# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_cmpd1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 F10 Mn O3 P4'
_chemical_formula_weight         912.43

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Ccmb

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

_cell_length_a                   18.2370(2)
_cell_length_b                   21.3400(3)
_cell_length_c                   19.5450(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7606.48(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43544
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    0.603
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53306
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3995
_reflns_number_gt                3378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

H1a attached to P1 located and freely refined.
F4 and F5 from the anion disordered over 2 positions. Fractional occupancy
fluorines refined with some ADP restraints to assist convergence.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0467P)²+21.6563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3995
_refine_ls_number_parameters     290
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.43131(3) 0.0000 0.25713(3) 0.02231(15) Uani 1 2 d S . .
P1 P 0.32956(6) 0.0000 0.32857(5) 0.0282(2) Uani 1 2 d S . .
P2 P 0.38300(4) 0.07286(3) 0.18042(3) 0.02154(16) Uani 1 1 d . . .
P3 P 0.2500 0.2500 0.0000 0.0374(3) Uani 1 2 d S . .
F1 F 0.51275(11) 0.06360(8) 0.08844(11) 0.0505(5) Uani 1 1 d . . .
F2 F 0.35791(10) 0.15530(8) 0.30267(9) 0.0420(4) Uani 1 1 d . . .
F3 F 0.22660(17) 0.31231(11) 0.03903(12) 0.0805(8) Uani 1 1 d . A .
F4 F 0.2121(4) 0.2150(3) 0.0609(3) 0.0885(17) Uani 0.50 1 d PU A 2
F5 F 0.1759(3) 0.2599(3) -0.0383(4) 0.0954(19) Uani 0.50 1 d PU A 2
F4A F 0.1765(3) 0.2133(3) 0.0123(4) 0.0911(18) Uani 0.50 1 d PU A 1
F5A F 0.2208(5) 0.2765(3) -0.0699(2) 0.0747(15) Uani 0.50 1 d PU A 1
O1 O 0.58082(18) 0.0000 0.19883(19) 0.0544(9) Uani 1 2 d S . .
O2 O 0.49388(11) 0.09836(9) 0.34659(11) 0.0370(5) Uani 1 1 d . . .
C1 C 0.5217(2) 0.0000 0.2151(2) 0.0340(9) Uani 1 2 d S . .
C2 C 0.46747(14) 0.06149(12) 0.31220(14) 0.0270(6) Uani 1 1 d . . .
C3 C 0.3517(2) 0.0000 0.4193(2) 0.0323(9) Uani 1 2 d S . .
C4 C 0.36132(18) 0.05655(15) 0.45400(16) 0.0394(7) Uani 1 1 d . . .
H4 H 0.3542 0.0952 0.4308 0.047 Uiso 1 1 calc R . .
C5 C 0.3810(2) 0.05612(18) 0.52178(17) 0.0486(9) Uani 1 1 d . . .
H5 H 0.3884 0.0946 0.5452 0.058 Uiso 1 1 calc R . .
C6 C 0.3902(3) 0.0000 0.5562(2) 0.0470(12) Uani 1 2 d S . .
H6 H 0.4027 0.0000 0.6034 0.056 Uiso 1 2 calc SR . .
C7 C 0.35750(14) 0.03264(11) 0.10166(13) 0.0230(5) Uani 1 1 d . . .
C8 C 0.34053(14) 0.06527(12) 0.04191(14) 0.0270(6) Uani 1 1 d . . .
H8 H 0.3399 0.1098 0.0419 0.032 Uiso 1 1 calc R . .
C9 C 0.32461(15) 0.03258(13) -0.01715(14) 0.0296(6) Uani 1 1 d . . .
H9 H 0.3136 0.0547 -0.0581 0.036 Uiso 1 1 calc R . .
C10 C 0.44206(14) 0.13645(12) 0.14993(14) 0.0248(5) Uani 1 1 d . . .
C11 C 0.43113(18) 0.19895(13) 0.16675(19) 0.0431(8) Uani 1 1 d . . .
H11 H 0.3905 0.2105 0.1944 0.052 Uiso 1 1 calc R . .
C12 C 0.4791(2) 0.24455(15) 0.1434(2) 0.0594(11) Uani 1 1 d . . .
H12 H 0.4718 0.2869 0.1566 0.071 Uiso 1 1 calc R . .
C13 C 0.53675(18) 0.22990(15) 0.10164(19) 0.0448(8) Uani 1 1 d . . .
H13 H 0.5684 0.2619 0.0853 0.054 Uiso 1 1 calc R . .
C14 C 0.54855(16) 0.16835(14) 0.08348(16) 0.0357(7) Uani 1 1 d . . .
H14 H 0.5885 0.1572 0.0548 0.043 Uiso 1 1 calc R . .
C15 C 0.50137(15) 0.12363(12) 0.10777(15) 0.0299(6) Uani 1 1 d . . .
C16 C 0.29834(14) 0.11246(12) 0.20664(13) 0.0242(5) Uani 1 1 d . . .
C17 C 0.23269(15) 0.10483(14) 0.17172(15) 0.0329(6) Uani 1 1 d . . .
H17 H 0.2317 0.0808 0.1308 0.039 Uiso 1 1 calc R . .
C18 C 0.16848(17) 0.13180(16) 0.19566(17) 0.0422(8) Uani 1 1 d . . .
H18 H 0.1242 0.1261 0.1708 0.051 Uiso 1 1 calc R . .
C19 C 0.16777(17) 0.16648(15) 0.25460(17) 0.0415(7) Uani 1 1 d . . .
H19 H 0.1232 0.1843 0.2705 0.050 Uiso 1 1 calc R . .
C20 C 0.23204(17) 0.17560(14) 0.29105(16) 0.0366(7) Uani 1 1 d . . .
H20 H 0.2327 0.1997 0.3319 0.044 Uiso 1 1 calc R . .
C21 C 0.29492(15) 0.14841(13) 0.26591(14) 0.0297(6) Uani 1 1 d . . .
H1A H 0.2816(17) 0.0447(15) 0.3214(15) 0.040(9) Uiso 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 C2 1.821(3) . ?
Mn1 C2 1.821(3) 12 ?
Mn1 C1 1.841(4) . ?
Mn1 P1 2.3223(12) . ?
Mn1 P2 2.3327(8) 12 ?
Mn1 P2 2.3327(8) . ?
P1 C3 1.820(4) . ?
P1 H1A 1.30(3) . ?
P2 C7 1.823(3) . ?
P2 C10 1.832(3) . ?
P2 C16 1.833(3) . ?
P3 F5 1.558(5) . ?
P3 F5 1.558(5) 13 ?
P3 F4 1.566(5) 13 ?
P3 F4 1.566(5) . ?
P3 F4A 1.570(5) . ?
P3 F4A 1.570(5) 13 ?
P3 F5A 1.571(4) 13 ?
P3 F5A 1.571(4) . ?
P3 F3 1.591(2) 13 ?
P3 F3 1.591(2) . ?
F1 C15 1.352(3) . ?
F2 C21 1.363(3) . ?
O1 C1 1.125(5) . ?
O2 C2 1.141(3) . ?
C3 C4 1.395(4) 12 ?
C3 C4 1.395(4) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C5 1.384(4) 12 ?
C6 H6 0.9500 . ?
C7 C7 1.393(5) 12 ?
C7 C8 1.394(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C9 1.390(6) 12 ?
C9 H9 0.9500 . ?
C10 C15 1.387(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C21 1.391(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?

