# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_kb2041
_database_code_depnum_ccdc_archive 'CCDC 1511762'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H28 F12 Mn2 O18 S4'
_chemical_formula_sum            'C16 H28 F12 Mn2 O18 S4'
_chemical_formula_weight         974.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6419(2)
_cell_length_b                   9.97668(13)
_cell_length_c                   13.8425(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4760(16)
_cell_angle_gamma                90
_cell_volume                     1815.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      28.8980
_cell_measurement_theta_min      3.1020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   51.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -77.0000  -90.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0301603000
_diffrn_orient_matrix_UB_12      0.0585060000
_diffrn_orient_matrix_UB_13      -0.0025671000
_diffrn_orient_matrix_UB_21      -0.0446204000
_diffrn_orient_matrix_UB_22      -0.0398026000
_diffrn_orient_matrix_UB_23      -0.0128477000
_diffrn_orient_matrix_UB_31      0.0022957000
_diffrn_orient_matrix_UB_32      -0.0069106000
_diffrn_orient_matrix_UB_33      0.0515913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3323
_reflns_number_total             3706
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.040
_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)+(0.0275P)²+1.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.79837(2) 0.56549(3) 0.44944(2) 0.01315(9) Uani 1 1 d . . . . .
O2 O 0.71779(11) 0.43298(15) 0.32616(11) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.69832(10) 0.43938(14) 0.51309(11) 0.0191(3) Uani 1 1 d . . . . .
O4 O 0.80511(11) 0.64914(15) 0.59608(11) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.70415(12) 0.72158(16) 0.37441(12) 0.0271(4) Uani 1 1 d . . . . .
O6 O 0.92230(11) 0.68208(15) 0.42596(12) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.7584(2) 0.3973(3) 0.2448(2) 0.0422(7) Uani 1 1 d . . . . .
H7A H 0.7921 0.4754 0.2249 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.7032 0.3675 0.1878 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.8078 0.3246 0.2656 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.66931(16) 0.3211(2) 0.36065(17) 0.0231(5) Uani 1 1 d . . . . .
H8A H 0.7204 0.2522 0.3912 0.028 Uiso 1 1 calc R . . . .
H8B H 0.6181 0.2801 0.3039 0.028 Uiso 1 1 calc R . . . .
C9 C 0.61902(16) 0.3744(2) 0.43705(18) 0.0243(5) Uani 1 1 d . . . . .
H9A H 0.5649 0.4392 0.4058 0.029 Uiso 1 1 calc R . . . .
H9B H 0.5883 0.3003 0.4666 0.029 Uiso 1 1 calc R . . . .
C10 C 0.66336(16) 0.5093(2) 0.58912(17) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.6308 0.4462 0.6263 0.028 Uiso 1 1 calc R . . . .
H10B H 0.6135 0.5795 0.5584 0.028 Uiso 1 1 calc R . . . .
C11 C 0.75652(17) 0.5709(2) 0.65794(16) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.7375 0.6289 0.7081 0.028 Uiso 1 1 calc R . . . .
H11B H 0.8031 0.5002 0.6938 0.028 Uiso 1 1 calc R . . . .
C12 C 0.88747(19) 0.7298(3) 0.65354(19) 0.0330(6) Uani 1 1 d . . . . .
H12A H 0.9441 0.6716 0.6875 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.8643 0.7813 0.7036 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.9102 0.7914 0.6088 0.049 Uiso 1 1 calc GR . . . .
O13 O 0.52869(13) 0.69799(19) 0.38007(14) 0.0402(5) Uani 1 1 d . . . . .
O14 O 0.57009(13) 0.8124(2) 0.24134(14) 0.0471(5) Uani 1 1 d . . . . .
S15 S 0.60054(4) 0.77277(5) 0.34382(4) 0.01978(13) Uani 1 1 d . . . . .
C16 C 0.6138(3) 0.9292(3) 0.4121(4) 0.0669(11) Uani 1 1 d . . . . .
F17 F 0.6824(2) 1.0061(2) 0.3838(3) 0.1153(11) Uani 1 1 d . . . . .
F18 F 0.6448(2) 0.9084(3) 0.5102(2) 0.1048(10) Uani 1 1 d . . . . .
F19 F 0.5262(2) 0.9943(2) 0.3911(2) 0.1147(11) Uani 1 1 d . . . . .
O20 O 1.08926(10) 0.59775(14) 0.51488(11) 0.0181(3) Uani 1 1 d . . . . .
O21 O 1.04312(12) 0.61967(16) 0.33229(12) 0.0261(4) Uani 1 1 d . . . . .
S22 S 1.02811(4) 0.66420(5) 0.42512(4) 0.01606(12) Uani 1 1 d . . . . .
C23 C 1.07646(16) 0.8365(2) 0.44183(17) 0.0215(5) Uani 1 1 d . . . . .
F24 F 1.17308(10) 0.83846(14) 0.43783(11) 0.0315(3) Uani 1 1 d . . . . .
F25 F 1.02256(11) 0.91601(13) 0.37020(11) 0.0314(3) Uani 1 1 d . . . . .
F26 F 1.07289(11) 0.88443(13) 0.53027(10) 0.0318(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.2062(15) . ?
Mn1 O3 2.2055(14) . ?
Mn1 O4 2.1739(14) . ?
Mn1 O5 2.1079(15) . ?
Mn1 O6 2.1471(14) . ?
Mn1 O20 2.2004(14) 3_766 ?
O2 C7 1.427(3) . ?
O2 C8 1.442(3) . ?
O3 C9 1.446(3) . ?
O3 C10 1.446(3) . ?
O4 C11 1.444(3) . ?
O4 C12 1.437(3) . ?
O5 S15 1.4556(15) . ?
O6 S22 1.4576(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O13 S15 1.4252(17) . ?
O14 S15 1.4237(18) . ?
S15 C16 1.808(4) . ?
C16 F17 1.347(5) . ?
C16 F18 1.326(5) . ?
C16 F19 1.323(4) . ?
O20 Mn1 2.2005(14) 3_766 ?
O20 S22 1.4582(15) . ?
O21 S22 1.4250(16) . ?
S22 C23 1.833(2) . ?
C23 F24 1.334(2) . ?
C23 F25 1.328(2) . ?
C23 F26 1.327(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O2 74.53(6) . . ?
O4 Mn1 O2 147.19(6) . . ?
O4 Mn1 O3 73.89(5) . . ?
O4 Mn1 O20 102.78(6) . 3_766 ?
O5 Mn1 O2 87.08(6) . . ?
O5 Mn1 O3 104.91(6) . . ?
O5 Mn1 O4 92.57(6) . . ?
O5 Mn1 O6 85.78(6) . . ?
O5 Mn1 O20 162.56(6) . 3_766 ?
O6 Mn1 O2 117.23(6) . . ?
O6 Mn1 O3 164.96(6) . . ?
O6 Mn1 O4 95.42(6) . . ?
O6 Mn1 O20 84.57(5) . 3_766 ?
O20 Mn1 O2 84.47(6) 3_766 . ?
O20 Mn1 O3 87.50(5) 3_766 . ?
C7 O2 Mn1 122.81(15) . . ?
C7 O2 C8 112.19(18) . . ?
C8 O2 Mn1 112.68(12) . . ?
C9 O3 Mn1 112.81(12) . . ?
C10 O3 Mn1 112.01(12) . . ?
C10 O3 C9 114.74(16) . . ?
C11 O4 Mn1 115.76(12) . . ?
C12 O4 Mn1 124.31(13) . . ?
C12 O4 C11 112.90(17) . . ?
S15 O5 Mn1 145.05(11) . . ?
S22 O6 Mn1 139.15(9) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
O2 C8 C9 107.19(17) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
O3 C9 C8 106.10(16) . . ?
O3 C9 H9A 110.5 . . ?
O3 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O3 C10 H10A 110.6 . . ?
O3 C10 H10B 110.6 . . ?
O3 C10 C11 105.77(17) . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
O4 C11 C10 106.84(17) . . ?
O4 C11 H11A 110.4 . . ?
O4 C11 H11B 110.4 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 S15 C16 101.33(15) . . ?
O13 S15 O5 114.81(10) . . ?
O13 S15 C16 104.49(16) . . ?
O14 S15 O5 112.93(11) . . ?
O14 S15 O13 116.80(11) . . ?
O14 S15 C16 104.09(18) . . ?
F17 C16 S15 108.7(3) . . ?
F18 C16 S15 111.2(2) . . ?
F18 C16 F17 109.3(4) . . ?
F19 C16 S15 110.5(3) . . ?
F19 C16 F17 108.2(3) . . ?
F19 C16 F18 108.9(4) . . ?
S22 O20 Mn1 137.19(9) . 3_766 ?
O6 S22 O20 113.04(9) . . ?
O6 S22 C23 102.00(9) . . ?
O20 S22 C23 102.36(9) . . ?
O21 S22 O6 115.23(10) . . ?
O21 S22 O20 116.07(9) . . ?
O21 S22 C23 105.82(10) . . ?
F24 C23 S22 109.56(15) . . ?
F25 C23 S22 110.91(15) . . ?
F25 C23 F24 108.45(17) . . ?
F26 C23 S22 110.71(14) . . ?
F26 C23 F24 108.23(18) . . ?
F26 C23 F25 108.91(18) . . ?

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 O2 C8 C9 43.14(19) . . . . ?
Mn1 O3 C9 C8 44.24(19) . . . . ?
Mn1 O3 C10 C11 -48.50(19) . . . . ?
Mn1 O4 C11 C10 -36.5(2) . . . . ?
Mn1 O5 S15 O13 5.2(2) . . . . ?
Mn1 O5 S15 O14 -132.15(19) . . . . ?
Mn1 O5 S15 C16 117.1(2) . . . . ?
Mn1 O6 S22 O20 -51.25(18) . . . . ?
Mn1 O6 S22 O21 85.50(17) . . . . ?
Mn1 O6 S22 C23 -160.40(15) . . . . ?
Mn1 O20 S22 O6 133.91(12) 3_766 . . . ?
Mn1 O20 S22 O21 -2.45(17) 3_766 . . . ?
Mn1 O20 S22 C23 -117.15(13) 3_766 . . . ?
O2 C8 C9 O3 -56.4(2) . . . . ?
O3 C10 C11 O4 53.9(2) . . . . ?
O5 S15 C16 F17 59.3(3) . . . . ?
O5 S15 C16 F18 -61.1(3) . . . . ?
O5 S15 C16 F19 177.9(3) . . . . ?
O6 S22 C23 F24 -177.00(15) . . . . ?
O6 S22 C23 F25 -57.31(17) . . . . ?
O6 S22 C23 F26 63.71(16) . . . . ?
C7 O2 C8 C9 -173.29(19) . . . . ?
C9 O3 C10 C11 -178.79(17) . . . . ?
C10 O3 C9 C8 174.14(17) . . . . ?
C12 O4 C11 C10 171.49(18) . . . . ?
O13 S15 C16 F17 178.9(3) . . . . ?
O13 S15 C16 F18 58.5(3) . . . . ?
