.4649(13) 0.060(4) Uani 0.248(7) 1 d D U P B 12


_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 1.884(3) . ?
Mn1 O2 1.881(3) . ?
Mn1 N1 2.065(4) . ?
Mn1 N2 2.168(4) . ?
Mn1 N3 2.158(4) . ?
Mn1 N4 2.069(3) . ?
Cl1 C4 1.737(4) . ?
Cl2 C2 1.736(4) . ?
Cl3 C19 1.729(5) . ?
Cl4 C21 1.735(5) . ?
O1 C1 1.325(5) . ?
O2 C22 1.324(5) . ?
N1 C7 1.285(6) . ?
N1 C8 1.480(5) . ?
N2 H2 0.9800 . ?
N2 C10 1.478(6) . ?
N2 C11 1.480(6) . ?
N3 H3 0.9800 . ?
N3 C12 1.487(6) . ?
N3 C13 1.485(6) . ?
N4 C15 1.463(5) . ?
N4 C16 1.276(6) . ?
C1 C2 1.408(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.374(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(7) . ?
C4 C5 1.360(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(6) . ?
C6 C7 1.445(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.522(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.453(6) . ?
C17 C18 1.400(6) . ?
C17 C22 1.415(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(6) . ?
C21 C22 1.402(6) . ?
S1 O3 1.447(5) . ?
S1 O3A 1.414(5) . ?
S1 O4 1.480(5) . ?
S1 O4A 1.415(5) . ?
S1 N5 1.705(18) 2_766 ?
S1 N5 1.603(9) . ?
S1 C23 1.806(8) . ?
S1 N5A 1.716(19) 2_766 ?
S1 N5A 1.574(9) . ?
F1 C23 1.227(17) . ?
F1A C23 1.402(9) . ?
F2 C23 1.381(9) . ?
F2A C23 1.370(9) . ?
F3 C23 1.389(9) . ?
F3A C23 1.370(9) . ?
O3A N5 1.63(2) 2_766 ?
O4A N5A 1.428(19) 2_766 ?
N5 S1 1.705(18) 2_766 ?
N5 O3A 1.63(2) 2_766 ?
N5 N5 1.82(4) 2_766 ?
S2 O5 1.434(10) . ?
S2 O6 1.402(8) . ?
S2 C24 1.811(8) . ?
S2 N6 1.558(5) . ?
S2A O5A 1.371(16) . ?
S2A O6A 1.361(12) . ?
S2A C24 1.760(9) . ?
F4 C24 1.293(8) . ?
F4A C24 1.403(8) . ?
F5 C24 1.345(7) . ?
F5A C24 1.284(7) . ?
F6 C24 1.400(8) . ?
F6A C24 1.345(8) . ?
N5A S1 1.716(19) 2_766 ?
N5A O4A 1.428(19) 2_766 ?
N5A N5A 1.78(3) 2_766 ?

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 N1 87.75(13) . . ?
O1 Mn1 N2 93.20(13) . . ?
O1 Mn1 N3 87.29(13) . . ?
O1 Mn1 N4 92.81(13) . . ?
O2 Mn1 O1 179.01(12) . . ?
O2 Mn1 N1 93.15(14) . . ?
O2 Mn1 N2 86.49(13) . . ?
O2 Mn1 N3 91.74(13) . . ?
O2 Mn1 N4 87.30(13) . . ?
N1 Mn1 N2 85.47(14) . . ?
N1 Mn1 N3 166.30(14) . . ?
N1 Mn1 N4 107.18(14) . . ?
N3 Mn1 N2 82.06(14) . . ?
N4 Mn1 N2 166.20(14) . . ?
N4 Mn1 N3 85.82(14) . . ?
C1 O1 Mn1 124.8(2) . . ?
C22 O2 Mn1 125.5(3) . . ?
C7 N1 Mn1 123.4(3) . . ?
C7 N1 C8 117.0(4) . . ?
C8 N1 Mn1 119.0(3) . . ?
Mn1 N2 H2 107.2 . . ?
C10 N2 Mn1 117.1(3) . . ?