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 Mn1 C2 92.22(17) . 12 ?
C2 Mn1 C1 86.52(13) . . ?
C2 Mn1 C1 86.52(13) 12 . ?
C2 Mn1 P1 86.21(9) . . ?
C2 Mn1 P1 86.22(9) 12 . ?
C1 Mn1 P1 169.51(14) . . ?
C2 Mn1 P2 175.63(9) . 12 ?
C2 Mn1 P2 92.08(8) 12 12 ?
C1 Mn1 P2 92.95(10) . 12 ?
P1 Mn1 P2 94.86(3) . 12 ?
C2 Mn1 P2 92.08(8) . . ?
C2 Mn1 P2 175.63(9) 12 . ?
C1 Mn1 P2 92.95(10) . . ?
P1 Mn1 P2 94.86(3) . . ?
P2 Mn1 P2 83.61(4) 12 . ?
C3 P1 Mn1 114.12(14) . . ?
C3 P1 H1A 104.7(13) . . ?
Mn1 P1 H1A 118.2(14) . . ?
C7 P2 C10 102.95(12) . . ?
C7 P2 C16 103.78(12) . . ?
C10 P2 C16 104.16(12) . . ?
C7 P2 Mn1 108.98(8) . . ?
C10 P2 Mn1 118.74(9) . . ?
C16 P2 Mn1 116.46(9) . . ?
F5 P3 F5 180.0(2) . 13 ?
F5 P3 F4 87.3(4) . 13 ?
F5 P3 F4 92.7(4) 13 13 ?
F5 P3 F4 92.7(4) . . ?
F5 P3 F4 87.3(4) 13 . ?
F4 P3 F4 180.0(4) 13 . ?
F5 P3 F4A 53.2(4) . . ?
F5 P3 F4A 126.8(4) 13 . ?
F4 P3 F4A 136.9(3) 13 . ?
F4 P3 F4A 43.1(3) . . ?
F5 P3 F4A 126.8(4) . 13 ?
F5 P3 F4A 53.2(4) 13 13 ?
F4 P3 F4A 43.1(3) 13 13 ?
F4 P3 F4A 136.9(3) . 13 ?
F4A P3 F4A 179.999(1) . 13 ?
F5 P3 F5A 139.4(3) . 13 ?
F5 P3 F5A 40.6(3) 13 13 ?
F4 P3 F5A 133.1(3) 13 13 ?
F4 P3 F5A 46.9(3) . 13 ?
F4A P3 F5A 88.6(4) . 13 ?
F4A P3 F5A 91.4(4) 13 13 ?
F5 P3 F5A 40.6(3) . . ?
F5 P3 F5A 139.4(3) 13 . ?
F4 P3 F5A 46.9(3) 13 . ?
F4 P3 F5A 133.1(3) . . ?
F4A P3 F5A 91.4(4) . . ?
F4A P3 F5A 88.6(4) 13 . ?
F5A P3 F5A 179.997(1) 13 . ?
F5 P3 F3 96.6(3) . 13 ?
F5 P3 F3 83.4(3) 13 13 ?
F4 P3 F3 85.2(2) 13 13 ?
F4 P3 F3 94.8(2) . 13 ?
F4A P3 F3 83.4(2) . 13 ?
F4A P3 F3 96.6(2) 13 13 ?
F5A P3 F3 91.4(2) 13 13 ?
F5A P3 F3 88.6(2) . 13 ?
F5 P3 F3 83.4(3) . . ?
F5 P3 F3 96.6(3) 13 . ?
F4 P3 F3 94.8(2) 13 . ?
F4 P3 F3 85.2(2) . . ?
F4A P3 F3 96.6(2) . . ?
F4A P3 F3 83.4(2) 13 . ?
F5A P3 F3 88.6(2) 13 . ?
F5A P3 F3 91.4(2) . . ?
F3 P3 F3 180.0(2) 13 . ?
O1 C1 Mn1 170.0(4) . . ?
O2 C2 Mn1 176.1(2) . . ?
C4 C3 C4 119.8(4) 12 . ?
C4 C3 P1 120.1(2) 12 . ?
C4 C3 P1 120.1(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C5 119.9(4) . 12 ?
C5 C6 H6 120.1 . . ?
C5 C6 H6 120.1 12 . ?
C7 C7 C8 119.96(15) 12 . ?
C7 C7 P2 118.09(8) 12 . ?
C8 C7 P2 121.92(19) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C9 120.38(16) . 12 ?
C8 C9 H9 119.8 . . ?
C9 C9 H9 119.8 12 . ?
C15 C10 C11 116.2(2) . . ?
C15 C10 P2 120.37(19) . . ?
C11 C10 P2 123.4(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
F1 C15 C14 117.8(2) . . ?
F1 C15 C10 118.2(2) . . ?
C14 C15 C10 123.9(3) . . ?
C17 C16 C21 115.8(2) . . ?
C17 C16 P2 122.3(2) . . ?
C21 C16 P2 121.7(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
F2 C21 C20 118.0(2) . . ?
F2 C21 C16 117.4(2) . . ?
C20 C21 C16 124.6(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
C2 Mn1 P1 C3 -46.24(8) . . . . ?
C2 Mn1 P1 C3 46.24(8) 12 . . . ?
C1 Mn1 P1 C3 0.0 . . . . ?
P2 Mn1 P1 C3 138.012(18) 12 . . . ?
P2 Mn1 P1 C3 -138.012(18) . . . . ?
C2 Mn1 P2 C7 166.57(12) . . . . ?
C1 Mn1 P2 C7 79.95(13) . . . . ?
P1 Mn1 P2 C7 -107.06(9) . . . . ?
P2 Mn1 P2 C7 -12.70(9) 12 . . . ?
C2 Mn1 P2 C10 49.26(13) . . . . ?
C1 Mn1 P2 C10 -37.37(13) . . . . ?
P1 Mn1 P2 C10 135.63(10) . . . . ?
P2 Mn1 P2 C10 -130.01(10) 12 . . . ?
C2 Mn1 P2 C16 -76.52(13) . . . . ?
C1 Mn1 P2 C16 -163.14(13) . . . . ?
P1 Mn1 P2 C16 9.86(10) . . . . ?
P2 Mn1 P2 C16 104.22(10) 12 . . . ?
C2 Mn1 C1 O1 46.22(8) . . . . ?
C2 Mn1 C1 O1 -46.22(8) 12 . . . ?
P1 Mn1 C1 O1 0.000(2) . . . . ?
P2 Mn1 C1 O1 -138.129(19) 12 . . . ?
P2 Mn1 C1 O1 138.129(19) . . . . ?
C1 Mn1 C2 O2 -36(4) . . . . ?
Mn1 P1 C3 C4 -89.1(3) . . . 12 ?
Mn1 P1 C3 C4 89.1(3) . . . . ?
C4 C3 C4 C5 0.8(6) 12 . . . ?
P1 C3 C4 C5 -177.3(3) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C5 1.4(7) . . . 12 ?
C10 P2 C7 C7 137.62(9) . . . 12 ?
C16 P2 C7 C7 -114.02(9) . . . 12 ?
Mn1 P2 C7 C7 10.70(8) . . . 12 ?
C10 P2 C7 C8 -40.4(2) . . . . ?
C16 P2 C7 C8 68.0(2) . . . . ?
Mn1 P2 C7 C8 -167.29(19) . . . . ?
C7 C7 C8 C9 -0.7(3) 12 . . . ?
P2 C7 C8 C9 177.2(2) . . . . ?
C7 C8 C9 C9 0.7(3) . . . 12 ?
C7 P2 C10 C15 -52.8(3) . . . . ?
C16 P2 C10 C15 -160.8(2) . . . . ?
Mn1 P2 C10 C15 67.7(2) . . . . ?
C7 P2 C10 C11 127.2(3) . . . . ?
C16 P2 C10 C11 19.2(3) . . . . ?
Mn1 P2 C10 C11 -112.3(3) . . . . ?
C15 C10 C11 C12 -1.7(5) . . . . ?
P2 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 F1 178.7(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C11 C10 C15 F1 -178.0(3) . . . . ?
P2 C10 C15 F1 2.0(4) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
P2 C10 C15 C14 -179.2(2) . . . . ?
C7 P2 C16 C17 4.3(3) . . . . ?
C10 P2 C16 C17 111.7(2) . . . . ?
Mn1 P2 C16 C17 -115.5(2) . . . . ?
C7 P2 C16 C21 179.4(2) . . . . ?
C10 P2 C16 C21 -73.1(2) . . . . ?
Mn1 P2 C16 C21 59.7(2) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
P2 C16 C17 C18 175.3(2) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 F2 -177.8(3) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 F2 178.0(2) . . . . ?
P2 C16 C21 F2 2.6(4) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
P2 C16 C21 C20 -175.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 1015283'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H31 F8 Mn N2 O3 P3 Sb'
_chemical_formula_weight         1045.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0240(2)
_cell_length_b                   15.6510(3)
_cell_length_c                   15.9190(4)
_cell_angle_alpha                75.148(1)
_cell_angle_beta                 80.143(1)
_cell_angle_gamma                77.280(1)
_cell_volume                     2104.11(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21272
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32820
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8594
_reflns_number_gt                6235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The two F atoms of the fluorophenyl groups in 3 are refined and 
distributed in five ortho positions of three phenyls with disordered 
model of approximate occupancy factor of 0.65:0.57:0.12:0.44:0.22 
for F1, F2A, F2B, F3A and F3B respectively. These fractional occupancy
fluorines were refined with some ADP restraints to assist convergence. 
It was also noted that the  asymmetric unit in 3 contained 
two molecules of acetonitrile.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0597P)²+7.4183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8594
_refine_ls_number_parameters     579
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.18220(5) -0.32335(3) 0.35726(3) 0.03105(15) Uani 1 1 d . . .
Mn1 Mn 0.64026(8) 0.17829(5) 0.19747(5) 0.01305(19) Uani 1 1 d . . .
P1 P 0.87332(15) 0.21423(9) 0.14633(9) 0.0137(3) Uani 1 1 d . . .
P2 P 0.68607(15) 0.20012(9) 0.32479(9) 0.0140(3) Uani 1 1 d . . .
P3 P 0.77566(15) 0.03876(9) 0.24379(9) 0.0148(3) Uani 1 1 d . . .
F1 F 0.9435(6) 0.1758(3) -0.0345(3) 0.0226(11) Uani 0.65 1 d P . .
F4 F 1.2454(4) -0.2597(3) 0.2485(3) 0.0409(9) Uani 1 1 d . . .
F5 F 1.1892(5) -0.2280(3) 0.4038(3) 0.0459(10) Uani 1 1 d . . .
F6 F 1.1178(6) -0.3860(3) 0.4657(3) 0.0628(13) Uani 1 1 d . . .
F7 F 1.1683(4) -0.4161(3) 0.3116(2) 0.0395(9) Uani 1 1 d . . .
F8 F 1.3813(5) -0.3690(3) 0.3738(3) 0.0603(13) Uani 1 1 d . . .
F9 F 0.9832(4) -0.2723(3) 0.3384(3) 0.0507(11) Uani 1 1 d . . .
F2A F 0.4333(7) 0.1379(4) 0.4613(5) 0.0406(17) Uani 0.57 1 d P A 1
F3A F 0.5362(8) -0.0592(5) 0.3602(5) 0.0274(17) Uani 0.44 1 d P B 3
F2B F 0.593(3) 0.4026(16) 0.2989(12) 0.032(7) Uani 0.12 1 d PDU . .
F3B F 0.8186(15) -0.0438(9) 0.0895(9) 0.020(3) Uani 0.22 1 d PU B 4
O1 O 0.3446(5) 0.1220(3) 0.2806(3) 0.0312(10) Uani 1 1 d . . .
O2 O 0.6110(5) 0.1367(3) 0.0296(3) 0.0334(10) Uani 1 1 d . . .
O3 O 0.4878(5) 0.3698(3) 0.1450(3) 0.0304(10) Uani 1 1 d . . .
N1 N 0.7412(7) 0.4996(4) 0.2053(4) 0.0482(16) Uani 1 1 d . . .
N2 N 0.6948(7) 0.6884(4) 0.0024(4) 0.0420(14) Uani 1 1 d . . .
C1 C 0.4587(6) 0.1429(4) 0.2492(4) 0.0197(12) Uani 1 1 d . . .
C2 C 0.6226(6) 0.1532(4) 0.0938(4) 0.0205(12) Uani 1 1 d . . .
C3 C 0.5476(6) 0.2957(4) 0.1652(3) 0.0174(11) Uani 1 1 d . . .
C4 C 0.8995(6) 0.2921(4) 0.0409(3) 0.0159(11) Uani 1 1 d . . .
C5 C 0.9320(6) 0.2626(4) -0.0369(4) 0.0203(12) Uani 1 1 d . . .
C6 C 0.9442(6) 0.3216(4) -0.1170(4) 0.0263(13) Uani 1 1 d . . .
H6 H 0.9692 0.3001 -0.1692 0.032 Uiso 1 1 calc R . .
C7 C 0.9197(7) 0.4125(4) -0.1208(4) 0.0292(14) Uani 1 1 d . . .
H7 H 0.9277 0.4538 -0.1760 0.035 Uiso 1 1 calc R . .
C8 C 0.8838(7) 0.4440(4) -0.0452(4) 0.0254(13) Uani 1 1 d . . .
H8 H 0.8661 0.5068 -0.0483 0.030 Uiso 1 1 calc R . .
C9 C 0.8735(6) 0.3838(4) 0.0354(4) 0.0205(12) Uani 1 1 d . . .
H9 H 0.8483 0.4057 0.0874 0.025 Uiso 1 1 calc R . .
C10 C 0.9351(6) 0.2636(3) 0.2232(3) 0.0168(11) Uani 1 1 d . . .
C11 C 1.0664(6) 0.3032(4) 0.2046(4) 0.0203(12) Uani 1 1 d . . .
H11 H 1.1271 0.3065 0.1493 0.024 Uiso 1 1 calc R . .
C12 C 1.1054(6) 0.3371(4) 0.2682(4) 0.0216(12) Uani 1 1 d . . .
H12 H 1.1931 0.3645 0.2561 0.026 Uiso 1 1 calc R . .
C13 C 1.0181(6) 0.3317(4) 0.3494(4) 0.0224(12) Uani 1 1 d . . .
H13 H 1.0466 0.3557 0.3921 0.027 Uiso 1 1 calc R . .
C14 C 0.8905(6) 0.2918(4) 0.3691(3) 0.0176(11) Uani 1 1 d . . .
H14 H 0.8323 0.2877 0.4252 0.021 Uiso 1 1 calc R . .
C15 C 0.8472(6) 0.2573(3) 0.3054(3) 0.0154(11) Uani 1 1 d . . .
C16 C 0.5351(6) 0.2636(4) 0.3875(3) 0.0176(11) Uani 1 1 d . A .
C17 C 0.5181(7) 0.3568(4) 0.3680(4) 0.0322(15) Uani 1 1 d D . .
C18 C 0.3960(8) 0.4073(4) 0.4116(5) 0.0401(17) Uani 1 1 d . . .
H18 H 0.3842 0.4710 0.3984 0.048 Uiso 1 1 calc R . .
C19 C 0.2937(7) 0.3654(5) 0.4730(4) 0.0324(16) Uani 1 1 d . . .
H19 H 0.2114 0.4004 0.5023 0.039 Uiso 1 1 calc R . .
C20 C 0.3079(7) 0.2735(4) 0.4930(4) 0.0294(14) Uani 1 1 d . A .
H20 H 0.2365 0.2446 0.5356 0.035 Uiso 1 1 calc R . .
C21 C 0.4289(6) 0.2240(4) 0.4495(4) 0.0231(13) Uani 1 1 d . . .
C22 C 0.7500(6) 0.0924(3) 0.3980(3) 0.0162(11) Uani 1 1 d . . .
C23 C 0.7592(6) 0.0823(4) 0.4871(4) 0.0206(12) Uani 1 1 d . . .
H23 H 0.7291 0.1326 0.5134 0.025 Uiso 1 1 calc R . .
C24 C 0.8128(6) -0.0018(4) 0.5360(4) 0.0261(13) Uani 1 1 d . . .
H24 H 0.8166 -0.0096 0.5968 0.031 Uiso 1 1 calc R . .
C25 C 0.8612(6) -0.0753(4) 0.4982(4) 0.0248(13) Uani 1 1 d . . .
H25 H 0.8982 -0.1328 0.5330 0.030 Uiso 1 1 calc R . .
C26 C 0.8556(6) -0.0651(4) 0.4101(4) 0.0224(12) Uani 1 1 d . . .
H26 H 0.8918 -0.1150 0.3837 0.027 Uiso 1 1 calc R . .
C27 C 0.7966(6) 0.0187(3) 0.3598(3) 0.0153(11) Uani 1 1 d . . .
C28 C 0.7069(6) -0.0583(3) 0.2325(3) 0.0163(11) Uani 1 1 d . B .
C29 C 0.6023(6) -0.0977(4) 0.2961(4) 0.0256(13) Uani 1 1 d . . .
C30 C 0.5435(7) -0.1694(4) 0.2875(4) 0.0300(14) Uani 1 1 d . B .
H30 H 0.4724 -0.1959 0.3323 0.036 Uiso 1 1 calc R . .
C31 C 0.5910(7) -0.2012(4) 0.2118(4) 0.0302(14) Uani 1 1 d . . .
H31 H 0.5535 -0.2511 0.2053 0.036 Uiso 1 1 calc R B .
C32 C 0.6911(7) -0.1620(4) 0.1463(4) 0.0301(14) Uani 1 1 d . B .
H32 H 0.7199 -0.1835 0.0941 0.036 Uiso 1 1 calc R . .
C33 C 0.7509(7) -0.0906(4) 0.1559(4) 0.0269(13) Uani 1 1 d . . .
C34 C 0.9724(6) 0.0313(4) 0.1886(4) 0.0176(11) Uani 1 1 d . . .
C35 C 1.0767(6) -0.0502(4) 0.1933(4) 0.0228(12) Uani 1 1 d . . .
H35 H 1.0468 -0.1054 0.2243 0.027 Uiso 1 1 calc R . .
C36 C 1.2238(6) -0.0486(4) 0.1518(4) 0.0268(14) Uani 1 1 d . . .
H36 H 1.2948 -0.1035 0.1536 0.032 Uiso 1 1 calc R . .
C37 C 1.2694(6) 0.0310(4) 0.1079(4) 0.0251(13) Uani 1 1 d . . .
H37 H 1.3715 0.0304 0.0802 0.030 Uiso 1 1 calc R . .
C38 C 1.1678(6) 0.1123(4) 0.1038(4) 0.0209(12) Uani 1 1 d . . .
H38 H 1.2000 0.1672 0.0741 0.025 Uiso 1 1 calc R . .
C39 C 1.0171(6) 0.1122(4) 0.1441(3) 0.0178(11) Uani 1 1 d . . .
C40 C 0.7550(7) 0.5278(5) 0.2618(5) 0.0354(16) Uani 1 1 d . . .
C41 C 0.7678(9) 0.5612(6) 0.3359(6) 0.054(2) Uani 1 1 d . . .
H41A H 0.6654 0.5845 0.3623 0.081 Uiso 1 1 calc R . .
H41B H 0.8274 0.6096 0.3167 0.081 Uiso 1 1 calc R . .
H41C H 0.8195 0.5123 0.3792 0.081 Uiso 1 1 calc R . .
C42 C 0.5992(7) 0.6544(4) 0.0393(4) 0.0302(14) Uani 1 1 d . . .
C43 C 0.4711(8) 0.6124(6) 0.0871(5) 0.052(2) Uani 1 1 d . . .
H43A H 0.4065 0.6513 0.1237 0.078 Uiso 1 1 calc R . .
H43B H 0.5101 0.5540 0.1243 0.078 Uiso 1 1 calc R . .
H43C H 0.4106 0.6035 0.0455 0.078 Uiso 1 1 calc R . .


