# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1818178'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_date             2018-01-19T10:33:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H32 F3 Mn O6 P2 S'
_chemical_formula_sum            'C18 H32 F3 Mn O6 P2 S'
_chemical_formula_weight         550.37
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6949(6)
_cell_length_b                   13.9549(9)
_cell_length_c                   19.9508(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2420.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1374
_cell_measurement_theta_min      3.869
_cell_measurement_theta_max      26.031

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 28 0.0155
-2 0 -28 0.0155
1 -20 0 0.2223
11 -8 -3 0.0784
-11 8 3 0.0784
-12 -3 4 0.0772
12 2 -4 0.0663
-12 -2 4 0.0663
8 14 -5 0.1229


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.975
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.976

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0157444
_diffrn_orient_matrix_ub_12      0.0044835
_diffrn_orient_matrix_ub_13      0.0346634
_diffrn_orient_matrix_ub_21      -0.0796262
_diffrn_orient_matrix_ub_22      -0.0049143
_diffrn_orient_matrix_ub_23      -0.0065855
_diffrn_orient_matrix_ub_31      0.006369
_diffrn_orient_matrix_ub_32      -0.0503027
_diffrn_orient_matrix_ub_33      0.0038266
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1649
_diffrn_reflns_number            6815
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.347
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.922
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_coverage         0.621
_reflns_number_total             4087
_reflns_number_gt                2832
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_special_details          
;
C5 and C5p are disordered over two sites with occupancies 0.78:0.22.
C7 C8 and C7p C8p  are disordered over two sites with 
occupancies 0.66:0.34; 

The EADP constraint command in the SHELXL2014 software were used.

The following restraints of the bond lengths in the disordered 
fragments were applied
DANG 1.52 C6 C8P
DANG 1.52 C6 C7P
DANG 1.52 C3 C5P
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+0.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4087
_refine_ls_number_parameters     277
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.197
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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
C1 C 0.3651(13) 0.5646(10) 0.6474(7) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.34977 0.520837 0.68701 0.048 Uiso 1 1 d R U . . .
H1B H 0.28508 0.609407 0.66357 0.048 Uiso 1 1 d R U . . .
C2 C 0.3487(16) 0.5518(11) 0.5757(8) 0.063(4) Uani 1 1 d . . . . .
H2A H 0.343796 0.615115 0.565053 0.075 Uiso 1 1 d R U . . .
H2B H 0.254586 0.513955 0.576313 0.075 Uiso 1 1 d R U . . .
C3 C 0.485(2) 0.4921(12) 0.4492(9) 0.075(3) Uani 1 1 d D . . . .
H3 H 0.569713 0.450595 0.431507 0.09 Uiso 1 1 d R U . A .
C4 C 0.5077(18) 0.5826(12) 0.4132(7) 0.070(4) Uani 1 1 d . . . . .
H4A H 0.446171 0.632961 0.434417 0.105 Uiso 1 1 calc R U . . .
H4B H 0.475392 0.574815 0.366462 0.105 Uiso 1 1 calc R U . . .
H4C H 0.616708 0.600379 0.414644 0.105 Uiso 1 1 calc R U . . .
C6 C 0.504(2) 0.3671(12) 0.5702(9) 0.075(3) Uani 1 1 d D . . . .
H6 H 0.597959 0.387356 0.596614 0.09 Uiso 1 1 d R U . B .
C9 C 0.5891(14) 0.5534(8) 0.7506(6) 0.036(3) Uani 1 1 d . . . . .
H9 H 0.591874 0.482941 0.741444 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7459(15) 0.5787(9) 0.7817(6) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.74073 0.642657 0.801795 0.068 Uiso 1 1 calc R U . . .
H10B H 0.825056 0.577912 0.746725 0.068 Uiso 1 1 calc R U . . .
H10C H 0.771774 0.531545 0.816318 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4598(16) 0.5688(10) 0.8003(6) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.474693 0.526805 0.839114 0.075 Uiso 1 1 calc R U . . .
H11B H 0.361227 0.553873 0.77886 0.075 Uiso 1 1 calc R U . . .