O13 S15 C16 F19 -62.5(3) . . . . ?
O14 S15 C16 F17 -58.1(3) . . . . ?
O14 S15 C16 F18 -178.5(3) . . . . ?
O14 S15 C16 F19 60.5(3) . . . . ?
O20 S22 C23 F24 65.86(16) . . . . ?
O20 S22 C23 F25 -174.45(15) . . . . ?
O20 S22 C23 F26 -53.43(16) . . . . ?
O21 S22 C23 F24 -56.12(17) . . . . ?
O21 S22 C23 F25 63.57(17) . . . . ?
O21 S22 C23 F26 -175.41(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-09
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb2021
_database_code_depnum_ccdc_archive 'CCDC 1511760'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H30 Mn N6 O6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C34 H30 F12 Mn N8 O14 S4'
_chemical_formula_weight         1185.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 C30 H30 N6 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8101(9)
_cell_length_b                   8.4090(4)
_cell_length_c                   21.9978(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.280(5)
_cell_angle_gamma                90
_cell_volume                     2338.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      28.8980
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   25.25   0.7500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   43.75   0.7500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951    0.0000    0.0000 125

#__ type_ start__ end____ width___ exp.time_
  3 omega  -61.00   38.75   0.7500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   19.0000  -90.0000 133
;
_diffrn_measurement_device_type  
'SuperNova, single source at offset, Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0066137000
_diffrn_orient_matrix_UB_12      0.0043266000
_diffrn_orient_matrix_UB_13      0.0313669000
_diffrn_orient_matrix_UB_21      -0.0492058000
_diffrn_orient_matrix_UB_22      0.0391632000
_diffrn_orient_matrix_UB_23      -0.0087243000
_diffrn_orient_matrix_UB_31      -0.0262360000
_diffrn_orient_matrix_UB_32      -0.0744762000
_diffrn_orient_matrix_UB_33      -0.0027828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3817
_reflns_number_total             4770
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.032
_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)+(0.0697P)²+2.0735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.0000 0.5000 0.5000 0.0254(2) Uani 1 2 d S T P . .
O2 O 0.93625(18) 0.7244(3) 0.46046(11) 0.0342(6) Uani 1 1 d . . . . .
O3 O 1.12503(18) 0.4940(3) 0.44743(12) 0.0342(6) Uani 1 1 d . . . . .
O4 O 0.90182(17) 0.3638(3) 0.43110(11) 0.0324(6) Uani 1 1 d . . . . .
N5 N 0.8326(2) 0.7270(3) 0.43962(12) 0.0279(6) Uani 1 1 d . . . . .
N6 N 1.1913(2) 0.6088(3) 0.43815(12) 0.0261(6) Uani 1 1 d . . . . .
N7 N 0.9423(2) 0.2625(3) 0.39471(12) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.7660(3) 0.7716(5) 0.47771(17) 0.0400(9) Uani 1 1 d . . . . .
H8 H 0.7934 0.8024 0.5187 0.048 Uiso 1 1 calc R . . . .
C9 C 0.6594(3) 0.7732(5) 0.45809(19) 0.0487(11) Uani 1 1 d . . . . .
H9 H 0.6129 0.8049 0.4853 0.058 Uiso 1 1 calc R . . . .
C10 C 0.6196(3) 0.7286(5) 0.3986(2) 0.0438(10) Uani 1 1 d . . . . .
H10 H 0.5455 0.7277 0.3846 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6882(3) 0.6859(5) 0.36003(18) 0.0394(9) Uani 1 1 d . . . . .
H11 H 0.6620 0.6557 0.3188 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7959(3) 0.6867(4) 0.38110(15) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.8438 0.6586 0.3541 0.038 Uiso 1 1 calc R . . . .
C13 C 1.2653(3) 0.6614(5) 0.48436(16) 0.0330(8) Uani 1 1 d . . . . .
H13 H 1.2688 0.6180 0.5245 0.040 Uiso 1 1 calc R . . . .
C14 C 1.3356(3) 0.7771(5) 0.47371(16) 0.0351(8) Uani 1 1 d . . . . .
H14 H 1.3871 0.8143 0.5066 0.042 Uiso 1 1 calc R . . . .
C15 C 1.3318(3) 0.8397(4) 0.41532(17) 0.0352(8) Uani 1 1 d . . . . .
H15 H 1.3808 0.9187 0.4074 0.042 Uiso 1 1 calc R . . . .
C16 C 1.2555(3) 0.7850(4) 0.36922(17) 0.0375(9) Uani 1 1 d . . . . .
H16 H 1.2510 0.8276 0.3289 0.045 Uiso 1 1 calc R . . . .
C17 C 1.1859(3) 0.6700(4) 0.38055(16) 0.0334(8) Uani 1 1 d . . . . .
H17 H 1.1336 0.6328 0.3481 0.040 Uiso 1 1 calc R . . . .
C18 C 0.9572(2) 0.1097(4) 0.41189(16) 0.0302(8) Uani 1 1 d . . . . .
H18 H 0.9423 0.0762 0.4508 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9933(3) 0.0029(4) 0.37372(17) 0.0327(8) Uani 1 1 d . . . . .
H19 H 1.0033 -0.1049 0.3862 0.039 Uiso 1 1 calc R . . . .
C20 C 1.0158(3) 0.0499(4) 0.31677(17) 0.0336(8) Uani 1 1 d . . . . .
H20 H 1.0398 -0.0246 0.2896 0.040 Uiso 1 1 calc R . . . .
C21 C 1.0022(2) 0.2080(4) 0.30075(15) 0.0300(7) Uani 1 1 d . . . . .
H21 H 1.0184 0.2446 0.2625 0.036 Uiso 1 1 calc R . . . .
C22 C 0.9655(2) 0.3120(4) 0.34019(14) 0.0268(7) Uani 1 1 d . . . . .
H22 H 0.9562 0.4208 0.3290 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7070(3) 0.7264(4) 0.66810(15) 0.0302(7) Uani 1 1 d . . . . .
F24 F 0.71675(15) 0.8633(2) 0.69849(9) 0.0366(5) Uani 1 1 d . . . . .
F25 F 0.74371(17) 0.6128(3) 0.70759(10) 0.0437(6) Uani 1 1 d . . . . .
F26 F 0.76728(16) 0.7317(3) 0.62445(10) 0.0472(6) Uani 1 1 d . . . . .
S27 S 0.56973(6) 0.68864(10) 0.63298(4) 0.0285(2) Uani 1 1 d . . . . .
O28 O 0.54503(18) 0.8134(3) 0.58885(10) 0.0342(6) Uani 1 1 d . . . . .
O29 O 0.5713(2) 0.5300(3) 0.61135(13) 0.0439(7) Uani 1 1 d . . . . .
N30 N 0.5100(2) 0.6952(3) 0.69026(13) 0.0292(6) Uani 1 1 d . . . . .
S31 S 0.46263(6) 0.85016(10) 0.71477(4) 0.0243(2) Uani 1 1 d . . . . .
O32 O 0.46357(18) 0.8309(3) 0.77954(10) 0.0320(6) Uani 1 1 d . . . . .
O33 O 0.49535(18) 0.9980(3) 0.69317(11) 0.0326(6) Uani 1 1 d . . . . .
C34 C 0.3218(3) 0.8338(5) 0.68272(16) 0.0327(8) Uani 1 1 d . . . . .
F35 F 0.26905(16) 0.9504(3) 0.70447(11) 0.0481(6) Uani 1 1 d . . . . .
F36 F 0.28267(16) 0.6971(3) 0.69841(11) 0.0474(6) Uani 1 1 d . . . . .
F37 F 0.30695(16) 0.8450(3) 0.62168(10) 0.0505(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.181(2) . ?
Mn1 O2 2.181(2) 3_766 ?
Mn1 O3 2.122(2) 3_766 ?
Mn1 O3 2.122(2) . ?
Mn1 O4 2.139(2) . ?
Mn1 O4 2.139(2) 3_766 ?
O2 N5 1.334(3) . ?
O3 N6 1.323(3) . ?
O4 N7 1.330(4) . ?
N5 C8 1.341(5) . ?
N5 C12 1.341(4) . ?
N6 C13 1.348(4) . ?
N6 C17 1.359(4) . ?
N7 C18 1.344(4) . ?
N7 C22 1.347(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.361(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9500 . ?
C23 F24 1.327(4) . ?
C23 F25 1.325(4) . ?
C23 F26 1.326(4) . ?
C23 S27 1.831(3) . ?
S27 O28 1.429(3) . ?
S27 O29 1.418(3) . ?
S27 N30 1.577(3) . ?
N30 S31 1.569(3) . ?
S31 O32 1.432(2) . ?
S31 O33 1.418(3) . ?
S31 C34 1.833(3) . ?
C34 F35 1.323(4) . ?
C34 F36 1.322(4) . ?
C34 F37 1.329(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 180.0 . 3_766 ?
O3 Mn1 O2 94.02(10) 3_766 3_766 ?
O3 Mn1 O2 85.98(10) 3_766 . ?
O3 Mn1 O2 94.02(10) . . ?
O3 Mn1 O2 85.98(10) . 3_766 ?
O3 Mn1 O3 180.0 3_766 . ?
O3 Mn1 O4 90.60(9) . . ?
O3 Mn1 O4 89.40(9) . 3_766 ?
O3 Mn1 O4 89.40(9) 3_766 . ?
O3 Mn1 O4 90.60(9) 3_766 3_766 ?
O4 Mn1 O2 87.64(9) . 3_766 ?
O4 Mn1 O2 92.36(9) . . ?
O4 Mn1 O2 87.64(9) 3_766 . ?
O4 Mn1 O2 92.36(9) 3_766 3_766 ?
O4 Mn1 O4 180.00(10) . 3_766 ?
N5 O2 Mn1 116.07(18) . . ?
N6 O3 Mn1 128.76(19) . . ?
N7 O4 Mn1 121.83(17) . . ?
O2 N5 C8 119.2(3) . . ?
O2 N5 C12 120.1(3) . . ?
C12 N5 C8 120.7(3) . . ?
O3 N6 C13 120.9(3) . . ?
O3 N6 C17 118.9(3) . . ?
C13 N6 C17 120.2(3) . . ?
O4 N7 C18 119.6(3) . . ?
O4 N7 C22 120.1(3) . . ?
C18 N7 C22 120.3(3) . . ?
N5 C8 H8 119.7 . . ?
N5 C8 C9 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
N5 C12 C11 119.9(3) . . ?
N5 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N6 C13 H13 119.8 . . ?
N6 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
N6 C17 C16 120.1(3) . . ?
N6 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N7 C18 H18 119.9 . . ?
N7 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N7 C22 C21 121.0(3) . . ?
N7 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
F24 C23 S27 111.6(2) . . ?
F25 C23 F24 107.5(3) . . ?
F25 C23 F26 108.2(3) . . ?
F25 C23 S27 111.5(2) . . ?
F26 C23 F24 108.5(3) . . ?
F26 C23 S27 109.4(2) . . ?
O28 S27 C23 104.58(16) . . ?