_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
Sb1 F7 1.818(4) . ?
Sb1 F8 1.818(4) . ?
Sb1 F6 1.821(4) . ?
Sb1 F4 1.828(4) . ?
Sb1 F9 1.840(4) . ?
Sb1 F5 1.845(4) . ?
Mn1 C3 1.824(6) . ?
Mn1 C2 1.832(6) . ?
Mn1 C1 1.837(6) . ?
Mn1 P2 2.2582(15) . ?
Mn1 P1 2.2588(15) . ?
Mn1 P3 2.2614(15) . ?
P1 C4 1.817(5) . ?
P1 C10 1.820(5) . ?
P1 C39 1.827(5) . ?
P2 C16 1.813(5) . ?
P2 C15 1.814(5) . ?
P2 C22 1.824(5) . ?
P3 C28 1.821(5) . ?
P3 C27 1.828(5) . ?
P3 C34 1.834(5) . ?
F1 C5 1.330(7) . ?
F2A C21 1.305(8) . ?
F3A C29 1.307(9) . ?
F2B C17 1.316(5) . ?
F3B C33 1.267(15) . ?
O1 C1 1.143(7) . ?
O2 C2 1.143(7) . ?
O3 C3 1.154(6) . ?
N1 C40 1.134(9) . ?
N2 C42 1.114(8) . ?
C4 C9 1.384(7) . ?
C4 C5 1.394(7) . ?
C5 C6 1.373(8) . ?
C6 C7 1.378(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.401(7) . ?
C10 C11 1.409(7) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(7) . ?
C14 H14 0.9500 . ?
C16 C21 1.379(8) . ?
C16 C17 1.389(8) . ?
C17 C18 1.398(9) . ?
C18 C19 1.367(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(8) . ?
C20 H20 0.9500 . ?
C22 C27 1.392(7) . ?
C22 C23 1.402(7) . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(8) . ?
C26 H26 0.9500 . ?
C28 C29 1.381(8) . ?
C28 C33 1.401(8) . ?
C29 C30 1.387(8) . ?
C30 C31 1.386(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(8) . ?
C32 H32 0.9500 . ?
C34 C39 1.390(8) . ?
C34 C35 1.402(7) . ?
C35 C36 1.379(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(7) . ?
C38 H38 0.9500 . ?
C40 C41 1.438(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.458(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
F7 Sb1 F8 92.21(18) . . ?
F7 Sb1 F6 89.45(18) . . ?
F8 Sb1 F6 91.1(2) . . ?
F7 Sb1 F4 90.77(17) . . ?
F8 Sb1 F4 89.3(2) . . ?
F6 Sb1 F4 179.5(2) . . ?
F7 Sb1 F9 89.50(17) . . ?
F8 Sb1 F9 177.5(2) . . ?
F6 Sb1 F9 90.8(2) . . ?
F4 Sb1 F9 88.82(19) . . ?
F7 Sb1 F5 178.07(17) . . ?
F8 Sb1 F5 89.68(19) . . ?
F6 Sb1 F5 90.10(19) . . ?
F4 Sb1 F5 89.66(18) . . ?
F9 Sb1 F5 88.62(18) . . ?
C3 Mn1 C2 93.6(2) . . ?
C3 Mn1 C1 92.5(2) . . ?
C2 Mn1 C1 92.2(2) . . ?
C3 Mn1 P2 90.98(17) . . ?
C2 Mn1 P2 174.10(17) . . ?
C1 Mn1 P2 91.32(18) . . ?
C3 Mn1 P1 91.18(17) . . ?
C2 Mn1 P1 91.96(18) . . ?
C1 Mn1 P1 174.26(18) . . ?
P2 Mn1 P1 84.22(5) . . ?
C3 Mn1 P3 173.17(17) . . ?
C2 Mn1 P3 91.36(17) . . ?
C1 Mn1 P3 92.00(17) . . ?
P2 Mn1 P3 83.79(5) . . ?
P1 Mn1 P3 83.95(5) . . ?
C4 P1 C10 104.9(2) . . ?
C4 P1 C39 107.8(2) . . ?
C10 P1 C39 103.4(2) . . ?
C4 P1 Mn1 119.31(17) . . ?
C10 P1 Mn1 110.13(18) . . ?
C39 P1 Mn1 110.05(18) . . ?
C16 P2 C15 105.5(2) . . ?
C16 P2 C22 107.1(3) . . ?
C15 P2 C22 103.9(2) . . ?
C16 P2 Mn1 119.07(18) . . ?
C15 P2 Mn1 109.89(18) . . ?
C22 P2 Mn1 110.24(18) . . ?
C28 P3 C27 105.7(2) . . ?
C28 P3 C34 106.7(2) . . ?
C27 P3 C34 104.3(2) . . ?
C28 P3 Mn1 119.26(17) . . ?
C27 P3 Mn1 110.11(17) . . ?
C34 P3 Mn1 109.75(18) . . ?
O1 C1 Mn1 178.9(5) . . ?
O2 C2 Mn1 179.2(5) . . ?
O3 C3 Mn1 179.4(5) . . ?
C9 C4 C5 118.0(5) . . ?
C9 C4 P1 120.4(4) . . ?
C5 C4 P1 121.3(4) . . ?
F1 C5 C6 118.6(5) . . ?
F1 C5 C4 119.7(5) . . ?
C6 C5 C4 121.6(5) . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 120.7(5) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C15 C10 C11 120.5(5) . . ?
C15 C10 P1 116.2(4) . . ?
C11 C10 P1 123.3(4) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 119.4(5) . . ?
C10 C15 P2 117.1(4) . . ?
C14 C15 P2 123.5(4) . . ?
C21 C16 C17 118.3(5) . . ?
C21 C16 P2 122.6(4) . . ?
C17 C16 P2 118.9(4) . . ?
F2B C17 C16 123.2(13) . . ?
F2B C17 C18 115.8(13) . . ?
C16 C17 C18 119.7(6) . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.4(6) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
F2A C21 C16 118.9(5) . . ?
F2A C21 C20 118.4(6) . . ?
C16 C21 C20 122.4(6) . . ?
C27 C22 C23 120.2(5) . . ?
C27 C22 P2 116.1(4) . . ?
C23 C22 P2 123.6(4) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 119.8(5) . . ?
C22 C27 P3 116.7(4) . . ?
C26 C27 P3 123.6(4) . . ?
C29 C28 C33 118.4(5) . . ?
C29 C28 P3 121.0(4) . . ?
C33 C28 P3 120.5(4) . . ?
F3A C29 C28 120.2(6) . . ?
F3A C29 C30 116.7(6) . . ?
C28 C29 C30 122.2(6) . . ?
C31 C30 C29 118.4(6) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
F3B C33 C32 119.4(8) . . ?
F3B C33 C28 119.2(8) . . ?
C32 C33 C28 119.8(6) . . ?
C39 C34 C35 120.5(5) . . ?
C39 C34 P3 116.4(4) . . ?
C35 C34 P3 122.9(4) . . ?
C36 C35 C34 118.7(5) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.1(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 119.8(5) . . ?
C34 C39 P1 116.5(4) . . ?
C38 C39 P1 123.7(4) . . ?
N1 C40 C41 177.5(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 178.4(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
C3 Mn1 P1 C4 -44.0(3) . . . . ?
C2 Mn1 P1 C4 49.6(3) . . . . ?
C1 Mn1 P1 C4 -173.9(17) . . . . ?
P2 Mn1 P1 C4 -134.9(2) . . . . ?
P3 Mn1 P1 C4 140.8(2) . . . . ?
C3 Mn1 P1 C10 77.3(2) . . . . ?
C2 Mn1 P1 C10 171.0(2) . . . . ?
C1 Mn1 P1 C10 -52.6(17) . . . . ?
P2 Mn1 P1 C10 -13.52(18) . . . . ?
P3 Mn1 P1 C10 -97.85(18) . . . . ?
C3 Mn1 P1 C39 -169.3(2) . . . . ?
C2 Mn1 P1 C39 -75.7(2) . . . . ?
C1 Mn1 P1 C39 60.7(17) . . . . ?
P2 Mn1 P1 C39 99.81(19) . . . . ?
P3 Mn1 P1 C39 15.47(19) . . . . ?
C3 Mn1 P2 C16 44.5(3) . . . . ?
C2 Mn1 P2 C16 -174.7(18) . . . . ?
C1 Mn1 P2 C16 -48.1(3) . . . . ?
P1 Mn1 P2 C16 135.5(2) . . . . ?
P3 Mn1 P2 C16 -139.9(2) . . . . ?
C3 Mn1 P2 C15 -77.3(2) . . . . ?
C2 Mn1 P2 C15 63.6(18) . . . . ?
C1 Mn1 P2 C15 -169.8(2) . . . . ?
P1 Mn1 P2 C15 13.80(18) . . . . ?
P3 Mn1 P2 C15 98.32(18) . . . . ?
C3 Mn1 P2 C22 168.8(2) . . . . ?
C2 Mn1 P2 C22 -50.4(18) . . . . ?
C1 Mn1 P2 C22 76.3(2) . . . . ?
P1 Mn1 P2 C22 -100.14(18) . . . . ?
P3 Mn1 P2 C22 -15.62(18) . . . . ?
C3 Mn1 P3 C28 176.3(15) . . . . ?
C2 Mn1 P3 C28 -47.1(3) . . . . ?
C1 Mn1 P3 C28 45.1(3) . . . . ?
P2 Mn1 P3 C28 136.2(2) . . . . ?
P1 Mn1 P3 C28 -138.9(2) . . . . ?
C3 Mn1 P3 C27 54.0(15) . . . . ?
C2 Mn1 P3 C27 -169.4(2) . . . . ?
C1 Mn1 P3 C27 -77.2(2) . . . . ?
P2 Mn1 P3 C27 13.91(18) . . . . ?
P1 Mn1 P3 C27 98.73(18) . . . . ?
C3 Mn1 P3 C34 -60.3(15) . . . . ?
C2 Mn1 P3 C34 76.3(3) . . . . ?
C1 Mn1 P3 C34 168.5(3) . . . . ?
P2 Mn1 P3 C34 -100.37(19) . . . . ?
P1 Mn1 P3 C34 -15.55(19) . . . . ?
C3 Mn1 C1 O1 26(29) . . . . ?
C2 Mn1 C1 O1 -67(29) . . . . ?
P2 Mn1 C1 O1 117(29) . . . . ?
P1 Mn1 C1 O1 156(27) . . . . ?
P3 Mn1 C1 O1 -159(29) . . . . ?
C3 Mn1 C2 O2 -131(42) . . . . ?
C1 Mn1 C2 O2 -39(42) . . . . ?
P2 Mn1 C2 O2 88(42) . . . . ?
P1 Mn1 C2 O2 137(42) . . . . ?
P3 Mn1 C2 O2 53(42) . . . . ?
C2 Mn1 C3 O3 80(42) . . . . ?
C1 Mn1 C3 O3 -12(42) . . . . ?
P2 Mn1 C3 O3 -103(42) . . . . ?
P1 Mn1 C3 O3 172(100) . . . . ?
P3 Mn1 C3 O3 -143(42) . . . . ?
C10 P1 C4 C9 -35.5(5) . . . . ?
C39 P1 C4 C9 -145.2(4) . . . . ?
Mn1 P1 C4 C9 88.4(4) . . . . ?
C10 P1 C4 C5 150.6(4) . . . . ?
C39 P1 C4 C5 40.9(5) . . . . ?
Mn1 P1 C4 C5 -85.5(4) . . . . ?
C9 C4 C5 F1 -173.8(5) . . . . ?
P1 C4 C5 F1 0.3(7) . . . . ?
C9 C4 C5 C6 2.6(8) . . . . ?
P1 C4 C5 C6 176.6(4) . . . . ?
F1 C5 C6 C7 174.6(5) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C5 C4 C9 C8 -1.8(8) . . . . ?
P1 C4 C9 C8 -175.9(4) . . . . ?
C7 C8 C9 C4 0.2(9) . . . . ?
C4 P1 C10 C15 140.3(4) . . . . ?
C39 P1 C10 C15 -106.8(4) . . . . ?
Mn1 P1 C10 C15 10.7(4) . . . . ?
C4 P1 C10 C11 -42.1(5) . . . . ?
C39 P1 C10 C11 70.8(5) . . . . ?
Mn1 P1 C10 C11 -171.7(4) . . . . ?
C15 C10 C11 C12 -1.1(8) . . . . ?
P1 C10 C11 C12 -178.6(4) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C11 C10 C15 C14 0.6(8) . . . . ?
P1 C10 C15 C14 178.3(4) . . . . ?
C11 C10 C15 P2 -176.9(4) . . . . ?
P1 C10 C15 P2 0.8(5) . . . . ?
C13 C14 C15 C10 0.4(8) . . . . ?
C13 C14 C15 P2 177.8(4) . . . . ?
C16 P2 C15 C10 -141.4(4) . . . . ?
C22 P2 C15 C10 106.1(4) . . . . ?
Mn1 P2 C15 C10 -11.9(4) . . . . ?
C16 P2 C15 C14 41.2(5) . . . . ?
C22 P2 C15 C14 -71.4(5) . . . . ?
Mn1 P2 C15 C14 170.7(4) . . . . ?
C15 P2 C16 C21 -147.4(5) . . . . ?
C22 P2 C16 C21 -37.1(5) . . . . ?
Mn1 P2 C16 C21 88.7(5) . . . . ?
C15 P2 C16 C17 37.6(5) . . . . ?
C22 P2 C16 C17 147.9(5) . . . . ?
Mn1 P2 C16 C17 -86.3(5) . . . . ?
C21 C16 C17 F2B -165.9(16) . . . . ?
P2 C16 C17 F2B 9.3(17) . . . . ?
C21 C16 C17 C18 0.5(9) . . . . ?
P2 C16 C17 C18 175.7(5) . . . . ?
F2B C17 C18 C19 167.3(15) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C17 C16 C21 F2A 172.3(6) . . . . ?
P2 C16 C21 F2A -2.7(8) . . . . ?
C17 C16 C21 C20 -0.5(9) . . . . ?
P2 C16 C21 C20 -175.6(4) . . . . ?
C19 C20 C21 F2A -172.7(6) . . . . ?
C19 C20 C21 C16 0.2(9) . . . . ?
C16 P2 C22 C27 146.1(4) . . . . ?
C15 P2 C22 C27 -102.5(4) . . . . ?
Mn1 P2 C22 C27 15.2(4) . . . . ?
C16 P2 C22 C23 -36.4(5) . . . . ?
C15 P2 C22 C23 75.0(5) . . . . ?
Mn1 P2 C22 C23 -167.3(4) . . . . ?
C27 C22 C23 C24 -0.9(8) . . . . ?
P2 C22 C23 C24 -178.4(4) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C23 C22 C27 C26 -1.4(8) . . . . ?
P2 C22 C27 C26 176.2(4) . . . . ?
C23 C22 C27 P3 178.6(4) . . . . ?
P2 C22 C27 P3 -3.7(5) . . . . ?
C25 C26 C27 C22 2.9(8) . . . . ?
C25 C26 C27 P3 -177.1(4) . . . . ?
C28 P3 C27 C22 -139.3(4) . . . . ?
C34 P3 C27 C22 108.4(4) . . . . ?
Mn1 P3 C27 C22 -9.3(4) . . . . ?
C28 P3 C27 C26 40.7(5) . . . . ?
C34 P3 C27 C26 -71.5(5) . . . . ?
Mn1 P3 C27 C26 170.8(4) . . . . ?
C27 P3 C28 C29 38.2(5) . . . . ?
C34 P3 C28 C29 148.8(5) . . . . ?
Mn1 P3 C28 C29 -86.3(5) . . . . ?
C27 P3 C28 C33 -146.4(4) . . . . ?
C34 P3 C28 C33 -35.8(5) . . . . ?
Mn1 P3 C28 C33 89.1(5) . . . . ?
C33 C28 C29 F3A -166.9(6) . . . . ?
P3 C28 C29 F3A 8.7(8) . . . . ?
C33 C28 C29 C30 1.8(9) . . . . ?
P3 C28 C29 C30 177.4(5) . . . . ?
F3A C29 C30 C31 168.4(6) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 2.0(10) . . . . ?
C31 C32 C33 F3B -166.3(9) . . . . ?
C31 C32 C33 C28 -0.8(9) . . . . ?
C29 C28 C33 F3B 164.4(9) . . . . ?
P3 C28 C33 F3B -11.1(10) . . . . ?
C29 C28 C33 C32 -1.1(8) . . . . ?
P3 C28 C33 C32 -176.7(4) . . . . ?
C28 P3 C34 C39 143.6(4) . . . . ?
C27 P3 C34 C39 -104.9(4) . . . . ?
Mn1 P3 C34 C39 13.1(5) . . . . ?
C28 P3 C34 C35 -39.2(5) . . . . ?
C27 P3 C34 C35 72.4(5) . . . . ?
Mn1 P3 C34 C35 -169.7(4) . . . . ?
C39 C34 C35 C36 -0.9(8) . . . . ?
P3 C34 C35 C36 -178.0(4) . . . . ?
C34 C35 C36 C37 1.2(9) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
P3 C34 C39 C38 177.0(4) . . . . ?
C35 C34 C39 P1 -177.6(4) . . . . ?
P3 C34 C39 P1 -0.3(6) . . . . ?
C37 C38 C39 C34 1.1(8) . . . . ?
C37 C38 C39 P1 178.2(4) . . . . ?
C4 P1 C39 C34 -144.2(4) . . . . ?
C10 P1 C39 C34 105.0(4) . . . . ?
Mn1 P1 C39 C34 -12.6(5) . . . . ?
C4 P1 C39 C38 38.5(5) . . . . ?
C10 P1 C39 C38 -72.2(5) . . . . ?
Mn1 P1 C39 C38 170.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.146
_database_code_depnum_ccdc_archive 'CCDC 1015284'
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cpd5-cardiff3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 F6 Mn O6 P3 S'
_chemical_formula_weight         746.35