H11C H 0.459637 0.635805 0.815062 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5174(15) 0.7399(7) 0.6881(6) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.462125 0.741643 0.731985 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6649(15) 0.7980(9) 0.6965(7) 0.049(4) Uani 1 1 d . . . . .
H13A H 0.712409 0.808353 0.652551 0.073 Uiso 1 1 calc R U . . .
H13B H 0.736487 0.76297 0.725465 0.073 Uiso 1 1 calc R U . . .
H13C H 0.640502 0.860055 0.716928 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4131(16) 0.7876(9) 0.6365(6) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.395649 0.854545 0.649214 0.067 Uiso 1 1 calc R U . . .
H14B H 0.314389 0.753719 0.634845 0.067 Uiso 1 1 calc R U . . .
H14C H 0.462028 0.78514 0.592287 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8923(17) 0.6372(9) 0.6206(6) 0.038(3) Uani 1 1 d . . . . .
C16 C 0.6870(14) 0.6760(10) 0.5372(7) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.8454(15) 0.5320(8) 0.5120(6) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.8930(17) 0.3053(10) 0.6998(8) 0.050(4) Uani 1 1 d . . . . .
F1 F 0.7809(11) 0.2530(6) 0.6743(6) 0.092(3) Uani 1 1 d . . . . .
F2 F 1.0145(10) 0.2511(5) 0.7067(4) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.8502(12) 0.3341(7) 0.7585(5) 0.084(3) Uani 1 1 d . . . . .
Mn1 Mn 0.72990(19) 0.57198(12) 0.58301(8) 0.0299(5) Uani 1 1 d . . . . .
O00A O 0.9120(12) 0.5135(7) 0.4653(5) 0.056(3) Uani 1 1 d . . . . .
O1 O 0.9961(10) 0.6820(6) 0.6377(4) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.6706(11) 0.7483(6) 0.5092(5) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.7815(9) 0.4497(5) 0.6404(4) 0.0326(18) Uani 1 1 d . . . . .
O4 O 0.9857(13) 0.3663(7) 0.5858(5) 0.068(3) Uani 1 1 d . . . . .
O5 O 1.0440(11) 0.4614(6) 0.6842(5) 0.059(3) Uani 1 1 d . . . . .
P1 P 0.5165(4) 0.4897(2) 0.53929(16) 0.0340(8) Uani 1 1 d . . . . .
P2 P 0.5562(4) 0.6123(2) 0.66861(16) 0.0307(7) Uani 1 1 d . . . . .
S1 S 0.9350(4) 0.4064(2) 0.64538(15) 0.0357(7) Uani 1 1 d . . . . .
C5 C 0.342(2) 0.4412(17) 0.4268(12) 0.075(3) Uani 0.78(2) 1 d . . P A 1
H5A H 0.251903 0.474607 0.444408 0.112 Uiso 0.78(2) 1 calc R U P A 1
H5B H 0.343739 0.375229 0.443671 0.112 Uiso 0.78(2) 1 calc R U P A 1
H5C H 0.338364 0.440468 0.377743 0.112 Uiso 0.78(2) 1 calc R U P A 1
C7 C 0.612(5) 0.308(2) 0.524(2) 0.075(3) Uani 0.66(2) 1 d . . P B 1
H7A H 0.574464 0.311636 0.477596 0.112 Uiso 0.66(2) 1 calc R U P B 1
H7B H 0.611989 0.240782 0.538511 0.112 Uiso 0.66(2) 1 calc R U P B 1
H7C H 0.716194 0.333708 0.526387 0.112 Uiso 0.66(2) 1 calc R U P B 1