O28 S27 N30 115.73(15) . . ?
O29 S27 C23 103.90(16) . . ?
O29 S27 O28 118.43(16) . . ?
O29 S27 N30 109.63(17) . . ?
N30 S27 C23 102.33(15) . . ?
S31 N30 S27 124.60(19) . . ?
N30 S31 C34 102.51(16) . . ?
O32 S31 N30 107.83(15) . . ?
O32 S31 C34 102.94(15) . . ?
O33 S31 N30 117.47(15) . . ?
O33 S31 O32 118.50(15) . . ?
O33 S31 C34 105.22(16) . . ?
F35 C34 S31 109.5(2) . . ?
F35 C34 F37 108.4(3) . . ?
F36 C34 S31 110.8(2) . . ?
F36 C34 F35 108.2(3) . . ?
F36 C34 F37 109.1(3) . . ?
F37 C34 S31 110.8(2) . . ?

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 O2 N5 C8 91.0(3) . . . . ?
Mn1 O2 N5 C12 -89.6(3) . . . . ?
Mn1 O3 N6 C13 69.0(4) . . . . ?
Mn1 O3 N6 C17 -113.1(3) . . . . ?
Mn1 O4 N7 C18 90.9(3) . . . . ?
Mn1 O4 N7 C22 -90.9(3) . . . . ?
O2 N5 C8 C9 -179.0(3) . . . . ?
O2 N5 C12 C11 178.5(3) . . . . ?
O3 N6 C13 C14 178.0(3) . . . . ?
O3 N6 C17 C16 -177.9(3) . . . . ?
O4 N7 C18 C19 176.6(3) . . . . ?
O4 N7 C22 C21 -176.7(3) . . . . ?
N5 C8 C9 C10 0.0(6) . . . . ?
N6 C13 C14 C15 -0.7(6) . . . . ?
N7 C18 C19 C20 0.2(5) . . . . ?
C8 N5 C12 C11 -2.0(5) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 N5 1.0(6) . . . . ?
C12 N5 C8 C9 1.6(6) . . . . ?
C13 N6 C17 C16 0.0(5) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 N6 0.3(6) . . . . ?
C17 N6 C13 C14 0.1(5) . . . . ?
C18 N7 C22 C21 1.4(4) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 N7 0.1(5) . . . . ?
C22 N7 C18 C19 -1.6(4) . . . . ?
C23 S27 N30 S31 89.1(2) . . . . ?
F24 C23 S27 O28 64.0(3) . . . . ?
F24 C23 S27 O29 -171.2(2) . . . . ?
F24 C23 S27 N30 -57.1(3) . . . . ?
F25 C23 S27 O28 -175.8(2) . . . . ?
F25 C23 S27 O29 -50.9(3) . . . . ?
F25 C23 S27 N30 63.2(3) . . . . ?
F26 C23 S27 O28 -56.1(3) . . . . ?
F26 C23 S27 O29 68.7(3) . . . . ?
F26 C23 S27 N30 -177.2(2) . . . . ?
S27 N30 S31 O32 -151.67(19) . . . . ?
S27 N30 S31 O33 -14.6(3) . . . . ?
S27 N30 S31 C34 100.1(2) . . . . ?
O28 S27 N30 S31 -23.9(3) . . . . ?
O29 S27 N30 S31 -161.0(2) . . . . ?
N30 S31 C34 F35 174.1(2) . . . . ?
N30 S31 C34 F36 54.8(3) . . . . ?
N30 S31 C34 F37 -66.4(3) . . . . ?
O32 S31 C34 F35 62.3(3) . . . . ?
O32 S31 C34 F36 -57.1(3) . . . . ?
O32 S31 C34 F37 -178.3(3) . . . . ?
O33 S31 C34 F35 -62.5(3) . . . . ?
O33 S31 C34 F36 178.2(2) . . . . ?
O33 S31 C34 F37 56.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-08-20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb2026
_database_code_depnum_ccdc_archive 'CCDC 1511761'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H18 F12 Mn N2 O12 S4'
_chemical_formula_sum            'C12 H18 F12 Mn N2 O12 S4'
_chemical_formula_weight         793.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 C8 H16 O4 H4 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   39.801(2)
_cell_length_b                   15.0805(11)
_cell_length_c                   8.9654(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5381.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7840
_cell_measurement_theta_min      3.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3703
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   -6.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3117   57.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00   58.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3117   19.0000   90.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0025034000
_diffrn_orient_matrix_UB_12      -0.0455559000
_diffrn_orient_matrix_UB_13      -0.0163422000
_diffrn_orient_matrix_UB_21      -0.0174663000
_diffrn_orient_matrix_UB_22      0.0050015000
_diffrn_orient_matrix_UB_23      0.0132809000
_diffrn_orient_matrix_UB_31      -0.0024969000
_diffrn_orient_matrix_UB_32      0.0106013000
_diffrn_orient_matrix_UB_33      -0.0762552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.622
_reflns_number_gt                2187
_reflns_number_total             2202
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 
;
 Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.086(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.271
_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)+328.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(S16)
\\sim Ueq, Uanis(S13) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5000 0.5000 0.8614(3) 0.0111(5) Uani 1 2 d S TU P . .
O2 O 0.5288(2) 0.6220(6) 0.7994(11) 0.0178(18) Uani 1 1 d . U . . .
O3 O 0.5173(2) 0.5725(6) 1.0736(11) 0.0185(19) Uani 1 1 d . U . . .
O4 O 0.5453(3) 0.4233(7) 0.8930(14) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.5421(4) 0.6773(9) 0.9183(17) 0.025(3) Uani 1 1 d . U . . .
H6A H 0.5633 0.7059 0.8865 0.030 Uiso 1 1 calc R . . . .
H6B H 0.5258 0.7242 0.9450 0.030 Uiso 1 1 calc R . . . .
C7 C 0.5480(3) 0.6193(10) 1.0448(18) 0.025(3) Uani 1 1 d . U . . .
H7A H 0.5663 0.5769 1.0218 0.030 Uiso 1 1 calc R . . . .
H7B H 0.5546 0.6544 1.1333 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5164(4) 0.5234(10) 1.2093(17) 0.027(3) Uani 1 1 d . U . . .
H8A H 0.5182 0.5636 1.2962 0.033 Uiso 1 1 calc R . . . .
H8B H 0.5352 0.4803 1.2131 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5992(3) 0.3334(10) 0.9447(19) 0.027(3) Uani 1 1 d . U . . .
F10 F 0.5927(2) 0.3405(6) 1.0861(12) 0.041(2) Uani 1 1 d . U . . .
F11 F 0.6148(2) 0.2583(6) 0.9151(11) 0.036(2) Uani 1 1 d . U . . .
F12 F 0.6198(2) 0.3997(6) 0.9052(11) 0.033(2) Uani 1 1 d . U . . .
S13 S 0.56000(8) 0.3405(2) 0.8393(4) 0.0200(8) Uani 1 1 d . U . . .
O14 O 0.5429(2) 0.2605(6) 0.8721(13) 0.026(2) Uani 1 1 d . U . . .
N15 N 0.5721(3) 0.3430(7) 0.6736(14) 0.020(2) Uani 1 1 d . U . . .
S16 S 0.56258(9) 0.4173(2) 0.5588(5) 0.0322(10) Uani 1 1 d . U . . .
O17 O 0.5323(3) 0.4659(7) 0.5999(19) 0.050(3) Uani 1 1 d . U . . .
O18 O 0.5660(4) 0.3834(9) 0.4141(16) 0.057(3) Uani 1 1 d . U . . .
C19 C 0.5961(3) 0.5004(9) 0.5720(18) 0.024(3) Uani 1 1 d . U . . .
F20 F 0.5966(2) 0.5362(5) 0.7072(11) 0.030(2) Uani 1 1 d . U . . .
F21 F 0.6259(2) 0.4620(6) 0.5488(11) 0.032(2) Uani 1 1 d . U . . .
F22 F 0.5910(2) 0.5632(5) 0.4712(12) 0.035(2) Uani 1 1 d . U . . .
C5 C 0.5290(3) 0.6686(9) 0.6605(16) 0.023(3) Uani 1 1 d . U . . .
H5A H 0.5202 0.6300 0.5818 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.5521 0.6862 0.6359 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.5149 0.7216 0.6687 0.035 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.238(8) . ?
Mn1 O2 2.238(8) 2_665 ?
Mn1 O3 2.300(9) 2_665 ?
Mn1 O3 2.300(9) . ?
Mn1 O4 2.162(10) 2_665 ?
Mn1 O4 2.162(10) . ?
O2 C6 1.454(17) . ?
O2 C5 1.430(16) . ?
O3 C7 1.434(16) . ?
O3 C8 1.425(18) . ?
O4 S13 1.460(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.45(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C8 1.49(3) 2_665 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 F10 1.298(19) . ?
C9 F11 1.318(17) . ?
C9 F12 1.341(17) . ?
C9 S13 1.829(15) . ?
S13 O14 1.416(10) . ?
S13 N15 1.562(13) . ?
N15 S16 1.568(12) . ?
S16 O17 1.456(12) . ?
S16 O18 1.401(15) . ?
S16 C19 1.834(14) . ?
C19 F20 1.327(18) . ?
C19 F21 1.336(15) . ?
C19 F22 1.326(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 151.2(5) . 2_665 ?
O2 Mn1 O3 138.6(4) . 2_665 ?
O2 Mn1 O3 138.6(4) 2_665 . ?
O2 Mn1 O3 70.2(4) 2_665 2_665 ?
O2 Mn1 O3 70.2(3) . . ?
O3 Mn1 O3 68.4(5) . 2_665 ?
O4 Mn1 O2 92.5(4) . . ?
O4 Mn1 O2 91.2(4) 2_665 . ?
O4 Mn1 O2 92.5(4) 2_665 2_665 ?
O4 Mn1 O2 91.2(4) . 2_665 ?
O4 Mn1 O3 83.6(4) . 2_665 ?
O4 Mn1 O3 83.6(4) 2_665 . ?
O4 Mn1 O3 84.0(4) 2_665 2_665 ?
O4 Mn1 O3 84.0(4) . . ?
O4 Mn1 O4 165.0(7) 2_665 . ?
C6 O2 Mn1 118.4(8) . . ?
C5 O2 Mn1 128.5(8) . . ?
C5 O2 C6 110.8(10) . . ?
C7 O3 Mn1 109.9(8) . . ?
C8 O3 Mn1 116.8(8) . . ?
C8 O3 C7 115.5(10) . . ?
S13 O4 Mn1 138.4(7) . . ?
O2 C6 H6A 110.4 . . ?
O2 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 O2 106.6(11) . . ?
C7 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
O3 C7 C6 107.4(11) . . ?
O3 C7 H7A 110.2 . . ?
O3 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O3 C8 C8 105.6(9) . 2_665 ?
O3 C8 H8A 110.6 . . ?
O3 C8 H8B 110.6 . . ?
C8 C8 H8A 110.6 2_665 . ?
C8 C8 H8B 110.6 2_665 . ?