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.8280(1)
_cell_length_b                   14.9880(1)
_cell_length_c                   19.0140(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.439(1)
_cell_angle_gamma                90.00
_cell_volume                     3034.71(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    50760
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43985
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6913
_reflns_number_gt                5878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.8688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6913
_refine_ls_number_parameters     422
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.82648(2) 0.330211(17) 0.388857(13) 0.01960(8) Uani 1 1 d . . .
S1 S 1.33359(4) 0.26980(3) 0.50930(2) 0.02487(11) Uani 1 1 d . . .
P1 P 0.93489(4) 0.20212(3) 0.42898(2) 0.02230(11) Uani 1 1 d D . .
P2 P 0.65777(4) 0.23762(3) 0.38831(3) 0.02562(11) Uani 1 1 d D . .
P3 P 0.85400(4) 0.29848(3) 0.27030(2) 0.01791(10) Uani 1 1 d . . .
F1 F 0.93566(11) 0.24249(8) 0.13308(6) 0.0333(3) Uani 1 1 d . . .
F2 F 0.91594(12) 0.49197(8) 0.27348(7) 0.0394(3) Uani 1 1 d . . .
F3 F 0.57629(10) 0.27129(7) 0.21994(6) 0.0306(3) Uani 1 1 d . . .
F4 F 1.33561(16) 0.41212(9) 0.42956(7) 0.0571(4) Uani 1 1 d . . .
F5 F 1.50446(13) 0.39244(10) 0.50733(9) 0.0586(4) Uani 1 1 d . . .
F6 F 1.33827(16) 0.44021(9) 0.53944(8) 0.0544(4) Uani 1 1 d . . .
O1 O 0.78993(15) 0.37670(11) 0.53545(7) 0.0389(4) Uani 1 1 d . . .
O2 O 0.65372(15) 0.47371(10) 0.32551(8) 0.0407(4) Uani 1 1 d . . .
O3 O 1.04205(14) 0.45558(10) 0.42091(9) 0.0415(4) Uani 1 1 d . . .
O6 O 1.38567(15) 0.25359(10) 0.58303(8) 0.0374(3) Uani 1 1 d . . .
O25 O 1.38890(16) 0.22011(10) 0.45817(8) 0.0428(4) Uani 1 1 d . . .
O47 O 1.19859(14) 0.27406(12) 0.49350(8) 0.0416(4) Uani 1 1 d . . .
C1 C 0.96296(18) 0.40526(13) 0.40589(10) 0.0274(4) Uani 1 1 d . . .
C2 C 0.72087(18) 0.41910(13) 0.35085(10) 0.0269(4) Uani 1 1 d . . .
C3 C 0.80505(18) 0.35814(13) 0.47986(10) 0.0276(4) Uani 1 1 d . . .
C4 C 0.83189(18) 0.10506(12) 0.41514(9) 0.0250(4) Uani 1 1 d . . .
C5 C 0.8756(2) 0.01711(13) 0.42240(10) 0.0333(4) Uani 1 1 d . . .
H5 H 0.9631 0.0053 0.4344 0.040 Uiso 1 1 calc R . .
C6 C 0.7900(2) -0.05264(14) 0.41195(11) 0.0407(5) Uani 1 1 d . . .
H6 H 0.8192 -0.1124 0.4174 0.049 Uiso 1 1 calc R . .
C7 C 0.6623(2) -0.03609(15) 0.39363(12) 0.0426(6) Uani 1 1 d . . .
H7 H 0.6048 -0.0845 0.3867 0.051 Uiso 1 1 calc R . .
C8 C 0.6184(2) 0.05024(15) 0.38535(11) 0.0364(5) Uani 1 1 d . . .
H8 H 0.5309 0.0615 0.3722 0.044 Uiso 1 1 calc R . .
C9 C 0.70377(18) 0.12138(13) 0.39643(10) 0.0271(4) Uani 1 1 d . . .
C10 C 1.01380(16) 0.27847(11) 0.25429(9) 0.0202(3) Uani 1 1 d . . .
C11 C 1.03552(17) 0.25357(12) 0.18687(10) 0.0246(4) Uani 1 1 d . . .
C12 C 1.15250(18) 0.23942(13) 0.17074(10) 0.0290(4) Uani 1 1 d . . .
H12 H 1.1622 0.2211 0.1242 0.035 Uiso 1 1 calc R . .
C13 C 1.25610(18) 0.25273(14) 0.22435(11) 0.0307(4) Uani 1 1 d . . .
H13 H 1.3382 0.2445 0.2144 0.037 Uiso 1 1 calc R . .
C14 C 1.24053(18) 0.27786(13) 0.29212(10) 0.0276(4) Uani 1 1 d . . .
H14 H 1.3120 0.2868 0.3286 0.033 Uiso 1 1 calc R . .
C15 C 1.12064(17) 0.29003(12) 0.30714(9) 0.0224(4) Uani 1 1 d . . .
H15 H 1.1111 0.3065 0.3541 0.027 Uiso 1 1 calc R . .
C16 C 0.79973(17) 0.38241(12) 0.20068(10) 0.0243(4) Uani 1 1 d . . .
C17 C 0.83722(19) 0.47055(13) 0.21174(11) 0.0304(4) Uani 1 1 d . . .
C18 C 0.7994(2) 0.53807(14) 0.16340(13) 0.0408(5) Uani 1 1 d . . .
H18 H 0.8261 0.5978 0.1737 0.049 Uiso 1 1 calc R . .
C19 C 0.7220(2) 0.51709(16) 0.09989(13) 0.0447(6) Uani 1 1 d . . .
H19 H 0.6945 0.5627 0.0660 0.054 Uiso 1 1 calc R . .
C20 C 0.6841(2) 0.42983(16) 0.08520(12) 0.0416(5) Uani 1 1 d . . .
H20 H 0.6314 0.4156 0.0410 0.050 Uiso 1 1 calc R . .
C21 C 0.7231(2) 0.36276(14) 0.13509(10) 0.0317(4) Uani 1 1 d . . .
H21 H 0.6974 0.3029 0.1244 0.038 Uiso 1 1 calc R . .
C22 C 0.77108(16) 0.19682(11) 0.23678(9) 0.0192(3) Uani 1 1 d . . .
C23 C 0.64194(17) 0.19372(12) 0.21786(9) 0.0232(4) Uani 1 1 d . . .
C24 C 0.57482(18) 0.11701(13) 0.19780(10) 0.0289(4) Uani 1 1 d . . .
H24 H 0.4861 0.1184 0.1837 0.035 Uiso 1 1 calc R . .
C25 C 0.64104(19) 0.03765(13) 0.19892(11) 0.0321(4) Uani 1 1 d . . .
H25 H 0.5971 -0.0166 0.1863 0.038 Uiso 1 1 calc R . .
C26 C 0.77014(19) 0.03685(13) 0.21821(11) 0.0298(4) Uani 1 1 d . . .
H26 H 0.8146 -0.0179 0.2188 0.036 Uiso 1 1 calc R . .
C27 C 0.83549(17) 0.11557(12) 0.23675(9) 0.0239(4) Uani 1 1 d . . .
H27 H 0.9245 0.1144 0.2495 0.029 Uiso 1 1 calc R . .
C28 C 1.3806(2) 0.38458(13) 0.49546(10) 0.0315(4) Uani 1 1 d . . .
H2A H 0.601(2) 0.2475(15) 0.4412(10) 0.039(6) Uiso 1 1 d D . .
H2B H 0.5601(18) 0.2374(15) 0.3384(10) 0.037(6) Uiso 1 1 d D . .
H1A H 0.982(2) 0.1970(15) 0.4966(8) 0.033(6) Uiso 1 1 d D . .
H1B H 1.0279(18) 0.1742(15) 0.4012(11) 0.036(6) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C2 1.8181(19) . ?
Mn1 C3 1.8354(19) . ?
Mn1 C1 1.839(2) . ?
Mn1 P2 2.2927(5) . ?
Mn1 P1 2.3068(5) . ?
Mn1 P3 2.3749(5) . ?
S1 O6 1.4339(15) . ?
S1 O25 1.4387(15) . ?
S1 O47 1.4394(16) . ?
S1 C28 1.827(2) . ?
P1 C4 1.8229(19) . ?
P1 H1A 1.298(15) . ?
P1 H1B 1.288(15) . ?
P2 C9 1.811(2) . ?
P2 H2A 1.282(16) . ?
P2 H2B 1.287(16) . ?
P3 C22 1.8238(17) . ?
P3 C10 1.8350(18) . ?
P3 C16 1.8433(18) . ?
F1 C11 1.357(2) . ?
F2 C17 1.358(2) . ?
F3 C23 1.367(2) . ?
F4 C28 1.326(2) . ?
F5 C28 1.324(3) . ?
F6 C28 1.321(2) . ?
O1 C3 1.133(2) . ?
O2 C2 1.142(2) . ?
O3 C1 1.138(2) . ?
C4 C9 1.390(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.395(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.373(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.380(2) . ?
C22 C27 1.403(2) . ?
C23 C24 1.377(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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 Mn1 C3 91.71(8) . . ?
C2 Mn1 C1 92.83(9) . . ?
C3 Mn1 C1 85.95(9) . . ?
C2 Mn1 P2 89.92(6) . . ?
C3 Mn1 P2 84.58(6) . . ?
C1 Mn1 P2 170.21(6) . . ?
C2 Mn1 P1 170.78(6) . . ?
C3 Mn1 P1 91.24(6) . . ?
C1 Mn1 P1 96.10(6) . . ?
P2 Mn1 P1 81.664(19) . . ?
C2 Mn1 P3 86.99(6) . . ?
C3 Mn1 P3 178.37(6) . . ?
C1 Mn1 P3 93.13(6) . . ?
P2 Mn1 P3 96.398(18) . . ?
P1 Mn1 P3 90.198(18) . . ?
O6 S1 O25 115.77(10) . . ?
O6 S1 O47 114.59(9) . . ?
O25 S1 O47 114.42(10) . . ?
O6 S1 C28 103.29(9) . . ?
O25 S1 C28 103.25(9) . . ?
O47 S1 C28 103.14(10) . . ?
C4 P1 Mn1 110.79(6) . . ?
C4 P1 H1A 102.6(10) . . ?
Mn1 P1 H1A 117.6(10) . . ?
C4 P1 H1B 100.6(10) . . ?
Mn1 P1 H1B 121.6(10) . . ?
H1A P1 H1B 100.9(14) . . ?
C9 P2 Mn1 112.05(7) . . ?
C9 P2 H2A 102.1(10) . . ?
Mn1 P2 H2A 115.1(10) . . ?
C9 P2 H2B 103.7(10) . . ?
Mn1 P2 H2B 123.5(10) . . ?
H2A P2 H2B 97.5(15) . . ?
C22 P3 C10 102.99(8) . . ?
C22 P3 C16 104.27(8) . . ?
C10 P3 C16 100.37(8) . . ?
C22 P3 Mn1 111.13(6) . . ?
C10 P3 Mn1 118.32(6) . . ?
C16 P3 Mn1 117.81(6) . . ?
O3 C1 Mn1 173.66(17) . . ?
O2 C2 Mn1 178.34(17) . . ?
O1 C3 Mn1 178.52(18) . . ?
C9 C4 C5 119.70(18) . . ?
C9 C4 P1 116.92(14) . . ?
C5 C4 P1 123.39(15) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 120.34(19) . . ?
C4 C9 P2 115.94(14) . . ?
C8 C9 P2 123.72(16) . . ?
C11 C10 C15 115.97(16) . . ?
C11 C10 P3 121.13(13) . . ?
C15 C10 P3 122.86(13) . . ?
F1 C11 C12 117.02(16) . . ?
F1 C11 C10 118.76(16) . . ?
C12 C11 C10 124.23(17) . . ?
C11 C12 C13 118.03(17) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 120.36(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.22(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 121.16(17) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 116.48(17) . . ?
C17 C16 P3 119.65(15) . . ?
C21 C16 P3 123.86(14) . . ?
F2 C17 C18 117.83(19) . . ?
F2 C17 C16 118.48(17) . . ?
C18 C17 C16 123.7(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C23 C22 C27 116.79(16) . . ?
C23 C22 P3 122.05(13) . . ?
C27 C22 P3 120.79(13) . . ?
F3 C23 C24 117.84(16) . . ?
F3 C23 C22 118.13(15) . . ?
C24 C23 C22 124.02(17) . . ?
C23 C24 C25 117.80(17) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C26 C25 C24 120.51(18) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.37(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.48(17) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
F6 C28 F5 107.04(17) . . ?
F6 C28 F4 106.95(18) . . ?
F5 C28 F4 108.73(18) . . ?
F6 C28 S1 111.44(14) . . ?
F5 C28 S1 111.07(15) . . ?
F4 C28 S1 111.41(14) . . ?