C10 N2 H2 107.2 . . ?
C10 N2 C11 111.2(4) . . ?
C11 N2 Mn1 106.6(3) . . ?
C11 N2 H2 107.2 . . ?
Mn1 N3 H3 107.3 . . ?
C12 N3 Mn1 106.6(3) . . ?
C12 N3 H3 107.3 . . ?
C13 N3 Mn1 116.7(3) . . ?
C13 N3 H3 107.3 . . ?
C13 N3 C12 111.3(4) . . ?
C15 N4 Mn1 118.6(3) . . ?
C16 N4 Mn1 123.6(3) . . ?
C16 N4 C15 117.4(4) . . ?
O1 C1 C2 120.3(4) . . ?
O1 C1 C6 123.1(4) . . ?
C2 C1 C6 116.6(4) . . ?
C1 C2 Cl2 118.9(3) . . ?
C3 C2 Cl2 118.6(3) . . ?
C3 C2 C1 122.5(4) . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 Cl1 119.4(4) . . ?
C5 C4 Cl1 119.6(4) . . ?
C5 C4 C3 121.0(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 121.4(4) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C7 117.7(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
N1 C8 C9 108.8(4) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.1(4) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N2 C10 C9 113.7(4) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
N2 C11 C12 109.4(4) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N3 C12 C11 109.5(4) . . ?
N3 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
N3 C13 C14 112.9(4) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.4(4) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N4 C15 C14 109.8(4) . . ?
N4 C15 H15A 109.7 . . ?
N4 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 H16 117.7 . . ?
N4 C16 C17 124.6(4) . . ?
C17 C16 H16 117.7 . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C22 120.6(4) . . ?
C22 C17 C16 121.0(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 Cl3 120.2(4) . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 Cl3 119.1(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 Cl4 118.5(4) . . ?
C20 C21 C22 122.9(4) . . ?
C22 C21 Cl4 118.6(3) . . ?
O2 C22 C17 123.0(4) . . ?
O2 C22 C21 120.3(4) . . ?
C21 C22 C17 116.7(4) . . ?
O3 S1 C23 94.8(6) . . ?
O3 S1 N5A 153.3(10) . 2_766 ?
O3 S1 N5A 95.1(9) . . ?
O3A S1 O4 108.4(8) . . ?
O3A S1 N5 120.2(12) . . ?
O3A S1 N5 62.2(10) . 2_766 ?
O3A S1 C23 126.9(8) . . ?
O4 S1 N5 103.4(6) . . ?
O4 S1 N5 153.1(11) . 2_766 ?
O4 S1 C23 98.7(6) . . ?
O4A S1 O3 132.1(7) . . ?
O4A S1 C23 115.4(6) . . ?
O4A S1 N5A 53.2(8) . 2_766 ?
O4A S1 N5A 115.5(7) . . ?
N5 S1 N5 66.5(11) . 2_766 ?
N5 S1 C23 95.4(11) . . ?
N5 S1 C23 106.8(10) 2_766 . ?
N5A S1 C23 97.0(11) . . ?
N5A S1 C23 105.3(10) 2_766 . ?
N5A S1 N5A 65.5(9) . 2_766 ?
S1 O3A N5 67.7(10) . 2_766 ?
S1 O4A N5A 74.3(10) . 2_766 ?
S1 N5 S1 113.5(11) . 2_766 ?
S1 N5 O3A 148.6(16) . 2_766 ?
S1 N5 N5 54.1(9) 2_766 2_766 ?
S1 N5 N5 59.5(5) . 2_766 ?
O3A N5 S1 50.1(4) 2_766 2_766 ?
O3A N5 N5 98.7(12) 2_766 2_766 ?
F1 C23 S1 112.6(12) . . ?
F1 C23 F2 108.1(14) . . ?
F1 C23 F3 111.0(11) . . ?
F1A C23 S1 101.0(12) . . ?
F2 C23 S1 117.6(8) . . ?
F2 C23 F3 98.3(11) . . ?
F2A C23 S1 101.5(9) . . ?
F2A C23 F1A 118.6(10) . . ?