H8A C8 H8B 108.8 . . ?
F10 C9 F11 111.2(14) . . ?
F10 C9 F12 108.5(12) . . ?
F10 C9 S13 109.2(10) . . ?
F11 C9 F12 107.5(11) . . ?
F11 C9 S13 110.4(10) . . ?
F12 C9 S13 110.0(11) . . ?
O4 S13 C9 102.8(7) . . ?
O4 S13 N15 114.6(7) . . ?
O14 S13 O4 117.9(6) . . ?
O14 S13 C9 104.7(7) . . ?
O14 S13 N15 111.4(7) . . ?
N15 S13 C9 103.3(7) . . ?
S13 N15 S16 124.6(7) . . ?
N15 S16 C19 105.7(6) . . ?
O17 S16 N15 113.1(8) . . ?
O17 S16 C19 104.0(6) . . ?
O18 S16 N15 108.9(7) . . ?
O18 S16 O17 119.9(9) . . ?
O18 S16 C19 103.8(8) . . ?
F20 C19 S16 110.4(10) . . ?
F20 C19 F21 107.7(12) . . ?
F21 C19 S16 109.9(9) . . ?
F22 C19 S16 109.4(9) . . ?
F22 C19 F20 109.5(11) . . ?
F22 C19 F21 109.9(12) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O2 C6 C7 28.2(13) . . . . ?
Mn1 O3 C7 C6 55.4(12) . . . . ?
Mn1 O3 C8 C8 -44.7(15) . . . 2_665 ?
Mn1 O4 S13 C9 -177.2(10) . . . . ?
Mn1 O4 S13 O14 -62.7(13) . . . . ?
Mn1 O4 S13 N15 71.5(11) . . . . ?
O2 C6 C7 O3 -53.4(15) . . . . ?
O4 S13 N15 S16 -13.7(11) . . . . ?
C7 O3 C8 C8 -176.4(13) . . . 2_665 ?
C8 O3 C7 C6 -169.8(11) . . . . ?
C9 S13 N15 S16 -124.7(9) . . . . ?
F10 C9 S13 O4 53.7(12) . . . . ?
F10 C9 S13 O14 -70.1(12) . . . . ?
F10 C9 S13 N15 173.1(10) . . . . ?
F11 C9 S13 O4 176.3(11) . . . . ?
F11 C9 S13 O14 52.5(12) . . . . ?
F11 C9 S13 N15 -64.3(12) . . . . ?
F12 C9 S13 O4 -65.3(11) . . . . ?
F12 C9 S13 O14 170.9(10) . . . . ?
F12 C9 S13 N15 54.1(11) . . . . ?
S13 N15 S16 O17 -21.3(11) . . . . ?
S13 N15 S16 O18 -157.2(9) . . . . ?
S13 N15 S16 C19 91.8(10) . . . . ?
O14 S13 N15 S16 123.4(8) . . . . ?
N15 S16 C19 F20 -63.2(10) . . . . ?
N15 S16 C19 F21 55.5(12) . . . . ?
N15 S16 C19 F22 176.2(10) . . . . ?
O17 S16 C19 F20 56.1(12) . . . . ?
O17 S16 C19 F21 174.8(12) . . . . ?
O17 S16 C19 F22 -64.5(13) . . . . ?
O18 S16 C19 F20 -177.8(10) . . . . ?
O18 S16 C19 F21 -59.1(12) . . . . ?
O18 S16 C19 F22 61.7(12) . . . . ?
C5 O2 C6 C7 -167.4(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-11-15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb2046
_database_code_depnum_ccdc_archive 'CCDC 1511765'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H36 Mn O6 S6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C16 H36 F12 Mn N2 O14 S10'
_chemical_formula_weight         1084.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 C12 H36 S6 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0015(6)
_cell_length_b                   10.9806(9)
_cell_length_c                   12.9203(8)
_cell_angle_alpha                109.047(7)
_cell_angle_beta                 99.445(6)
_cell_angle_gamma                97.393(6)
_cell_volume                     1038.09(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.8530
_cell_measurement_theta_min      3.2830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   53.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00    0.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00    0.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   39.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   53.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  -90.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0533077000
_diffrn_orient_matrix_UB_12      0.0042651000
_diffrn_orient_matrix_UB_13      -0.0477994000
_diffrn_orient_matrix_UB_21      0.0224036000
_diffrn_orient_matrix_UB_22      -0.0576403000
_diffrn_orient_matrix_UB_23      -0.0345580000
_diffrn_orient_matrix_UB_31      -0.0710814000
_diffrn_orient_matrix_UB_32      -0.0389205000
_diffrn_orient_matrix_UB_33      0.0080825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3602
_reflns_number_total             4225
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.045
_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)+(0.0302P)²+0.8080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.0000 0.0000 0.0000 0.01325(12) Uani 1 2 d S T P . .
O2 O 0.1242(2) 0.19684(17) 0.02303(14) 0.0190(4) Uani 1 1 d . . . . .
O3 O 0.05752(19) 0.04260(17) 0.18134(13) 0.0164(4) Uani 1 1 d . . . . .
O4 O -0.24740(19) 0.06409(17) 0.00939(14) 0.0177(4) Uani 1 1 d . . . . .
S5 S 0.07638(7) 0.32311(6) 0.09323(5) 0.01896(15) Uani 1 1 d . . . . .
C6 C 0.1932(3) 0.4489(3) 0.0601(2) 0.0247(6) Uani 1 1 d . . . . .
H6A H 0.3163 0.4453 0.0736 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.1769 0.5347 0.1075 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.1509 0.4362 -0.0190 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.1987(3) 0.3625(3) 0.2321(2) 0.0267(6) Uani 1 1 d . . . . .
H7A H 0.1603 0.2945 0.2615 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.1816 0.4476 0.2803 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.3215 0.3671 0.2310 0.040 Uiso 1 1 calc GR . . . .
S8 S -0.04703(7) -0.02324(6) 0.24355(5) 0.01548(14) Uani 1 1 d . . . . .
C9 C -0.0629(3) 0.1082(3) 0.3645(2) 0.0233(6) Uani 1 1 d . . . . .
H9A H 0.0531 0.1573 0.4062 0.035 Uiso 1 1 calc GR . . . .
H9B H -0.1206 0.0725 0.4126 0.035 Uiso 1 1 calc GR . . . .
H9C H -0.1300 0.1670 0.3410 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.0998(3) -0.0960(3) 0.3124(2) 0.0224(6) Uani 1 1 d . . . . .
H10A H 0.1299 -0.1696 0.2563 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.0456 -0.1281 0.3637 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.2047 -0.0304 0.3549 0.034 Uiso 1 1 calc GR . . . .
S11 S -0.32238(7) 0.11845(6) -0.07885(5) 0.01606(14) Uani 1 1 d . . . . .
C12 C -0.4717(3) 0.2125(3) -0.0195(2) 0.0235(6) Uani 1 1 d . . . . .
H12A H -0.5542 0.1578 0.0033 0.035 Uiso 1 1 calc GR . . . .
H12B H -0.5340 0.2427 -0.0753 0.035 Uiso 1 1 calc GR . . . .
H12C H -0.4089 0.2885 0.0462 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.4727(3) -0.0176(3) -0.1839(2) 0.0208(5) Uani 1 1 d . . . . .
H13A H -0.4117 -0.0880 -0.2157 0.031 Uiso 1 1 calc GR . . . .
H13B H -0.5274 0.0107 -0.2434 0.031 Uiso 1 1 calc GR . . . .
H13C H -0.5614 -0.0500 -0.1500 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.8457(4) 0.5192(3) 0.3787(3) 0.0312(7) Uani 1 1 d . . . . .
F15 F 1.0022(2) 0.58690(19) 0.43354(14) 0.0404(5) Uani 1 1 d . . . . .
F16 F 0.8575(2) 0.39487(18) 0.32681(18) 0.0475(5) Uani 1 1 d . . . . .
F17 F 0.7480(3) 0.5229(2) 0.45245(17) 0.0539(6) Uani 1 1 d . . . . .
S18 S 0.75573(7) 0.58427(6) 0.27266(5) 0.01758(14) Uani 1 1 d . . . . .
O19 O 0.5967(2) 0.4972(2) 0.21182(17) 0.0342(5) Uani 1 1 d . . . . .
O20 O 0.8934(2) 0.59386(19) 0.21607(15) 0.0259(4) Uani 1 1 d . . . . .
N21 N 0.7434(2) 0.7248(2) 0.35239(17) 0.0175(4) Uani 1 1 d . . . . .
S22 S 0.57352(7) 0.78296(6) 0.35988(5) 0.01779(14) Uani 1 1 d . . . . .
O23 O 0.6240(2) 0.92232(18) 0.41334(16) 0.0281(4) Uani 1 1 d . . . . .
O24 O 0.4394(2) 0.73040(19) 0.26041(15) 0.0264(4) Uani 1 1 d . . . . .
C25 C 0.4829(3) 0.7318(3) 0.4642(2) 0.0218(6) Uani 1 1 d . . . . .
F26 F 0.5967(2) 0.77222(17) 0.56167(12) 0.0334(4) Uani 1 1 d . . . . .
F27 F 0.43676(18) 0.60241(15) 0.42930(13) 0.0261(3) Uani 1 1 d . . . . .
F28 F 0.3441(2) 0.78311(17) 0.48156(15) 0.0379(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.1629(17) 2 ?
Mn1 O2 2.1629(17) . ?
Mn1 O3 2.1899(16) 2 ?
Mn1 O3 2.1899(16) . ?
Mn1 O4 2.1932(15) 2 ?
Mn1 O4 2.1933(15) . ?
O2 S5 1.5235(17) . ?
O3 S8 1.5208(17) . ?
O4 S11 1.5258(17) . ?
S5 C6 1.775(3) . ?
S5 C7 1.782(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
S8 C9 1.783(3) . ?
S8 C10 1.781(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S11 C12 1.784(2) . ?
S11 C13 1.788(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 F15 1.322(3) . ?
C14 F16 1.334(3) . ?
C14 F17 1.322(3) . ?
C14 S18 1.831(3) . ?
S18 O19 1.4211(19) . ?
S18 O20 1.4299(18) . ?
S18 N21 1.577(2) . ?
N21 S22 1.578(2) . ?
S22 O23 1.4288(19) . ?
S22 O24 1.4284(18) . ?
S22 C25 1.835(3) . ?
C25 F26 1.329(3) . ?
C25 F27 1.323(3) . ?
C25 F28 1.328(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 180.0 2 . ?
O2 Mn1 O3 91.51(6) . . ?
O2 Mn1 O3 88.49(6) . 2 ?
O2 Mn1 O3 88.49(6) 2 . ?
O2 Mn1 O3 91.51(6) 2 2 ?
O2 Mn1 O4 90.32(6) 2 2 ?
O2 Mn1 O4 90.32(6) . . ?
O2 Mn1 O4 89.68(6) . 2 ?
O2 Mn1 O4 89.68(6) 2 . ?
O3 Mn1 O3 180.0 . 2 ?