C8 C 0.350(3) 0.3263(18) 0.5859(15) 0.075(3) Uani 0.66(2) 1 d . . P B 1
H8A H 0.298244 0.366522 0.619341 0.112 Uiso 0.66(2) 1 calc R U P B 1
H8B H 0.361514 0.261214 0.603583 0.112 Uiso 0.66(2) 1 calc R U P B 1
H8C H 0.287292 0.324286 0.544918 0.112 Uiso 0.66(2) 1 calc R U P B 1
C5P C 0.289(5) 0.510(6) 0.456(4) 0.075(3) Uani 0.22(2) 1 d D . P A 2
H5PA H 0.268768 0.563247 0.486272 0.112 Uiso 0.22(2) 1 calc R U P A 2
H5PB H 0.240834 0.451349 0.473617 0.112 Uiso 0.22(2) 1 calc R U P A 2
H5PC H 0.246416 0.52392 0.411554 0.112 Uiso 0.22(2) 1 calc R U P A 2
C7P C 0.589(9) 0.293(4) 0.535(4) 0.075(3) Uani 0.34(2) 1 d D . P B 2
H7PA H 0.62584 0.318101 0.49173 0.112 Uiso 0.34(2) 1 calc R U P B 2
H7PB H 0.52043 0.237935 0.526076 0.112 Uiso 0.34(2) 1 calc R U P B 2
H7PC H 0.67614 0.271699 0.561732 0.112 Uiso 0.34(2) 1 calc R U P B 2
C8P C 0.440(6) 0.343(4) 0.634(2) 0.075(3) Uani 0.34(2) 1 d D . P B 2
H8PA H 0.505992 0.333786 0.677534 0.112 Uiso 0.34(2) 1 d R U P B 2
H8PB H 0.381812 0.282756 0.629004 0.112 Uiso 0.34(2) 1 d R U P B 2
H8PC H 0.369832 0.393686 0.648674 0.112 Uiso 0.34(2) 1 d R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.447(19) . ?
C1 P2 1.840(12) . ?
C1 H1A 1.0078 . ?
C1 H1B 0.99 . ?
C2 P1 1.846(15) . ?
C2 H2A 0.9105 . ?
C2 H2B 0.9734 . ?
C3 C4 1.47(2) . ?
C3 C5 1.50(2) . ?
C3 C5P 1.73(4) . ?
C3 P1 1.817(18) . ?
C3 H3 1 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C6 C8P 1.43(4) . ?
C6 C7P 1.46(5) . ?
C6 C8 1.49(3) . ?
C6 C7 1.55(4) . ?
C6 P1 1.822(17) . ?
C6 H6 1.0134 . ?
C9 C11 1.514(16) . ?
C9 C10 1.539(17) . ?
C9 P2 1.854(11) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.525(16) . ?
C12 C13 1.527(17) . ?
C12 P2 1.853(11) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 O1 1.150(15) . ?
C15 Mn1 1.840(15) . ?
C16 O2 1.163(15) . ?
C16 Mn1 1.756(14) . ?
C17 O00A 1.125(14) . ?
C17 Mn1 1.825(13) . ?
C18 F3 1.293(17) . ?
C18 F2 1.306(15) . ?
C18 F1 1.320(16) . ?
C18 S1 1.817(14) . ?
Mn1 O3 2.103(7) . ?
Mn1 P2 2.348(4) . ?
Mn1 P1 2.350(4) . ?
O3 S1 1.468(8) . ?
O4 S1 1.385(10) . ?
O5 S1 1.445(9) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C5P H5PA 0.98 . ?
C5P H5PB 0.98 . ?
C5P H5PC 0.98 . ?
C7P H7PA 0.98 . ?
C7P H7PB 0.98 . ?
C7P H7PC 0.98 . ?
C8P H8PA 1.0473 . ?
C8P H8PB 0.98 . ?
C8P H8PC 0.9801 . ?

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
C2 C1 P2 111.2(9) . . ?
C2 C1 H1A 133.4 . . ?
P2 C1 H1A 99.1 . . ?
C2 C1 H1B 109.3 . . ?
P2 C1 H1B 109.3 . . ?
H1A C1 H1B 91.9 . . ?
C1 C2 P1 111.6(10) . . ?
C1 C2 H2A 96.6 . . ?
P1 C2 H2A 113.6 . . ?
C1 C2 H2B 97.9 . . ?
P1 C2 H2B 114.5 . . ?
H2A C2 H2B 119.3 . . ?
C4 C3 C5 111.9(16) . . ?