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
C2 Mn1 P1 C4 -10.5(4) . . . . ?
C3 Mn1 P1 C4 98.11(9) . . . . ?
C1 Mn1 P1 C4 -175.83(9) . . . . ?
P2 Mn1 P1 C4 13.77(6) . . . . ?
P3 Mn1 P1 C4 -82.67(6) . . . . ?
C2 Mn1 P2 C9 162.28(9) . . . . ?
C3 Mn1 P2 C9 -106.00(9) . . . . ?
C1 Mn1 P2 C9 -91.4(4) . . . . ?
P1 Mn1 P2 C9 -13.94(7) . . . . ?
P3 Mn1 P2 C9 75.32(7) . . . . ?
C2 Mn1 P3 C22 -106.07(9) . . . . ?
C3 Mn1 P3 C22 -143(2) . . . . ?
C1 Mn1 P3 C22 161.26(8) . . . . ?
P2 Mn1 P3 C22 -16.50(6) . . . . ?
P1 Mn1 P3 C22 65.14(6) . . . . ?
C2 Mn1 P3 C10 135.12(9) . . . . ?
C3 Mn1 P3 C10 98(2) . . . . ?
C1 Mn1 P3 C10 42.45(9) . . . . ?
P2 Mn1 P3 C10 -135.31(7) . . . . ?
P1 Mn1 P3 C10 -53.67(7) . . . . ?
C2 Mn1 P3 C16 14.09(9) . . . . ?
C3 Mn1 P3 C16 -23(2) . . . . ?
C1 Mn1 P3 C16 -78.57(9) . . . . ?
P2 Mn1 P3 C16 103.67(7) . . . . ?
P1 Mn1 P3 C16 -174.69(7) . . . . ?
C2 Mn1 C1 O3 66.3(17) . . . . ?
C3 Mn1 C1 O3 -25.2(17) . . . . ?
P2 Mn1 C1 O3 -39.8(19) . . . . ?
P1 Mn1 C1 O3 -116.0(17) . . . . ?
P3 Mn1 C1 O3 153.4(17) . . . . ?
C3 Mn1 C2 O2 -149(7) . . . . ?
C1 Mn1 C2 O2 125(7) . . . . ?
P2 Mn1 C2 O2 -65(7) . . . . ?
P1 Mn1 C2 O2 -41(7) . . . . ?
P3 Mn1 C2 O2 32(7) . . . . ?
C2 Mn1 C3 O1 5(8) . . . . ?
C1 Mn1 C3 O1 98(8) . . . . ?
P2 Mn1 C3 O1 -84(8) . . . . ?
P1 Mn1 C3 O1 -166(8) . . . . ?
P3 Mn1 C3 O1 42(9) . . . . ?
Mn1 P1 C4 C9 -11.69(16) . . . . ?
Mn1 P1 C4 C5 168.29(14) . . . . ?
C9 C4 C5 C6 -1.1(3) . . . . ?
P1 C4 C5 C6 178.94(16) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C5 C4 C9 C8 0.5(3) . . . . ?
P1 C4 C9 C8 -179.55(14) . . . . ?
C5 C4 C9 P2 -179.85(14) . . . . ?
P1 C4 C9 P2 0.12(19) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 P2 -179.21(16) . . . . ?
Mn1 P2 C9 C4 11.67(16) . . . . ?
Mn1 P2 C9 C8 -168.68(15) . . . . ?
C22 P3 C10 C11 52.62(16) . . . . ?
C16 P3 C10 C11 -54.80(16) . . . . ?
Mn1 P3 C10 C11 175.61(12) . . . . ?
C22 P3 C10 C15 -129.73(15) . . . . ?
C16 P3 C10 C15 122.85(15) . . . . ?
Mn1 P3 C10 C15 -6.74(17) . . . . ?
C15 C10 C11 F1 -179.12(16) . . . . ?
P3 C10 C11 F1 -1.3(2) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
P3 C10 C11 C12 178.54(16) . . . . ?
F1 C11 C12 C13 178.26(17) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C10 -0.9(3) . . . . ?
C11 C10 C15 C14 0.5(3) . . . . ?
P3 C10 C15 C14 -177.23(14) . . . . ?
C22 P3 C16 C17 174.88(15) . . . . ?
C10 P3 C16 C17 -78.73(16) . . . . ?
Mn1 P3 C16 C17 51.19(17) . . . . ?
C22 P3 C16 C21 -6.39(18) . . . . ?
C10 P3 C16 C21 100.01(17) . . . . ?
Mn1 P3 C16 C21 -130.07(15) . . . . ?
C21 C16 C17 F2 -177.30(17) . . . . ?
P3 C16 C17 F2 1.5(2) . . . . ?
C21 C16 C17 C18 2.5(3) . . . . ?
P3 C16 C17 C18 -178.64(16) . . . . ?
F2 C17 C18 C19 178.49(18) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C17 C16 C21 C20 -2.1(3) . . . . ?
P3 C16 C21 C20 179.10(16) . . . . ?
C10 P3 C22 C23 -159.44(15) . . . . ?
C16 P3 C22 C23 -55.01(16) . . . . ?
Mn1 P3 C22 C23 72.89(15) . . . . ?
C10 P3 C22 C27 27.79(16) . . . . ?
C16 P3 C22 C27 132.23(14) . . . . ?
Mn1 P3 C22 C27 -99.87(14) . . . . ?
C27 C22 C23 F3 177.64(15) . . . . ?
P3 C22 C23 F3 4.6(2) . . . . ?
C27 C22 C23 C24 -1.6(3) . . . . ?
P3 C22 C23 C24 -174.60(15) . . . . ?
F3 C23 C24 C25 -177.06(17) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
P3 C22 C27 C26 173.28(14) . . . . ?
O6 S1 C28 F6 -58.31(17) . . . . ?
O25 S1 C28 F6 -179.28(15) . . . . ?
O47 S1 C28 F6 61.31(17) . . . . ?
O6 S1 C28 F5 60.95(16) . . . . ?
O25 S1 C28 F5 -60.02(17) . . . . ?
O47 S1 C28 F5 -179.43(14) . . . . ?
O6 S1 C28 F4 -177.67(15) . . . . ?
O25 S1 C28 F4 61.36(18) . . . . ?
O47 S1 C28 F4 -58.05(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1015285'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cpd6-cardiff1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 F5 Mn O6 P3 S'
_chemical_formula_weight         726.34