O3 Mn1 O4 89.70(6) 2 . ?
O3 Mn1 O4 90.29(6) 2 2 ?
O3 Mn1 O4 89.70(6) . 2 ?
O3 Mn1 O4 90.30(6) . . ?
O4 Mn1 O4 180.0 2 . ?
S5 O2 Mn1 125.47(9) . . ?
S8 O3 Mn1 125.71(9) . . ?
S11 O4 Mn1 117.70(9) . . ?
O2 S5 C6 104.79(11) . . ?
O2 S5 C7 105.53(12) . . ?
C6 S5 C7 97.92(13) . . ?
S5 C6 H6A 109.5 . . ?
S5 C6 H6B 109.5 . . ?
S5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 S8 C9 104.60(11) . . ?
O3 S8 C10 105.40(11) . . ?
C10 S8 C9 97.95(13) . . ?
S8 C9 H9A 109.5 . . ?
S8 C9 H9B 109.5 . . ?
S8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S8 C10 H10A 109.5 . . ?
S8 C10 H10B 109.5 . . ?
S8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 S11 C12 105.25(11) . . ?
O4 S11 C13 104.95(11) . . ?
C12 S11 C13 99.00(12) . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S11 C13 H13A 109.5 . . ?
S11 C13 H13B 109.5 . . ?
S11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F15 C14 F16 108.4(2) . . ?
F15 C14 F17 108.4(3) . . ?
F15 C14 S18 110.7(2) . . ?
F16 C14 S18 108.4(2) . . ?
F17 C14 F16 109.0(2) . . ?
F17 C14 S18 111.94(19) . . ?
O19 S18 C14 105.95(14) . . ?
O19 S18 O20 119.05(12) . . ?
O19 S18 N21 116.50(11) . . ?
O20 S18 C14 102.58(12) . . ?
O20 S18 N21 110.30(11) . . ?
N21 S18 C14 99.24(13) . . ?
S18 N21 S22 126.06(13) . . ?
N21 S22 C25 105.36(11) . . ?
O23 S22 N21 107.70(11) . . ?
O23 S22 C25 103.30(12) . . ?
O24 S22 N21 115.47(11) . . ?
O24 S22 O23 118.83(12) . . ?
O24 S22 C25 104.54(12) . . ?
F26 C25 S22 111.14(17) . . ?
F27 C25 S22 111.01(17) . . ?
F27 C25 F26 108.4(2) . . ?
F27 C25 F28 108.2(2) . . ?
F28 C25 S22 109.92(19) . . ?
F28 C25 F26 108.1(2) . . ?

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 O2 S5 C6 -169.72(12) . . . . ?
Mn1 O2 S5 C7 87.49(14) . . . . ?
Mn1 O3 S8 C9 -136.16(13) . . . . ?
Mn1 O3 S8 C10 121.13(13) . . . . ?
Mn1 O4 S11 C12 -159.62(12) . . . . ?
Mn1 O4 S11 C13 96.46(12) . . . . ?
C14 S18 N21 S22 -120.85(17) . . . . ?
F15 C14 S18 O19 174.29(18) . . . . ?
F15 C14 S18 O20 48.7(2) . . . . ?
F15 C14 S18 N21 -64.6(2) . . . . ?
F16 C14 S18 O19 55.5(2) . . . . ?
F16 C14 S18 O20 -70.0(2) . . . . ?
F16 C14 S18 N21 176.63(18) . . . . ?
F17 C14 S18 O19 -64.7(2) . . . . ?
F17 C14 S18 O20 169.7(2) . . . . ?
F17 C14 S18 N21 56.4(2) . . . . ?
S18 N21 S22 O23 -161.95(15) . . . . ?
S18 N21 S22 O24 -26.5(2) . . . . ?
S18 N21 S22 C25 88.29(18) . . . . ?
O19 S18 N21 S22 -7.8(2) . . . . ?
O20 S18 N21 S22 131.96(16) . . . . ?
N21 S22 C25 F26 56.6(2) . . . . ?
N21 S22 C25 F27 -64.10(19) . . . . ?
N21 S22 C25 F28 176.21(17) . . . . ?
O23 S22 C25 F26 -56.3(2) . . . . ?
O23 S22 C25 F27 -176.98(17) . . . . ?
O23 S22 C25 F28 63.3(2) . . . . ?
O24 S22 C25 F26 178.72(17) . . . . ?
O24 S22 C25 F27 58.0(2) . . . . ?
O24 S22 C25 F28 -61.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nrb145
_database_code_depnum_ccdc_archive 'CCDC 1511766'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C2 F6 N O4 S2), H12 Mn O6'
_chemical_formula_sum            'C4 H12 F12 Mn N2 O14 S4'
_chemical_formula_weight         723.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 O6 H12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4969(4)
_cell_length_b                   23.2549(14)
_cell_length_c                   10.2815(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.464(4)
_cell_angle_gamma                90
_cell_volume                     2509.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11731
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.7420
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   77.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00  -20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   57.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  120.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0227260000
_diffrn_orient_matrix_UB_12      0.0287523000
_diffrn_orient_matrix_UB_13      0.0009796000
_diffrn_orient_matrix_UB_21      0.0581326000
_diffrn_orient_matrix_UB_22      0.0095992000
_diffrn_orient_matrix_UB_23      -0.0270588000
_diffrn_orient_matrix_UB_31      -0.0255889000
_diffrn_orient_matrix_UB_32      -0.0036291000
_diffrn_orient_matrix_UB_33      -0.0635165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4763
_reflns_number_total             5116
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.203
_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)+(0.0112P)²+4.5960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B = O3-H3A = O3-H3B = O4-H4A = O4-H4B = O5-H5A = O5-H5B = O6-
 H6A = O6-H6B
 0.84 with sigma of 0.02
 O7-H7A = O7-H7B
 0.84 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C8 C 0.1213(4) 0.53610(14) 0.8430(4) 0.0527(10) Uani 1 1 d . . . . .
F9 F 0.2212(3) 0.51929(12) 0.9081(2) 0.0819(9) Uani 1 1 d . . . . .
F10 F 0.0703(2) 0.57947(9) 0.9059(2) 0.0627(7) Uani 1 1 d . . . . .
F11 F 0.0360(3) 0.49382(11) 0.8373(3) 0.1026(11) Uani 1 1 d . . . . .
S12 S 0.16229(8) 0.55708(3) 0.67690(8) 0.03897(19) Uani 1 1 d . . . . .
O13 O 0.0435(3) 0.56768(13) 0.6133(3) 0.0643(8) Uani 1 1 d . . . . .
O14 O 0.2409(3) 0.51091(11) 0.6317(3) 0.0642(8) Uani 1 1 d . . . . .
N15 N 0.2503(2) 0.61105(10) 0.6944(2) 0.0255(5) Uani 1 1 d . . . . .
S16 S 0.19981(6) 0.67510(3) 0.70291(6) 0.02245(14) Uani 1 1 d . . . . .
O17 O 0.29040(19) 0.70758(9) 0.7763(2) 0.0329(5) Uani 1 1 d . . . . .
O18 O 0.06875(18) 0.68164(9) 0.7323(2) 0.0373(5) Uani 1 1 d . . . . .
C19 C 0.2166(3) 0.70238(16) 0.5361(3) 0.0391(8) Uani 1 1 d . . . . .
F20 F 0.1769(2) 0.75629(10) 0.5328(2) 0.0566(6) Uani 1 1 d . . . . .
F21 F 0.33730(19) 0.70045(10) 0.50046(19) 0.0532(6) Uani 1 1 d . . . . .
F22 F 0.1498(2) 0.67127(11) 0.4540(2) 0.0663(7) Uani 1 1 d . . . . .
Mn1 Mn 0.33930(3) 0.38524(2) 0.30568(3) 0.01591(9) Uani 1 1 d . . . . .
O2 O 0.4923(2) 0.43124(12) 0.4030(2) 0.0423(6) Uani 1 1 d D . . . .
H2A H 0.499(4) 0.4272(17) 0.4815(19) 0.051 Uiso 1 1 d DR . . . .
H2B H 0.562(2) 0.4359(17) 0.371(3) 0.051 Uiso 1 1 d DR . . . .
O3 O 0.3583(2) 0.43994(8) 0.13944(18) 0.0261(4) Uani 1 1 d D . . . .
H3A H 0.402(3) 0.4697(10) 0.140(3) 0.031 Uiso 1 1 d DR . . . .
H3B H 0.358(3) 0.4257(13) 0.066(2) 0.031 Uiso 1 1 d DR . . . .
O4 O 0.45069(18) 0.31985(8) 0.20228(19) 0.0234(4) Uani 1 1 d D . . . .
H4A H 0.5287(17) 0.3167(14) 0.204(3) 0.028 Uiso 1 1 d DR . . . .
H4B H 0.426(3) 0.2864(9) 0.213(3) 0.028 Uiso 1 1 d DR . . . .
O5 O 0.18388(18) 0.33988(9) 0.21246(18) 0.0264(4) Uani 1 1 d D . . . .
H5A H 0.191(3) 0.3256(13) 0.140(2) 0.032 Uiso 1 1 d DR . . . .
H5B H 0.1096(19) 0.3356(14) 0.233(3) 0.032 Uiso 1 1 d DR . . . .
O6 O 0.3319(3) 0.32653(9) 0.46839(19) 0.0393(6) Uani 1 1 d D . . . .
H6A H 0.300(3) 0.2939(10) 0.465(4) 0.047 Uiso 1 1 d DR . . . .
H6B H 0.352(3) 0.3344(16) 0.542(2) 0.047 Uiso 1 1 d DR . . . .
O7 O 0.2154(2) 0.44492(11) 0.4019(2) 0.0412(6) Uani 1 1 d D . . . .
H7A H 0.229(4) 0.4627(15) 0.471(2) 0.049 Uiso 1 1 d DR . . . .
H7B H 0.1387(19) 0.4387(17) 0.393(4) 0.049 Uiso 1 1 d DR . . . .
C23 C 0.8759(3) 0.65199(12) 0.2128(3) 0.0286(6) Uani 1 1 d . . . . .
F24 F 0.85965(17) 0.61565(8) 0.31008(16) 0.0368(4) Uani 1 1 d . . . . .
F25 F 0.93773(17) 0.62604(8) 0.11832(18) 0.0420(4) Uani 1 1 d . . . . .
F26 F 0.94320(18) 0.69665(8) 0.2536(2) 0.0469(5) Uani 1 1 d . . . . .
S27 S 0.72140(6) 0.67809(3) 0.15275(6) 0.01876(13) Uani 1 1 d . . . . .
O28 O 0.75266(18) 0.70978(8) 0.03695(17) 0.0241(4) Uani 1 1 d . . . . .
O29 O 0.66873(18) 0.70969(8) 0.25991(17) 0.0239(4) Uani 1 1 d . . . . .
N30 N 0.6474(2) 0.62176(9) 0.11299(19) 0.0206(4) Uani 1 1 d . . . . .
S31 S 0.54026(6) 0.59232(3) 0.19783(6) 0.02068(14) Uani 1 1 d . . . . .