F3 C23 S1 108.4(7) . . ?
F3A C23 S1 112.1(8) . . ?
F3A C23 F1A 104.3(12) . . ?
F3A C23 F2A 118.2(14) . . ?
O5 S2 C24 104.7(6) . . ?
O5 S2 N6 120.1(7) . . ?
O6 S2 O5 114.0(7) . . ?
O6 S2 C24 107.3(5) . . ?
O6 S2 N6 108.9(5) . . ?
N6 S2 C24 100.1(5) . . ?
O5A S2A C24 102.2(9) . . ?
O6A S2A O5A 116.8(12) . . ?
O6A S2A C24 107.3(7) . . ?
F4 C24 F5 111.9(9) . . ?
F4 C24 F6 105.2(10) . . ?
F5 C24 F6 98.5(9) . . ?
F5A C24 F4A 102.6(8) . . ?
F5A C24 F6A 115.3(10) . . ?
F6A C24 F4A 104.3(10) . . ?
S1 N5A S1 114.5(9) . 2_766 ?
S1 N5A N5A 61.1(5) . 2_766 ?
S1 N5A N5A 53.4(10) 2_766 2_766 ?
O4A N5A S1 52.5(6) 2_766 2_766 ?
O4A N5A S1 158(2) 2_766 . ?
O4A N5A N5A 103.3(16) 2_766 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 147.1(3) . . . . ?
Mn1 O1 C1 C6 -34.4(5) . . . . ?
Mn1 O2 C22 C17 -32.3(5) . . . . ?
Mn1 O2 C22 C21 149.1(3) . . . . ?
Mn1 N1 C7 C6 2.1(6) . . . . ?
Mn1 N1 C8 C9 -68.6(4) . . . . ?
Mn1 N2 C10 C9 58.3(4) . . . . ?
Mn1 N2 C11 C12 -41.9(4) . . . . ?
Mn1 N3 C12 C11 -42.0(4) . . . . ?
Mn1 N3 C13 C14 59.0(4) . . . . ?
Mn1 N4 C15 C14 -67.8(4) . . . . ?
Mn1 N4 C16 C17 4.9(7) . . . . ?
Cl1 C4 C5 C6 -177.6(3) . . . . ?
Cl2 C2 C3 C4 178.0(3) . . . . ?
Cl3 C19 C20 C21 -177.2(4) . . . . ?
Cl4 C21 C22 O2 1.9(6) . . . . ?
Cl4 C21 C22 C17 -176.9(3) . . . . ?
O1 C1 C2 Cl2 0.3(5) . . . . ?
O1 C1 C2 C3 -179.6(4) . . . . ?
O1 C1 C6 C5 -178.4(3) . . . . ?
O1 C1 C6 C7 -3.3(6) . . . . ?
N1 Mn1 O1 C1 41.4(3) . . . . ?
N1 Mn1 O2 C22 -65.6(3) . . . . ?
N1 C8 C9 C10 67.3(5) . . . . ?
N2 Mn1 O1 C1 126.7(3) . . . . ?
N2 Mn1 O2 C22 -150.8(3) . . . . ?
N2 C11 C12 N3 58.1(5) . . . . ?
N3 Mn1 O1 C1 -151.4(3) . . . . ?
N3 Mn1 O2 C22 127.2(3) . . . . ?
N3 C13 C14 C15 -64.6(5) . . . . ?
N4 Mn1 O1 C1 -65.7(3) . . . . ?
N4 Mn1 O2 C22 41.5(3) . . . . ?
N4 C16 C17 C18 -168.8(5) . . . . ?
N4 C16 C17 C22 18.6(7) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C1 C6 C7 N1 18.9(6) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 C7 175.3(4) . . . . ?
C2 C3 C4 Cl1 179.4(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C5 C6 C7 N1 -165.8(4) . . . . ?
C6 C1 C2 Cl2 -178.3(3) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C7 N1 C8 C9 103.3(5) . . . . ?
C8 N1 C7 C6 -169.4(4) . . . . ?
C8 C9 C10 N2 -64.9(5) . . . . ?
C10 N2 C11 C12 -170.6(4) . . . . ?