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'
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0220(1)
_cell_length_b                   13.4210(1)
_cell_length_c                   13.6260(2)
_cell_angle_alpha                69.978(1)
_cell_angle_beta                 80.994(1)
_cell_angle_gamma                76.824(1)
_cell_volume                     1503.80(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33211
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Tabloid
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24905
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         29.99
_reflns_number_total             8430
_reflns_number_gt                6625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Disorder in ring based on C22 (85:15 ratio). C22 common to both fragments. 
Distance restraints in minor component of disordered ring and
atoms therein treated with a common U(iso) parameter.
Hydrogens attached to phosphorus atoms located and refined subject to 
having similar P-H distances. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0535P)²+1.3026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8430
_refine_ls_number_parameters     428
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.45689(3) 0.25813(2) 0.86143(3) 0.02119(9) Uani 1 1 d . . .
S1 S 0.24664(9) 0.15698(5) 1.26105(5) 0.04149(17) Uani 1 1 d . . .
P1 P 0.23360(6) 0.20397(4) 0.93544(4) 0.02064(11) Uani 1 1 d D . .
P2 P 0.45478(7) 0.15673(4) 0.75734(5) 0.02556(13) Uani 1 1 d D . .
P3 P 0.28588(6) 0.40675(4) 0.76754(4) 0.01837(11) Uani 1 1 d . . .
F1 F 0.47366(17) 0.40395(13) 0.57166(12) 0.0429(4) Uani 1 1 d . . .
F2 F 0.4821(2) 0.52090(13) 0.84352(14) 0.0382(4) Uani 0.85 1 d P A 1
F3 F 0.3489(4) 0.0712(3) 1.4433(2) 0.1410(15) Uani 1 1 d . . .
F4 F 0.1128(3) 0.09013(19) 1.44917(17) 0.0878(8) Uani 1 1 d . . .
F5 F 0.2472(4) -0.03451(16) 1.3984(2) 0.1079(11) Uani 1 1 d . . .
F2A F 0.1328(10) 0.6145(7) 0.6143(7) 0.0290(14) Uiso 0.15 1 d P A 2
O1 O 0.7220(2) 0.34968(18) 0.73442(17) 0.0493(5) Uani 1 1 d . . .
O2 O 0.4611(2) 0.35146(15) 1.02878(14) 0.0356(4) Uani 1 1 d . . .
O3 O 0.6460(2) 0.06336(16) 0.99440(17) 0.0502(5) Uani 1 1 d . . .
O4 O 0.2252(3) 0.26003(15) 1.27154(17) 0.0485(5) Uani 1 1 d . . .
O5 O 0.3962(4) 0.1224(2) 1.2186(3) 0.1208(16) Uani 1 1 d . . .
O6 O 0.1269(6) 0.1372(4) 1.2196(2) 0.148(2) Uani 1 1 d . . .
C1 C 0.6204(3) 0.31446(19) 0.7832(2) 0.0313(5) Uani 1 1 d . . .
C2 C 0.4546(2) 0.31949(17) 0.96248(18) 0.0256(4) Uani 1 1 d . . .
C3 C 0.5722(3) 0.13861(19) 0.9430(2) 0.0319(5) Uani 1 1 d . . .
C4 C 0.1712(2) 0.13495(16) 0.85957(17) 0.0237(4) Uani 1 1 d . . .
C5 C 0.0287(3) 0.10470(19) 0.87890(19) 0.0306(5) Uani 1 1 d . . .
H5 H -0.0417 0.1199 0.9339 0.037 Uiso 1 1 calc R . .
C6 C -0.0095(3) 0.0524(2) 0.8173(2) 0.0404(6) Uani 1 1 d . . .
H6 H -0.1062 0.0312 0.8307 0.049 Uiso 1 1 calc R . .
C7 C 0.0922(4) 0.0307(2) 0.7363(2) 0.0454(7) Uani 1 1 d . . .
H7 H 0.0645 -0.0050 0.6945 0.055 Uiso 1 1 calc R . .
C8 C 0.2335(3) 0.0605(2) 0.7161(2) 0.0376(6) Uani 1 1 d . . .
H8 H 0.3032 0.0451 0.6609 0.045 Uiso 1 1 calc R . .
C9 C 0.2730(3) 0.11362(17) 0.77771(17) 0.0257(4) Uani 1 1 d . . .
C10 C 0.0848(2) 0.32078(16) 0.93138(16) 0.0212(4) Uani 1 1 d . . .
C11 C -0.0497(3) 0.31804(19) 0.99837(18) 0.0281(4) Uani 1 1 d . . .
H11 H -0.0645 0.2538 1.0535 0.034 Uiso 1 1 calc R . .
C12 C -0.1614(3) 0.4114(2) 0.98262(19) 0.0322(5) Uani 1 1 d . . .
H12 H -0.2536 0.4107 1.0272 0.039 Uiso 1 1 calc R . .
C13 C -0.1398(3) 0.5048(2) 0.90297(19) 0.0313(5) Uani 1 1 d . . .
H13 H -0.2180 0.5674 0.8929 0.038 Uiso 1 1 calc R . .
C14 C -0.0054(2) 0.50902(17) 0.83723(17) 0.0249(4) Uani 1 1 d . . .
H14 H 0.0093 0.5742 0.7835 0.030 Uiso 1 1 calc R . .
C15 C 0.1081(2) 0.41595(16) 0.85134(15) 0.0193(4) Uani 1 1 d . . .
C16 C 0.2266(2) 0.38987(16) 0.65324(16) 0.0216(4) Uani 1 1 d . . .
C17 C 0.3310(3) 0.38857(19) 0.56716(18) 0.0324(5) Uani 1 1 d . . .
C18 C 0.2980(4) 0.3704(2) 0.48023(19) 0.0452(7) Uani 1 1 d . . .
H18 H 0.3720 0.3716 0.4222 0.054 Uiso 1 1 calc R . .
C19 C 0.1548(4) 0.3505(2) 0.4794(2) 0.0469(7) Uani 1 1 d . . .
H19 H 0.1301 0.3369 0.4205 0.056 Uiso 1 1 calc R . .
C20 C 0.0470(3) 0.3501(2) 0.5637(2) 0.0369(6) Uani 1 1 d . . .
H20 H -0.0510 0.3357 0.5627 0.044 Uiso 1 1 calc R . .
C21 C 0.0819(3) 0.37073(18) 0.65022(17) 0.0259(4) Uani 1 1 d . . .
H21 H 0.0069 0.3718 0.7074 0.031 Uiso 1 1 calc R . .
C22 C 0.3194(2) 0.54550(17) 0.71703(18) 0.0253(4) Uani 1 1 d D . .
C23 C 0.4063(4) 0.5885(2) 0.7609(3) 0.0271(6) Uani 0.85 1 d P A 1
C24 C 0.4184(4) 0.6955(2) 0.7276(3) 0.0321(6) Uani 0.85 1 d P A 1
H24 H 0.4786 0.7211 0.7617 0.039 Uiso 0.85 1 calc PR A 1
C25 C 0.3401(4) 0.7650(2) 0.6427(3) 0.0378(7) Uani 0.85 1 d P A 1
H25 H 0.3465 0.8393 0.6180 0.045 Uiso 0.85 1 calc PR A 1
C26 C 0.2528(4) 0.7268(3) 0.5935(3) 0.0446(8) Uani 0.85 1 d P A 1
H26 H 0.1989 0.7750 0.5358 0.054 Uiso 0.85 1 calc PR A 1
C27 C 0.2441(4) 0.6184(2) 0.6286(3) 0.0354(8) Uani 0.85 1 d P A 1
H27 H 0.1869 0.5923 0.5929 0.042 Uiso 0.85 1 calc PR A 1
C28 C 0.2377(4) 0.0674(2) 1.3943(2) 0.0520(8) Uani 1 1 d . . .
C23A C 0.429(3) 0.5620(12) 0.773(2) 0.0290(14) Uiso 0.15 1 d PD A 2
H23A H 0.4795 0.5027 0.8263 0.0290(14) Uiso 0.15 1 calc PR A 2
C24A C 0.462(2) 0.6638(12) 0.7509(15) 0.0290(14) Uiso 0.15 1 d PD A 2
H24A H 0.5407 0.6729 0.7840 0.0290(14) Uiso 0.15 1 calc PR A 2
C25A C 0.3808(19) 0.7521(13) 0.6811(14) 0.0290(14) Uiso 0.15 1 d PD A 2
H25A H 0.4006 0.8222 0.6682 0.0290(14) Uiso 0.15 1 calc PR A 2
C26A C 0.270(2) 0.7378(11) 0.6297(13) 0.0290(14) Uiso 0.15 1 d PD A 2
H26A H 0.2173 0.7978 0.5786 0.0290(14) Uiso 0.15 1 calc PR A 2
C27A C 0.235(2) 0.6363(10) 0.6526(15) 0.0290(14) Uiso 0.15 1 d PD A 2
H1 H 0.219(3) 0.1418(19) 1.0344(15) 0.030(7) Uiso 1 1 d D . .
H2A H 0.478(3) 0.197(2) 0.6545(15) 0.036(7) Uiso 1 1 d D . .
H2B H 0.554(3) 0.0645(18) 0.774(2) 0.040(8) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C3 1.808(2) . ?
Mn1 C2 1.826(2) . ?
Mn1 C1 1.830(2) . ?
Mn1 P1 2.2657(6) . ?
Mn1 P2 2.2817(6) . ?
Mn1 P3 2.3373(6) . ?
S1 O4 1.406(2) . ?
S1 O6 1.407(3) . ?
S1 O5 1.423(3) . ?
S1 C28 1.804(3) . ?
P1 C10 1.808(2) . ?
P1 C4 1.822(2) . ?
P1 H1 1.325(19) . ?
P2 C9 1.812(2) . ?
P2 H2A 1.319(19) . ?
P2 H2B 1.322(19) . ?
P3 C16 1.822(2) . ?
P3 C15 1.824(2) . ?
P3 C22 1.829(2) . ?
F1 C17 1.363(3) . ?
F2 C23 1.349(4) . ?
F3 C28 1.308(5) . ?
F4 C28 1.287(4) . ?
F5 C28 1.333(4) . ?
F2A C27A 1.261(16) . ?
O1 C1 1.139(3) . ?
O2 C2 1.139(3) . ?
O3 C3 1.144(3) . ?
C4 C9 1.395(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.399(3) . ?
C10 C15 1.401(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.375(4) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27A 1.374(12) . ?
C22 C23 1.377(4) . ?
C22 C27 1.420(4) . ?
C22 C23A 1.441(13) . ?
C23 C24 1.375(4) . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C23A C24A 1.384(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.376(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.390(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.387(14) . ?
C26A H26A 0.9500 . ?