O32 O 0.52359(19) 0.53526(8) 0.15020(18) 0.0280(4) Uani 1 1 d . . . . .
O33 O 0.55079(19) 0.60155(8) 0.33555(17) 0.0280(4) Uani 1 1 d . . . . .
C34 C 0.3945(3) 0.63001(15) 0.1484(3) 0.0381(7) Uani 1 1 d . . . . .
F35 F 0.37307(19) 0.62344(10) 0.02251(19) 0.0524(5) Uani 1 1 d . . . . .
F36 F 0.29728(19) 0.60800(12) 0.2127(2) 0.0635(7) Uani 1 1 d . . . . .
F37 F 0.4033(2) 0.68511(10) 0.1759(3) 0.0689(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 F9 1.300(5) . ?
C8 F10 1.314(4) . ?
C8 F11 1.330(5) . ?
C8 S12 1.831(4) . ?
S12 O13 1.425(3) . ?
S12 O14 1.434(3) . ?
S12 N15 1.568(2) . ?
N15 S16 1.584(2) . ?
S16 O17 1.426(2) . ?
S16 O18 1.4190(19) . ?
S16 C19 1.839(3) . ?
C19 F20 1.321(4) . ?
C19 F21 1.323(4) . ?
C19 F22 1.310(4) . ?
Mn1 O2 2.168(2) . ?
Mn1 O3 2.1410(19) . ?
Mn1 O4 2.1978(19) . ?
Mn1 O5 2.1604(19) . ?
Mn1 O6 2.161(2) . ?
Mn1 O7 2.149(2) . ?
O2 H2A 0.815(18) . ?
O2 H2B 0.808(18) . ?
O3 H3A 0.831(18) . ?
O3 H3B 0.823(18) . ?
O4 H4A 0.822(18) . ?
O4 H4B 0.827(18) . ?
O5 H5A 0.825(18) . ?
O5 H5B 0.814(18) . ?
O6 H6A 0.832(18) . ?
O6 H6B 0.809(18) . ?
O7 H7A 0.831(18) . ?
O7 H7B 0.822(18) . ?
C23 F24 1.321(3) . ?
C23 F25 1.319(3) . ?
C23 F26 1.322(3) . ?
C23 S27 1.834(3) . ?
S27 O28 1.4403(18) . ?
S27 O29 1.4387(18) . ?
S27 N30 1.575(2) . ?
N30 S31 1.585(2) . ?
S31 O32 1.4246(19) . ?
S31 O33 1.4355(18) . ?
S31 C34 1.832(3) . ?
C34 F35 1.321(4) . ?
C34 F36 1.323(4) . ?
C34 F37 1.315(4) . ?

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
F9 C8 F10 107.9(4) . . ?
F9 C8 F11 109.9(3) . . ?
F9 C8 S12 111.4(3) . . ?
F10 C8 F11 108.2(3) . . ?
F10 C8 S12 110.7(2) . . ?
F11 C8 S12 108.6(3) . . ?
O13 S12 C8 105.24(19) . . ?
O13 S12 O14 118.96(19) . . ?
O13 S12 N15 115.25(15) . . ?
O14 S12 C8 104.08(17) . . ?
O14 S12 N15 107.26(16) . . ?
N15 S12 C8 104.44(16) . . ?
S12 N15 S16 124.21(15) . . ?
N15 S16 C19 103.78(14) . . ?
O17 S16 N15 107.80(13) . . ?
O17 S16 C19 104.03(14) . . ?
O18 S16 N15 115.97(13) . . ?
O18 S16 O17 118.31(13) . . ?
O18 S16 C19 105.18(14) . . ?
F20 C19 S16 108.6(2) . . ?
F20 C19 F21 109.1(3) . . ?
F21 C19 S16 110.2(2) . . ?
F22 C19 S16 110.8(2) . . ?
F22 C19 F20 109.9(3) . . ?
F22 C19 F21 108.2(3) . . ?
O2 Mn1 O4 99.76(9) . . ?
O3 Mn1 O2 90.11(8) . . ?
O3 Mn1 O4 88.37(7) . . ?
O3 Mn1 O5 90.61(8) . . ?
O3 Mn1 O6 175.82(9) . . ?
O3 Mn1 O7 92.55(9) . . ?
O5 Mn1 O2 178.65(8) . . ?
O5 Mn1 O4 81.39(7) . . ?
O5 Mn1 O6 90.19(8) . . ?
O6 Mn1 O2 89.17(9) . . ?
O6 Mn1 O4 87.69(8) . . ?
O7 Mn1 O2 85.28(10) . . ?
O7 Mn1 O4 174.88(9) . . ?
O7 Mn1 O5 93.56(9) . . ?
O7 Mn1 O6 91.49(10) . . ?
Mn1 O2 H2A 117(3) . . ?
Mn1 O2 H2B 123(3) . . ?
H2A O2 H2B 111(4) . . ?
Mn1 O3 H3A 123(2) . . ?
Mn1 O3 H3B 119(2) . . ?
H3A O3 H3B 110(3) . . ?
Mn1 O4 H4A 126(2) . . ?
Mn1 O4 H4B 115(2) . . ?
H4A O4 H4B 103(3) . . ?
Mn1 O5 H5A 122(2) . . ?
Mn1 O5 H5B 132(2) . . ?
H5A O5 H5B 106(3) . . ?
Mn1 O6 H6A 124(3) . . ?
Mn1 O6 H6B 125(3) . . ?
H6A O6 H6B 111(4) . . ?
Mn1 O7 H7A 128(3) . . ?
Mn1 O7 H7B 116(3) . . ?
H7A O7 H7B 110(4) . . ?
F24 C23 F26 109.5(2) . . ?
F24 C23 S27 110.4(2) . . ?
F25 C23 F24 109.4(2) . . ?
F25 C23 F26 109.1(2) . . ?
F25 C23 S27 110.0(2) . . ?
F26 C23 S27 108.4(2) . . ?
O28 S27 C23 103.96(12) . . ?
O28 S27 N30 109.04(11) . . ?
O29 S27 C23 104.79(12) . . ?
O29 S27 O28 117.60(11) . . ?
O29 S27 N30 115.59(11) . . ?
N30 S27 C23 104.16(13) . . ?
S27 N30 S31 124.55(13) . . ?
N30 S31 C34 103.64(14) . . ?
O32 S31 N30 107.40(11) . . ?
O32 S31 O33 119.12(12) . . ?
O32 S31 C34 104.50(14) . . ?
O33 S31 N30 115.40(11) . . ?
O33 S31 C34 105.04(14) . . ?
F35 C34 S31 110.6(2) . . ?
F35 C34 F36 108.6(3) . . ?
F36 C34 S31 108.8(2) . . ?
F37 C34 S31 110.5(2) . . ?
F37 C34 F35 109.5(3) . . ?
F37 C34 F36 108.8(3) . . ?

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
C8 S12 N15 S16 -88.4(2) . . . . ?
F9 C8 S12 O13 173.3(3) . . . . ?
F9 C8 S12 O14 47.4(3) . . . . ?
F9 C8 S12 N15 -64.9(3) . . . . ?
F10 C8 S12 O13 -66.6(3) . . . . ?
F10 C8 S12 O14 167.6(3) . . . . ?
F10 C8 S12 N15 55.2(3) . . . . ?
F11 C8 S12 O13 52.1(3) . . . . ?
F11 C8 S12 O14 -73.8(3) . . . . ?
F11 C8 S12 N15 173.9(3) . . . . ?
S12 N15 S16 O17 153.19(16) . . . . ?
S12 N15 S16 O18 17.9(2) . . . . ?
S12 N15 S16 C19 -96.88(19) . . . . ?
O13 S12 N15 S16 26.5(2) . . . . ?
O14 S12 N15 S16 161.55(18) . . . . ?
N15 S16 C19 F20 -179.8(2) . . . . ?
N15 S16 C19 F21 -60.3(3) . . . . ?
N15 S16 C19 F22 59.4(3) . . . . ?
O17 S16 C19 F20 -67.1(2) . . . . ?
O17 S16 C19 F21 52.4(3) . . . . ?
O17 S16 C19 F22 172.1(2) . . . . ?
O18 S16 C19 F20 57.9(3) . . . . ?
O18 S16 C19 F21 177.4(2) . . . . ?
O18 S16 C19 F22 -62.9(3) . . . . ?
C23 S27 N30 S31 101.74(18) . . . . ?
F24 C23 S27 O28 -171.77(19) . . . . ?
F24 C23 S27 O29 64.2(2) . . . . ?
F24 C23 S27 N30 -57.6(2) . . . . ?
F25 C23 S27 O28 -51.0(2) . . . . ?
F25 C23 S27 O29 -174.98(18) . . . . ?
F25 C23 S27 N30 63.2(2) . . . . ?
F26 C23 S27 O28 68.3(2) . . . . ?
F26 C23 S27 O29 -55.7(2) . . . . ?
F26 C23 S27 N30 -177.57(19) . . . . ?
S27 N30 S31 O32 -163.41(16) . . . . ?
S27 N30 S31 O33 -27.9(2) . . . . ?
S27 N30 S31 C34 86.4(2) . . . . ?
O28 S27 N30 S31 -147.76(16) . . . . ?
O29 S27 N30 S31 -12.6(2) . . . . ?
N30 S31 C34 F35 59.9(3) . . . . ?
N30 S31 C34 F36 179.1(2) . . . . ?
N30 S31 C34 F37 -61.5(3) . . . . ?
O32 S31 C34 F35 -52.5(3) . . . . ?
O32 S31 C34 F36 66.7(2) . . . . ?
O32 S31 C34 F37 -173.9(2) . . . . ?
O33 S31 C34 F35 -178.6(2) . . . . ?
O33 S31 C34 F36 -59.4(3) . . . . ?
O33 S31 C34 F37 60.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-04-11
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb2042
_database_code_depnum_ccdc_archive 'CCDC 1511763'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C4 H8 F12 Mn2 O16 S4), C6 H14 O3'
_chemical_formula_sum            'C8 H18 F6 Mn O11 S2'
_chemical_formula_weight         523.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C18 H38 O6 C2 F6 S2 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   9.6566(3)
_cell_length_b                   20.1455(9)
_cell_length_c                   10.0161(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1948.51(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.9610
_cell_measurement_theta_min      3.5580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7558
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00    8.00   0.7500  115.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   41.00   0.7500  115.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -77.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   82.75   0.7500  115.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000   30.0000 125
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0029912000
_diffrn_orient_matrix_UB_12      0.0341081000
_diffrn_orient_matrix_UB_13      0.0171952000
_diffrn_orient_matrix_UB_21      0.0449160000
_diffrn_orient_matrix_UB_22      0.0058565000
_diffrn_orient_matrix_UB_23      -0.0546963000
_diffrn_orient_matrix_UB_31      -0.0581391000
_diffrn_orient_matrix_UB_32      0.0063689000
_diffrn_orient_matrix_UB_33      -0.0415074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1844
_reflns_number_total             2045
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.092
_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)+(0.0416P)²+2.6258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B = O3-H3A = O3-H3B
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.09547(5) 0.2500 0.30768(5) 0.01126(15) Uani 1 2 d S T P . .