C4 C3 C5P 93(3) . . ?
C4 C3 P1 118.7(12) . . ?
C5 C3 P1 114.2(14) . . ?
C5P C3 P1 94(3) . . ?
C4 C3 H3 103.1 . . ?
C5 C3 H3 103.2 . . ?
C5P C3 H3 146.5 . . ?
P1 C3 H3 103.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8P C6 C7P 117(3) . . ?
C8 C6 C7 118(2) . . ?
C8P C6 P1 123(2) . . ?
C7P C6 P1 118(3) . . ?
C8 C6 P1 118.9(15) . . ?
C7 C6 P1 105.2(15) . . ?
C8P C6 H6 85.3 . . ?
C7P C6 H6 92.6 . . ?
C8 C6 H6 136.4 . . ?
C7 C6 H6 88.3 . . ?
P1 C6 H6 82.2 . . ?
C11 C9 C10 111.2(10) . . ?
C11 C9 P2 113.6(8) . . ?
C10 C9 P2 113.0(8) . . ?
C11 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
P2 C9 H9 106.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 110.0(10) . . ?
C14 C12 P2 112.7(8) . . ?
C13 C12 P2 112.4(8) . . ?
C14 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
P2 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Mn1 173.0(11) . . ?
O2 C16 Mn1 173.8(11) . . ?
O00A C17 Mn1 174.4(11) . . ?
F3 C18 F2 108.5(12) . . ?
F3 C18 F1 108.0(14) . . ?
F2 C18 F1 108.5(12) . . ?
F3 C18 S1 111.0(10) . . ?
F2 C18 S1 110.5(11) . . ?
F1 C18 S1 110.3(10) . . ?
C16 Mn1 C17 88.0(5) . . ?
C16 Mn1 C15 88.1(5) . . ?
C17 Mn1 C15 92.6(6) . . ?
C16 Mn1 O3 178.4(5) . . ?
C17 Mn1 O3 93.3(4) . . ?
C15 Mn1 O3 90.9(4) . . ?
C16 Mn1 P2 92.5(4) . . ?
C17 Mn1 P2 172.9(4) . . ?
C15 Mn1 P2 94.5(4) . . ?
O3 Mn1 P2 86.3(2) . . ?
C16 Mn1 P1 92.4(4) . . ?
C17 Mn1 P1 89.8(4) . . ?
C15 Mn1 P1 177.5(4) . . ?
O3 Mn1 P1 88.5(2) . . ?
P2 Mn1 P1 83.07(12) . . ?
S1 O3 Mn1 124.4(5) . . ?
C3 P1 C6 110.1(8) . . ?
C3 P1 C2 105.2(8) . . ?
C6 P1 C2 105.1(8) . . ?
C3 P1 Mn1 118.4(5) . . ?
C6 P1 Mn1 112.4(6) . . ?
C2 P1 Mn1 104.4(5) . . ?
C1 P2 C12 103.4(6) . . ?
C1 P2 C9 100.5(6) . . ?
C12 P2 C9 105.6(6) . . ?
C1 P2 Mn1 109.1(4) . . ?
C12 P2 Mn1 120.0(4) . . ?
C9 P2 Mn1 115.9(4) . . ?
O4 S1 O5 117.7(7) . . ?
O4 S1 O3 113.4(6) . . ?
O5 S1 O3 114.4(5) . . ?
O4 S1 C18 105.3(7) . . ?
O5 S1 C18 103.0(6) . . ?
O3 S1 C18 100.2(6) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C5P H5PA 109.5 . . ?
C3 C5P H5PB 109.5 . . ?
H5PA C5P H5PB 109.5 . . ?
C3 C5P H5PC 109.5 . . ?
H5PA C5P H5PC 109.5 . . ?
H5PB C5P H5PC 109.5 . . ?
C6 C7P H7PA 109.5 . . ?
C6 C7P H7PB 109.5 . . ?
H7PA C7P H7PB 109.5 . . ?
C6 C7P H7PC 109.5 . . ?
H7PA C7P H7PC 109.5 . . ?
H7PB C7P H7PC 109.5 . . ?