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
C3 Mn1 C2 87.09(10) . . ?
C3 Mn1 C1 94.60(11) . . ?
C2 Mn1 C1 93.85(10) . . ?
C3 Mn1 P1 93.66(8) . . ?
C2 Mn1 P1 90.54(7) . . ?
C1 Mn1 P1 170.82(8) . . ?
C3 Mn1 P2 85.84(8) . . ?
C2 Mn1 P2 170.68(7) . . ?
C1 Mn1 P2 92.77(8) . . ?
P1 Mn1 P2 83.86(2) . . ?
C3 Mn1 P3 174.05(8) . . ?
C2 Mn1 P3 91.82(7) . . ?
C1 Mn1 P3 91.31(8) . . ?
P1 Mn1 P3 80.49(2) . . ?
P2 Mn1 P3 94.59(2) . . ?
O4 S1 O6 115.6(3) . . ?
O4 S1 O5 113.21(17) . . ?
O6 S1 O5 115.2(3) . . ?
O4 S1 C28 104.06(14) . . ?
O6 S1 C28 102.52(18) . . ?
O5 S1 C28 104.05(19) . . ?
C10 P1 C4 105.37(9) . . ?
C10 P1 Mn1 109.57(7) . . ?
C4 P1 Mn1 110.68(7) . . ?
C10 P1 H1 103.0(11) . . ?
C4 P1 H1 105.3(11) . . ?
Mn1 P1 H1 121.6(11) . . ?
C9 P2 Mn1 110.55(7) . . ?
C9 P2 H2A 103.8(12) . . ?
Mn1 P2 H2A 120.8(12) . . ?
C9 P2 H2B 102.6(12) . . ?
Mn1 P2 H2B 117.3(12) . . ?
H2A P2 H2B 99.5(17) . . ?
C16 P3 C15 102.86(9) . . ?
C16 P3 C22 102.29(10) . . ?
C15 P3 C22 103.64(9) . . ?
C16 P3 Mn1 113.84(7) . . ?
C15 P3 Mn1 107.18(7) . . ?
C22 P3 Mn1 124.65(7) . . ?
O1 C1 Mn1 179.8(3) . . ?
O2 C2 Mn1 175.0(2) . . ?
O3 C3 Mn1 179.5(2) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 P1 116.88(16) . . ?
C5 C4 P1 123.31(18) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 120.2(2) . . ?
C4 C9 P2 116.90(16) . . ?
C8 C9 P2 122.86(18) . . ?
C11 C10 C15 120.76(19) . . ?
C11 C10 P1 123.82(17) . . ?
C15 C10 P1 115.33(15) . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 119.66(19) . . ?
C14 C15 P3 124.26(16) . . ?
C10 C15 P3 116.02(15) . . ?
C17 C16 C21 117.3(2) . . ?
C17 C16 P3 119.62(17) . . ?
C21 C16 P3 122.89(16) . . ?
F1 C17 C18 119.4(2) . . ?
F1 C17 C16 117.2(2) . . ?
C18 C17 C16 123.3(2) . . ?
C17 C18 C19 118.4(2) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27A C22 C23 102.3(6) . . ?
C27A C22 C27 18.7(8) . . ?
C23 C22 C27 115.8(2) . . ?
C27A C22 C23A 116.9(8) . . ?
C23 C22 C23A 14.7(6) . . ?
C27 C22 C23A 129.4(7) . . ?
C27A C22 P3 129.5(6) . . ?
C23 C22 P3 125.5(2) . . ?
C27 C22 P3 118.56(19) . . ?
C23A C22 P3 112.0(6) . . ?
F2 C23 C24 118.1(3) . . ?
F2 C23 C22 117.3(2) . . ?
C24 C23 C22 124.6(3) . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
F4 C28 F3 106.4(3) . . ?
F4 C28 F5 105.5(3) . . ?
F3 C28 F5 108.5(3) . . ?
F4 C28 S1 113.8(2) . . ?
F3 C28 S1 110.5(3) . . ?
F5 C28 S1 111.7(2) . . ?
C24A C23A C22 120.2(9) . . ?
C24A C23A H23A 119.9 . . ?
C22 C23A H23A 119.9 . . ?
C25A C24A C23A 120.7(9) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C24A C25A C26A 119.4(9) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C27A C26A C25A 120.3(9) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
F2A C27A C22 112.3(10) . . ?
F2A C27A C26A 125.9(11) . . ?
C22 C27A C26A 121.8(9) . . ?