O2 O 0.1958(2) 0.2500 0.1212(2) 0.0212(6) Uani 1 2 d DS T P . .
H2A H 0.280(2) 0.2500 0.111(5) 0.040(14) Uiso 1 2 d DS T P . .
H2B H 0.166(5) 0.2500 0.042(2) 0.039(13) Uiso 1 2 d DS T P . .
O3 O -0.0222(2) 0.2500 0.4862(2) 0.0147(5) Uani 1 2 d DS T P . .
H3A H -0.050(10) 0.286(3) 0.519(7) 0.022 Uiso 0.5 1 d DR . . . .
H3B H -0.035(10) 0.218(3) 0.540(6) 0.022 Uiso 0.5 1 d DR . . . .
O4 O 0.23136(17) 0.32719(8) 0.38778(17) 0.0195(4) Uani 1 1 d . . . . .
O5 O 0.44409(17) 0.32616(8) 0.25860(17) 0.0190(4) Uani 1 1 d . . . . .
O6 O 0.4541(2) 0.33592(11) 0.50153(19) 0.0341(5) Uani 1 1 d . . . . .
S7 S 0.37681(6) 0.34618(3) 0.38203(6) 0.01642(17) Uani 1 1 d . . . . .
C8 C 0.3650(3) 0.43631(14) 0.3643(3) 0.0311(7) Uani 1 1 d . . . . .
F9 F 0.30629(19) 0.46267(8) 0.47306(19) 0.0422(5) Uani 1 1 d . . . . .
F10 F 0.2897(2) 0.45287(9) 0.2584(2) 0.0454(5) Uani 1 1 d . . . . .
F11 F 0.4907(2) 0.46255(9) 0.3506(2) 0.0519(6) Uani 1 1 d . . . . .
O12 O 0.7287(2) 0.2500 0.6530(2) 0.0155(5) Uani 1 2 d S T P . .
C13 C 0.7112(3) 0.30919(13) 0.7305(3) 0.0247(6) Uani 1 1 d . . . . .
H13A H 0.7663 0.3061 0.8136 0.030 Uiso 1 1 calc R . . . .
H13B H 0.6125 0.3145 0.7552 0.030 Uiso 1 1 calc R . . . .
C14 C 0.7578(3) 0.36747(13) 0.6502(3) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.7043 0.3699 0.5660 0.028 Uiso 1 1 calc R . . . .
H14B H 0.7417 0.4089 0.7009 0.028 Uiso 1 1 calc R . . . .
O15 O 0.90238(17) 0.36058(9) 0.62098(17) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.9590(3) 0.41888(13) 0.5610(3) 0.0274(6) Uani 1 1 d . . . . .
H16A H 0.9506 0.4563 0.6231 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.9083 0.4290 0.4787 0.041 Uiso 1 1 calc GR . . . .
H16C H 1.0569 0.4114 0.5400 0.041 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.104(2) . ?
Mn1 O3 2.119(2) . ?
Mn1 O4 2.1872(16) . ?
Mn1 O4 2.1871(16) 8_565 ?
Mn1 O5 2.2207(17) 3_455 ?
Mn1 O5 2.2207(16) 6_556 ?
O2 H2A 0.825(19) . ?
O2 H2B 0.840(19) . ?
O3 H3A 0.85(2) . ?
O3 H3B 0.84(2) . ?
O4 S7 1.4569(17) . ?
O5 Mn1 2.2208(16) 6_656 ?
O5 S7 1.4536(18) . ?
O6 S7 1.426(2) . ?
S7 C8 1.828(3) . ?
C8 F9 1.338(3) . ?
C8 F10 1.328(4) . ?
C8 F11 1.331(3) . ?
O12 C13 1.433(3) 8_565 ?
O12 C13 1.433(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.493(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O15 1.433(3) . ?
O15 C16 1.428(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O3 174.97(9) . . ?
O2 Mn1 O4 92.83(7) . . ?
O2 Mn1 O4 92.83(7) . 8_565 ?
O2 Mn1 O5 92.16(7) . 6_556 ?
O2 Mn1 O5 92.16(7) . 3_455 ?
O3 Mn1 O4 90.71(6) . 8_565 ?
O3 Mn1 O4 90.71(6) . . ?
O3 Mn1 O5 84.21(7) . 6_556 ?
O3 Mn1 O5 84.21(7) . 3_455 ?
O4 Mn1 O4 90.63(9) 8_565 . ?
O4 Mn1 O5 90.77(6) . 6_556 ?
O4 Mn1 O5 174.75(7) . 3_455 ?
O4 Mn1 O5 90.77(6) 8_565 3_455 ?
O4 Mn1 O5 174.75(7) 8_565 6_556 ?
O5 Mn1 O5 87.40(9) 3_455 6_556 ?
Mn1 O2 H2A 125(3) . . ?
Mn1 O2 H2B 133(3) . . ?
H2A O2 H2B 103(4) . . ?
Mn1 O3 H3A 120(7) . . ?
Mn1 O3 H3B 128(7) . . ?
H3A O3 H3B 111(4) . . ?
S7 O4 Mn1 138.65(10) . . ?
S7 O5 Mn1 137.74(11) . 6_656 ?
O4 S7 C8 101.81(12) . . ?
O5 S7 O4 113.06(10) . . ?
O5 S7 C8 102.76(12) . . ?
O6 S7 O4 115.68(12) . . ?
O6 S7 O5 116.10(11) . . ?
O6 S7 C8 104.97(14) . . ?
F9 C8 S7 110.0(2) . . ?
F10 C8 S7 111.2(2) . . ?
F10 C8 F9 108.5(2) . . ?
F10 C8 F11 108.5(3) . . ?
F11 C8 S7 110.4(2) . . ?
F11 C8 F9 108.2(2) . . ?
C13 O12 C13 112.7(3) . 8_565 ?
O12 C13 H13A 109.9 . . ?
O12 C13 H13B 109.9 . . ?
O12 C13 C14 109.1(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O15 C14 C13 109.1(2) . . ?
O15 C14 H14A 109.9 . . ?
O15 C14 H14B 109.9 . . ?
C16 O15 C14 112.29(19) . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O4 S7 O5 28.3(2) . . . . ?
Mn1 O4 S7 O6 -108.97(18) . . . . ?
Mn1 O4 S7 C8 137.86(17) . . . . ?
Mn1 O5 S7 O4 -106.44(16) 6_656 . . . ?
Mn1 O5 S7 O6 30.7(2) 6_656 . . . ?
Mn1 O5 S7 C8 144.62(16) 6_656 . . . ?
O4 S7 C8 F9 63.8(2) . . . . ?
O4 S7 C8 F10 -56.5(2) . . . . ?
O4 S7 C8 F11 -176.9(2) . . . . ?
O5 S7 C8 F9 -179.00(19) . . . . ?
O5 S7 C8 F10 60.8(2) . . . . ?
O5 S7 C8 F11 -59.7(2) . . . . ?
O6 S7 C8 F9 -57.2(2) . . . . ?
O6 S7 C8 F10 -177.41(18) . . . . ?
O6 S7 C8 F11 62.2(2) . . . . ?
O12 C13 C14 O15 -62.4(3) . . . . ?
C13 O12 C13 C14 169.01(16) 8_565 . . . ?
C13 C14 O15 C16 -171.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-09
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb2043
_database_code_depnum_ccdc_archive 'CCDC 1511764'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Mn N12, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C28 H36 F12 Mn N14 O8 S4'
_chemical_formula_weight         1107.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3943(3)
_cell_length_b                   11.1474(5)
_cell_length_c                   24.3863(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.523(4)
_cell_angle_gamma                90
_cell_volume                     2262.29(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5214
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.2460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00    2.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8388  -19.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   25.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8388  -19.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   35.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   78.0000 -169.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0447043000
_diffrn_orient_matrix_UB_12      -0.0457216000
_diffrn_orient_matrix_UB_13      -0.0153105000
_diffrn_orient_matrix_UB_21      -0.0555233000
_diffrn_orient_matrix_UB_22      -0.0004832000
_diffrn_orient_matrix_UB_23      0.0195694000
_diffrn_orient_matrix_UB_31      -0.0467547000
_diffrn_orient_matrix_UB_32      0.0442508000
_diffrn_orient_matrix_UB_33      -0.0155864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4072
_reflns_number_total             4626
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054
_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     307
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.047
_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)+(0.0283P)²+1.6645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5000 0.5000 0.0000 0.01331(10) Uani 1 2 d S T P . .
N2 N 0.67013(18) 0.50169(13) 0.07999(6) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.34914(18) 0.64636(14) 0.03218(6) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.34322(18) 0.36412(13) 0.03676(6) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.6547(2) 0.54974(17) 0.12872(7) 0.0175(4) Uani 1 1 d . . . . .
H5 H 0.5601 0.5883 0.1373 0.021 Uiso 1 1 calc R . . . .
N6 N 0.78926(18) 0.53716(15) 0.16443(6) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.8990(2) 0.47820(18) 0.13740(8) 0.0244(4) Uani 1 1 d . . . . .
H7 H 1.0057 0.4566 0.1520 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8243(2) 0.45689(18) 0.08557(8) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.8714 0.4169 0.0573 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8156(3) 0.5804(2) 0.22153(8) 0.0301(5) Uani 1 1 d . . . . .
H9A H 0.8548 0.6633 0.2221 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.8954 0.5295 0.2433 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.7142 0.5774 0.2374 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.3450(2) 0.76030(17) 0.01746(7) 0.0196(4) Uani 1 1 d . . . . .
H10 H 0.4003 0.7924 -0.0108 0.023 Uiso 1 1 calc R . . . .
N11 N 0.25270(19) 0.82554(14) 0.04752(6) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.1949(2) 0.74876(19) 0.08385(8) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.1266 0.7684 0.1107 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2542(2) 0.63912(18) 0.07399(8) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.2335 0.5677 0.0931 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2279(3) 0.95560(19) 0.04442(10) 0.0329(5) Uani 1 1 d . . . . .
H14A H 0.3138 0.9958 0.0687 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.1239 0.9754 0.0562 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.2295 0.9826 0.0063 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.3648(2) 0.32548(16) 0.08841(8) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.4587 0.3404 0.1137 0.022 Uiso 1 1 calc R . . . .
N16 N 0.23829(18) 0.26272(14) 0.10086(6) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.1273(2) 0.25973(16) 0.05437(7) 0.0180(4) Uani 1 1 d . . . . .
H17 H 0.0253 0.2215 0.0503 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1932(2) 0.32279(16) 0.01519(7) 0.0179(4) Uani 1 1 d . . . . .
H18 H 0.1433 0.3363 -0.0215 0.021 Uiso 1 1 calc R . . . .
C19 C 0.2232(3) 0.20876(19) 0.15457(8) 0.0249(4) Uani 1 1 d . . . . .