C6 C8P H8PA 123.3 . . ?
C6 C8P H8PB 108 . . ?
H8PA C8P H8PB 105.6 . . ?
C6 C8P H8PC 109.3 . . ?
H8PA C8P H8PC 100.5 . . ?
H8PB C8P H8PC 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
P2 C1 C2 P1 47.4(12) . . . . ?
C4 C3 P1 C6 -173.2(14) . . . . ?
C5 C3 P1 C6 51.4(16) . . . . ?
C5P C3 P1 C6 91(3) . . . . ?
C4 C3 P1 C2 74.1(14) . . . . ?
C5 C3 P1 C2 -61.3(16) . . . . ?
C5P C3 P1 C2 -21(3) . . . . ?
C4 C3 P1 Mn1 -42.0(16) . . . . ?
C5 C3 P1 Mn1 -177.4(12) . . . . ?
C5P C3 P1 Mn1 -137(3) . . . . ?
C8P C6 P1 C3 -144(3) . . . . ?
C7P C6 P1 C3 48(4) . . . . ?
C8 C6 P1 C3 -84.0(19) . . . . ?
C7 C6 P1 C3 50(2) . . . . ?
C8P C6 P1 C2 -31(3) . . . . ?
C7P C6 P1 C2 161(4) . . . . ?
C8 C6 P1 C2 29(2) . . . . ?
C7 C6 P1 C2 163(2) . . . . ?
C8P C6 P1 Mn1 81(3) . . . . ?
C7P C6 P1 Mn1 -87(4) . . . . ?
C8 C6 P1 Mn1 141.8(17) . . . . ?
C7 C6 P1 Mn1 -84(2) . . . . ?
C1 C2 P1 C3 -173.9(10) . . . . ?
C1 C2 P1 C6 69.9(12) . . . . ?
C1 C2 P1 Mn1 -48.5(10) . . . . ?
C2 C1 P2 C12 104.3(11) . . . . ?
C2 C1 P2 C9 -146.7(10) . . . . ?
C2 C1 P2 Mn1 -24.5(11) . . . . ?
C14 C12 P2 C1 -45.9(10) . . . . ?
C13 C12 P2 C1 -170.9(10) . . . . ?
C14 C12 P2 C9 -151.0(9) . . . . ?
C13 C12 P2 C9 84.0(10) . . . . ?
C14 C12 P2 Mn1 75.8(10) . . . . ?
C13 C12 P2 Mn1 -49.3(10) . . . . ?
C11 C9 P2 C1 -53.1(10) . . . . ?
C10 C9 P2 C1 179.0(9) . . . . ?
C11 C9 P2 C12 54.2(11) . . . . ?
C10 C9 P2 C12 -73.7(10) . . . . ?
C11 C9 P2 Mn1 -170.4(8) . . . . ?
C10 C9 P2 Mn1 61.7(9) . . . . ?
Mn1 O3 S1 O4 -67.0(8) . . . . ?
Mn1 O3 S1 O5 71.9(8) . . . . ?
Mn1 O3 S1 C18 -178.7(6) . . . . ?
F3 C18 S1 O4 177.3(10) . . . . ?
F2 C18 S1 O4 57.0(12) . . . . ?
F1 C18 S1 O4 -63.0(12) . . . . ?
F3 C18 S1 O5 53.4(12) . . . . ?
F2 C18 S1 O5 -66.9(12) . . . . ?
F1 C18 S1 O5 173.1(11) . . . . ?
F3 C18 S1 O3 -64.8(11) . . . . ?
F2 C18 S1 O3 174.9(10) . . . . ?
F1 C18 S1 O3 54.9(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A F2 0.98 2.62 3.192(15) 117.6 3_756 yes
C13 H13B F2 0.98 2.56 3.454(16) 151.8 3_756 yes
C14 H14C O2 0.98 2.51 3.430(16) 156.3 . yes
C7P^b H7PC^b F1 0.98 2.44 3.30(9) 146.4 . yes
C8P^b H8PA^b F1 1.05 2.64 3.32(6) 121.9 . yes