C11 N2 C10 C9 -178.8(4) . . . . ?
C12 N3 C13 C14 -178.3(4) . . . . ?
C13 N3 C12 C11 -170.3(4) . . . . ?
C13 C14 C15 N4 67.0(5) . . . . ?
C15 N4 C16 C17 -167.4(4) . . . . ?
C16 N4 C15 C14 104.8(5) . . . . ?
C16 C17 C18 C19 -176.1(5) . . . . ?
C16 C17 C22 O2 -5.7(6) . . . . ?
C16 C17 C22 C21 173.0(4) . . . . ?
C17 C18 C19 Cl3 -179.9(4) . . . . ?
C17 C18 C19 C20 3.4(8) . . . . ?
C18 C17 C22 O2 -178.1(4) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 Cl4 176.8(4) . . . . ?
C19 C20 C21 C22 -2.6(7) . . . . ?
C20 C21 C22 O2 -178.8(4) . . . . ?
C20 C21 C22 C17 2.5(7) . . . . ?
C22 C17 C18 C19 -3.4(8) . . . . ?
O3 S1 O4A N5A -145.8(15) . . . 2_766 ?
O3 S1 N5A S1 160.8(16) . . . 2_766 ?
O3 S1 N5A O4A -150(5) . . . 2_766 ?
O3 S1 N5A N5A 160.8(16) . . . 2_766 ?
O3A S1 N5 S1 -33(2) . . . 2_766 ?
O3A S1 N5 O3A -84(4) . . . 2_766 ?
O3A S1 N5 N5 -33(2) . . . 2_766 ?
O4 S1 O3A N5 152.5(12) . . . 2_766 ?
O4 S1 N5 S1 -153.7(14) . . . 2_766 ?
O4 S1 N5 O3A 155(3) . . . 2_766 ?
O4 S1 N5 N5 -153.7(14) . . . 2_766 ?
O4A S1 N5A S1 19(2) . . . 2_766 ?
O4A S1 N5A O4A 68(5) . . . 2_766 ?
O4A S1 N5A N5A 19(2) . . . 2_766 ?
N5 S1 O3A N5 34(2) . . . 2_766 ?
N5 S1 N5 S1 0.003(1) 2_766 . . 2_766 ?
N5 S1 N5 O3A -51(2) 2_766 . . 2_766 ?
C23 S1 O3A N5 -90.8(12) . . . 2_766 ?
C23 S1 O4A N5A 90.6(13) . . . 2_766 ?
C23 S1 N5 S1 106.1(15) . . . 2_766 ?
C23 S1 N5 O3A 55(3) . . . 2_766 ?
C23 S1 N5 N5 106.1(15) . . . 2_766 ?
C23 S1 N5A S1 -103.7(16) . . . 2_766 ?
C23 S1 N5A O4A -54(5) . . . 2_766 ?
C23 S1 N5A N5A -103.7(16) . . . 2_766 ?
N5A S1 O4A N5A -22(2) . . . 2_766 ?
N5A S1 N5A S1 -0.001(2) 2_766 . . 2_766 ?
N5A S1 N5A O4A 49(4) 2_766 . . 2_766 ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -7 2 0.0191 1.0014 -7.0095 1.9929 0.4915 0.8207 0.0469
-1 7 -1 0.0325 -1.0021 7.0088 -0.9902 -0.4540 -0.8390 -0.1434
2 -4 -7 0.0493 2.0066 -3.9968 -7.0260 0.1661 0.4951 0.8515
-6 1 4 0.0852 -6.0061 0.9863 4.0120 -0.6927 0.3065 -0.5816
6 -1 1 0.1011 6.0031 -0.9897 1.0016 0.8805 -0.3976 0.0994
6 -1 -4 0.1217 6.0061 -0.9863 -4.0120 0.6927 -0.3065 0.5816
-2 0 10 0.0672 -2.0072 -0.0111 10.0269 0.1081 -0.0110 -1.0195
1 0 -10 0.0805 1.0066 0.0090 -10.0270 -0.2419 0.0967 0.9919

#===END