H19A H 0.2970 0.1406 0.1609 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.1126 0.1809 0.1550 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.2498 0.2686 0.1838 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.3111(3) 0.7254(2) 0.24980(8) 0.0300(5) Uani 1 1 d . . . . .
F21 F 0.35739(17) 0.78630(11) 0.29594(5) 0.0381(3) Uani 1 1 d . . . . .
F22 F 0.16442(17) 0.76105(13) 0.22985(6) 0.0481(4) Uani 1 1 d . . . . .
F23 F 0.40932(19) 0.75274(13) 0.21329(6) 0.0489(4) Uani 1 1 d . . . . .
S24 S 0.31850(6) 0.56347(5) 0.26230(2) 0.02331(12) Uani 1 1 d . . . . .
O25 O 0.2469(2) 0.51336(15) 0.21117(6) 0.0384(4) Uani 1 1 d . . . . .
O26 O 0.48387(17) 0.53883(14) 0.28041(6) 0.0289(3) Uani 1 1 d . . . . .
N27 N 0.19906(19) 0.54727(16) 0.30669(7) 0.0249(4) Uani 1 1 d . . . . .
S28 S 0.25358(6) 0.54213(4) 0.37073(2) 0.02042(12) Uani 1 1 d . . . . .
O29 O 0.11730(18) 0.56694(14) 0.39851(6) 0.0335(4) Uani 1 1 d . . . . .
O30 O 0.40295(18) 0.59712(13) 0.39081(6) 0.0282(3) Uani 1 1 d . . . . .
C31 C 0.2881(3) 0.38220(19) 0.38375(9) 0.0305(5) Uani 1 1 d . . . . .
F32 F 0.15759(17) 0.31840(12) 0.36658(7) 0.0486(4) Uani 1 1 d . . . . .
F33 F 0.40769(16) 0.34130(11) 0.35870(6) 0.0411(3) Uani 1 1 d . . . . .
F34 F 0.32584(19) 0.36422(13) 0.43763(6) 0.0497(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 2.2616(15) 3_665 ?
Mn1 N2 2.2617(15) . ?
Mn1 N3 2.2675(15) . ?
Mn1 N3 2.2675(15) 3_665 ?
Mn1 N4 2.2669(15) 3_665 ?
Mn1 N4 2.2669(15) . ?
N2 C5 1.325(2) . ?
N2 C8 1.377(2) . ?
N3 C10 1.319(2) . ?
N3 C13 1.376(2) . ?
N4 C15 1.321(2) . ?
N4 C18 1.379(2) . ?
C5 H5 0.9500 . ?
C5 N6 1.340(2) . ?
N6 C7 1.369(2) . ?
N6 C9 1.463(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 N11 1.347(2) . ?
N11 C12 1.366(3) . ?
N11 C14 1.465(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 N16 1.339(2) . ?
N16 C17 1.371(2) . ?
N16 C19 1.462(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 F21 1.328(2) . ?
C20 F22 1.324(3) . ?
C20 F23 1.326(2) . ?
C20 S24 1.830(2) . ?
S24 O25 1.4254(15) . ?
S24 O26 1.4272(15) . ?
S24 N27 1.5792(16) . ?
N27 S28 1.5698(17) . ?
S28 O29 1.4307(14) . ?
S28 O30 1.4237(15) . ?
S28 C31 1.827(2) . ?
C31 F32 1.327(3) . ?
C31 F33 1.323(2) . ?
C31 F34 1.326(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N2 180.0 3_665 . ?
N2 Mn1 N3 90.79(5) . . ?
N2 Mn1 N3 90.79(5) 3_665 3_665 ?
N2 Mn1 N3 89.21(5) 3_665 . ?
N2 Mn1 N3 89.21(5) . 3_665 ?
N2 Mn1 N4 90.10(5) 3_665 . ?
N2 Mn1 N4 89.90(5) 3_665 3_665 ?
N2 Mn1 N4 90.10(5) . 3_665 ?
N2 Mn1 N4 89.90(5) . . ?
N3 Mn1 N3 180.0 . 3_665 ?
N4 Mn1 N3 92.04(5) . 3_665 ?
N4 Mn1 N3 87.97(5) . . ?
N4 Mn1 N3 92.03(5) 3_665 . ?
N4 Mn1 N3 87.96(5) 3_665 3_665 ?
N4 Mn1 N4 180.0 . 3_665 ?
C5 N2 Mn1 130.70(12) . . ?
C5 N2 C8 104.99(15) . . ?
C8 N2 Mn1 124.15(12) . . ?
C10 N3 Mn1 126.48(12) . . ?
C10 N3 C13 105.13(15) . . ?
C13 N3 Mn1 128.17(13) . . ?
C15 N4 Mn1 125.51(12) . . ?
C15 N4 C18 105.00(15) . . ?
C18 N4 Mn1 128.38(12) . . ?
N2 C5 H5 124.2 . . ?
N2 C5 N6 111.56(16) . . ?
N6 C5 H5 124.2 . . ?
C5 N6 C7 107.48(15) . . ?
C5 N6 C9 126.40(17) . . ?
C7 N6 C9 126.11(16) . . ?
N6 C7 H7 127.0 . . ?
C8 C7 N6 105.93(17) . . ?
C8 C7 H7 127.0 . . ?
N2 C8 H8 125.0 . . ?
C7 C8 N2 110.04(17) . . ?
C7 C8 H8 125.0 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10 124.2 . . ?
N3 C10 N11 111.60(17) . . ?
N11 C10 H10 124.2 . . ?
C10 N11 C12 107.05(16) . . ?
C10 N11 C14 126.43(17) . . ?
C12 N11 C14 126.40(17) . . ?
N11 C12 H12 126.9 . . ?
C13 C12 N11 106.27(17) . . ?
C13 C12 H12 126.9 . . ?
N3 C13 H13 125.0 . . ?
C12 C13 N3 109.95(17) . . ?
C12 C13 H13 125.0 . . ?
N11 C14 H14A 109.5 . . ?
N11 C14 H14B 109.5 . . ?
N11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15 124.1 . . ?
N4 C15 N16 111.90(16) . . ?
N16 C15 H15 124.1 . . ?
C15 N16 C17 107.37(15) . . ?
C15 N16 C19 125.63(16) . . ?
C17 N16 C19 127.00(16) . . ?
N16 C17 H17 127.1 . . ?
C18 C17 N16 105.86(16) . . ?
C18 C17 H17 127.1 . . ?
N4 C18 H18 125.1 . . ?
C17 C18 N4 109.86(16) . . ?
C17 C18 H18 125.1 . . ?
N16 C19 H19A 109.5 . . ?
N16 C19 H19B 109.5 . . ?
N16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F21 C20 S24 111.31(14) . . ?
F22 C20 F21 108.22(19) . . ?
F22 C20 F23 108.31(17) . . ?
F22 C20 S24 111.54(15) . . ?
F23 C20 F21 108.20(18) . . ?
F23 C20 S24 109.16(16) . . ?
O25 S24 C20 103.86(10) . . ?
O25 S24 O26 118.47(10) . . ?
O25 S24 N27 108.79(9) . . ?
O26 S24 C20 104.59(10) . . ?
O26 S24 N27 116.43(9) . . ?
N27 S24 C20 102.48(10) . . ?
S28 N27 S24 123.88(11) . . ?
N27 S28 C31 103.14(10) . . ?
O29 S28 N27 108.48(9) . . ?
O29 S28 C31 102.98(9) . . ?
O30 S28 N27 117.09(9) . . ?
O30 S28 O29 118.47(10) . . ?
O30 S28 C31 104.35(10) . . ?
F32 C31 S28 111.26(15) . . ?
F33 C31 S28 111.63(14) . . ?
F33 C31 F32 108.35(18) . . ?
F33 C31 F34 107.95(18) . . ?
F34 C31 S28 109.36(15) . . ?
F34 C31 F32 108.17(18) . . ?

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 N2 C5 N6 -175.72(12) . . . . ?
Mn1 N2 C8 C7 175.95(13) . . . . ?
Mn1 N3 C10 N11 -175.05(12) . . . . ?
Mn1 N3 C13 C12 174.70(13) . . . . ?
Mn1 N4 C15 N16 168.72(12) . . . . ?
Mn1 N4 C18 C17 -168.47(12) . . . . ?
N2 C5 N6 C7 0.4(2) . . . . ?
N2 C5 N6 C9 179.28(18) . . . . ?
N3 C10 N11 C12 0.3(2) . . . . ?
N3 C10 N11 C14 176.50(18) . . . . ?
N4 C15 N16 C17 0.2(2) . . . . ?
N4 C15 N16 C19 -179.34(17) . . . . ?
C5 N2 C8 C7 0.2(2) . . . . ?
C5 N6 C7 C8 -0.2(2) . . . . ?
N6 C7 C8 N2 0.0(2) . . . . ?
C8 N2 C5 N6 -0.3(2) . . . . ?
C9 N6 C7 C8 -179.16(19) . . . . ?
C10 N3 C13 C12 -0.1(2) . . . . ?
C10 N11 C12 C13 -0.4(2) . . . . ?
N11 C12 C13 N3 0.3(2) . . . . ?
C13 N3 C10 N11 -0.1(2) . . . . ?
C14 N11 C12 C13 -176.58(19) . . . . ?
C15 N4 C18 C17 -0.1(2) . . . . ?
C15 N16 C17 C18 -0.3(2) . . . . ?
N16 C17 C18 N4 0.2(2) . . . . ?
C18 N4 C15 N16 -0.1(2) . . . . ?
C19 N16 C17 C18 179.29(18) . . . . ?
C20 S24 N27 S28 -95.69(14) . . . . ?
F21 C20 S24 O25 172.92(15) . . . . ?
F21 C20 S24 O26 -62.22(17) . . . . ?
F21 C20 S24 N27 59.69(17) . . . . ?
F22 C20 S24 O25 51.93(17) . . . . ?
F22 C20 S24 O26 176.79(14) . . . . ?
F22 C20 S24 N27 -61.29(16) . . . . ?
F23 C20 S24 O25 -67.71(17) . . . . ?
F23 C20 S24 O26 57.15(16) . . . . ?
F23 C20 S24 N27 179.06(14) . . . . ?
S24 N27 S28 O29 161.01(12) . . . . ?
S24 N27 S28 O30 23.67(17) . . . . ?
S24 N27 S28 C31 -90.25(15) . . . . ?
O25 S24 N27 S28 154.77(13) . . . . ?
O26 S24 N27 S28 17.77(18) . . . . ?
N27 S28 C31 F32 -56.73(17) . . . . ?
N27 S28 C31 F33 64.44(18) . . . . ?
N27 S28 C31 F34 -176.17(14) . . . . ?
O29 S28 C31 F32 56.09(17) . . . . ?
O29 S28 C31 F33 177.26(16) . . . . ?
O29 S28 C31 F34 -63.35(17) . . . . ?
O30 S28 C31 F32 -179.59(14) . . . . ?
O30 S28 C31 F33 -58.42(18) . . . . ?
O30 S28 C31 F34 60.98(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-10
_olex2_submission_special_instructions 'No special instructions were received'