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
C3 Mn1 P1 C10 149.78(11) . . . . ?
C2 Mn1 P1 C10 62.67(10) . . . . ?
C1 Mn1 P1 C10 -56.0(5) . . . . ?
P2 Mn1 P1 C10 -124.80(7) . . . . ?
P3 Mn1 P1 C10 -29.08(7) . . . . ?
C3 Mn1 P1 C4 -94.44(11) . . . . ?
C2 Mn1 P1 C4 178.44(10) . . . . ?
C1 Mn1 P1 C4 59.8(5) . . . . ?
P2 Mn1 P1 C4 -9.03(7) . . . . ?
P3 Mn1 P1 C4 86.69(7) . . . . ?
C3 Mn1 P2 C9 103.29(11) . . . . ?
C2 Mn1 P2 C9 62.5(4) . . . . ?
C1 Mn1 P2 C9 -162.29(11) . . . . ?
P1 Mn1 P2 C9 9.15(8) . . . . ?
P3 Mn1 P2 C9 -70.76(8) . . . . ?
C3 Mn1 P3 C16 -96.3(8) . . . . ?
C2 Mn1 P3 C16 -175.55(10) . . . . ?
C1 Mn1 P3 C16 90.56(11) . . . . ?
P1 Mn1 P3 C16 -85.31(8) . . . . ?
P2 Mn1 P3 C16 -2.33(8) . . . . ?
C3 Mn1 P3 C15 16.8(8) . . . . ?
C2 Mn1 P3 C15 -62.52(9) . . . . ?
C1 Mn1 P3 C15 -156.41(10) . . . . ?
P1 Mn1 P3 C15 27.73(7) . . . . ?
P2 Mn1 P3 C15 110.71(7) . . . . ?
C3 Mn1 P3 C22 137.7(8) . . . . ?
C2 Mn1 P3 C22 58.40(11) . . . . ?
C1 Mn1 P3 C22 -35.49(12) . . . . ?
P1 Mn1 P3 C22 148.65(9) . . . . ?
P2 Mn1 P3 C22 -128.37(9) . . . . ?
C3 Mn1 C1 O1 172(100) . . . . ?
C2 Mn1 C1 O1 -101(90) . . . . ?
P1 Mn1 C1 O1 17(91) . . . . ?
P2 Mn1 C1 O1 86(90) . . . . ?
P3 Mn1 C1 O1 -9(90) . . . . ?
C3 Mn1 C2 O2 10(2) . . . . ?
C1 Mn1 C2 O2 -84(2) . . . . ?
P1 Mn1 C2 O2 104(2) . . . . ?
P2 Mn1 C2 O2 51(3) . . . . ?
P3 Mn1 C2 O2 -176(2) . . . . ?
C2 Mn1 C3 O3 -70(31) . . . . ?
C1 Mn1 C3 O3 24(31) . . . . ?
P1 Mn1 C3 O3 -160(100) . . . . ?
P2 Mn1 C3 O3 116(31) . . . . ?
P3 Mn1 C3 O3 -149(30) . . . . ?
C10 P1 C4 C9 125.78(17) . . . . ?
Mn1 P1 C4 C9 7.42(18) . . . . ?
C10 P1 C4 C5 -53.4(2) . . . . ?
Mn1 P1 C4 C5 -171.76(16) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
P1 C4 C5 C6 -179.97(19) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
P1 C4 C9 C8 179.77(18) . . . . ?
C5 C4 C9 P2 179.44(17) . . . . ?
P1 C4 C9 P2 0.2(2) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C7 C8 C9 P2 -179.7(2) . . . . ?
Mn1 P2 C9 C4 -7.72(19) . . . . ?
Mn1 P2 C9 C8 172.75(18) . . . . ?
C4 P1 C10 C11 82.98(19) . . . . ?
Mn1 P1 C10 C11 -157.92(16) . . . . ?
C4 P1 C10 C15 -93.52(16) . . . . ?
Mn1 P1 C10 C15 25.58(17) . . . . ?
C15 C10 C11 C12 1.2(3) . . . . ?
P1 C10 C11 C12 -175.10(17) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C13 C14 C15 P3 176.74(16) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
P1 C10 C15 C14 175.73(15) . . . . ?
C11 C10 C15 P3 -178.21(16) . . . . ?
P1 C10 C15 P3 -1.6(2) . . . . ?
C16 P3 C15 C14 -78.82(19) . . . . ?
C22 P3 C15 C14 27.4(2) . . . . ?
Mn1 P3 C15 C14 160.88(16) . . . . ?
C16 P3 C15 C10 98.36(16) . . . . ?
C22 P3 C15 C10 -155.38(16) . . . . ?
Mn1 P3 C15 C10 -21.94(16) . . . . ?
C15 P3 C16 C17 174.82(18) . . . . ?
C22 P3 C16 C17 67.52(19) . . . . ?
Mn1 P3 C16 C17 -69.58(18) . . . . ?
C15 P3 C16 C21 -9.6(2) . . . . ?
C22 P3 C16 C21 -116.90(18) . . . . ?
Mn1 P3 C16 C21 106.00(17) . . . . ?
C21 C16 C17 F1 -178.01(19) . . . . ?
P3 C16 C17 F1 -2.2(3) . . . . ?
C21 C16 C17 C18 0.5(4) . . . . ?
P3 C16 C17 C18 176.4(2) . . . . ?
F1 C17 C18 C19 177.3(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C16 -1.2(4) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
P3 C16 C21 C20 -174.96(17) . . . . ?
C16 P3 C22 C27A 41.9(12) . . . . ?
C15 P3 C22 C27A -64.8(12) . . . . ?
Mn1 P3 C22 C27A 172.7(12) . . . . ?
C16 P3 C22 C23 -160.2(3) . . . . ?
C15 P3 C22 C23 93.1(3) . . . . ?
Mn1 P3 C22 C23 -29.4(3) . . . . ?
C16 P3 C22 C27 23.5(2) . . . . ?
C15 P3 C22 C27 -83.2(2) . . . . ?
Mn1 P3 C22 C27 154.30(19) . . . . ?
C16 P3 C22 C23A -153.5(14) . . . . ?
C15 P3 C22 C23A 99.8(14) . . . . ?
Mn1 P3 C22 C23A -22.7(14) . . . . ?
C27A C22 C23 F2 167.8(10) . . . . ?
C27 C22 C23 F2 -178.5(3) . . . . ?
C23A C22 C23 F2 -20(5) . . . . ?
P3 C22 C23 F2 5.1(4) . . . . ?
C27A C22 C23 C24 -10.8(11) . . . . ?
C27 C22 C23 C24 2.9(5) . . . . ?
C23A C22 C23 C24 161(6) . . . . ?
P3 C22 C23 C24 -173.6(3) . . . . ?
F2 C23 C24 C25 -179.9(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C22 2.2(5) . . . . ?
C27A C22 C27 C26 43(3) . . . . ?
C23 C22 C27 C26 -3.3(5) . . . . ?
C23A C22 C27 C26 -10.2(17) . . . . ?
P3 C22 C27 C26 173.4(3) . . . . ?
O4 S1 C28 F4 56.9(3) . . . . ?
O6 S1 C28 F4 -63.9(4) . . . . ?
O5 S1 C28 F4 175.7(3) . . . . ?
O4 S1 C28 F3 -62.8(3) . . . . ?
O6 S1 C28 F3 176.4(4) . . . . ?
O5 S1 C28 F3 56.0(3) . . . . ?
O4 S1 C28 F5 176.3(3) . . . . ?
O6 S1 C28 F5 55.5(4) . . . . ?
O5 S1 C28 F5 -64.9(3) . . . . ?
C27A C22 C23A C24A -9(3) . . . . ?
C23 C22 C23A C24A -17(3) . . . . ?
C27 C22 C23A C24A 8(3) . . . . ?
P3 C22 C23A C24A -176(2) . . . . ?
C22 C23A C24A C25A 6(4) . . . . ?
C23A C24A C25A C26A -3(3) . . . . ?
C24A C25A C26A C27A 3(3) . . . . ?
C23 C22 C27A F2A -171.6(14) . . . . ?
C27 C22 C27A F2A 49.9(17) . . . . ?
C23A C22 C27A F2A -173.8(18) . . . . ?
P3 C22 C27A F2A -10(2) . . . . ?
C23 C22 C27A C26A 12(2) . . . . ?
C27 C22 C27A C26A -126(4) . . . . ?
C23A C22 C27A C26A 10(3) . . . . ?
P3 C22 C27A C26A 173.9(13) . . . . ?
C25A C26A C27A F2A 176.9(19) . . . . ?
C25A C26A C27A C22 -7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 1015286'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.20 H26.20 Cl12.60 F I Mn O3 P3'
_chemical_formula_weight         1213.56

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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbnb

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

_cell_length_a                   15.8680(1)
_cell_length_b                   21.7160(2)
_cell_length_c                   28.1150(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9688.13(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    371846
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485


_exptl_crystal_description       Tabloid
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4765
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            146990
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11027
_reflns_number_gt                9153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+46.2824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11027
_refine_ls_number_parameters     519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.23628(2) 0.168472(16) -0.070897(14) 0.03679(12) Uani 1 1 d . . .
Mn2 Mn 0.51922(5) 0.07324(4) 0.18701(3) 0.0347(2) Uani 1 1 d . A .
Cl1 Cl 0.0493(2) 0.00935(14) -0.14220(10) 0.1008(9) Uani 1 1 d . . .
Cl2 Cl -0.0115(2) 0.13186(16) -0.15423(14) 0.1189(11) Uani 1 1 d . . .
Cl3 Cl 0.13467(19) 0.09329(18) -0.20507(9) 0.1115(11) Uani 1 1 d . . .
Cl4 Cl 0.3485(3) 0.21592(14) -0.21190(9) 0.1133(11) Uani 1 1 d . . .
Cl5 Cl 0.3925(2) 0.32766(14) -0.16579(11) 0.1090(10) Uani 1 1 d . . .
Cl6 Cl 0.4837(3) 0.22059(17) -0.1411(2) 0.177(2) Uani 1 1 d . . .
Cl7 Cl 0.30261(15) 0.38132(11) 0.07147(8) 0.0772(6) Uani 1 1 d . . .
Cl8 Cl 0.2337(6) 0.2999(3) 0.1391(2) 0.245(4) Uani 1 1 d . . .
Cl9 Cl 0.18511(17) 0.28844(12) 0.04103(14) 0.1080(10) Uani 1 1 d . . .
Cl10 Cl 0.14685(12) 0.04473(9) 0.04843(7) 0.0629(5) Uani 1 1 d . . .
Cl11 Cl 0.03555(15) 0.14633(11) 0.06769(8) 0.0757(6) Uani 1 1 d . . .
Cl12 Cl 0.01888(12) 0.07915(8) -0.01997(7) 0.0605(5) Uani 1 1 d . . .
Cl13 Cl 0.2500 0.3833(3) 0.2500 0.086(3) Uani 0.40 2 d SP . .
Cl14 Cl 0.3853(10) 0.3155(7) 0.2852(9) 0.137(8) Uani 0.20 1 d P . .
Cl15 Cl 0.2500 0.2505(2) 0.2500 0.0489(13) Uani 0.40 2 d SP . .
P1 P 0.58769(9) 0.00647(7) 0.13910(5) 0.0337(3) Uani 1 1 d . A .
P2 P 0.58267(8) 0.14599(7) 0.14228(5) 0.0331(3) Uani 1 1 d . A .
P3 P 0.42210(8) 0.07396(6) 0.12871(5) 0.0285(3) Uani 1 1 d D . .
F1 F 0.3162(3) -0.0374(2) 0.15287(19) 0.0494(12) Uani 0.75 1 d P A 1
F1A F 0.3098(10) 0.1802(7) 0.1579(5) 0.050(3) Uiso 0.25 1 d P A 2
O1 O 0.6607(4) 0.0698(4) 0.2554(2) 0.086(2) Uani 1 1 d . . .
O2 O 0.4354(3) -0.0308(2) 0.23640(18) 0.0612(13) Uani 1 1 d . . .
O3 O 0.4305(3) 0.1726(2) 0.23933(18) 0.0603(13) Uani 1 1 d . . .
C1 C 0.6063(4) 0.0714(4) 0.2288(2) 0.0545(17) Uani 1 1 d . . .
C2 C 0.4663(4) 0.0090(3) 0.2173(2) 0.0431(14) Uani 1 1 d . . .
C3 C 0.4634(4) 0.1335(3) 0.2194(2) 0.0428(13) Uani 1 1 d . . .
C4 C 0.6713(3) 0.0470(3) 0.10708(19) 0.0350(11) Uani 1 1 d . . .
C5 C 0.7354(4) 0.0180(3) 0.0824(2) 0.0422(13) Uani 1 1 d . . .
H5 H 0.7381 -0.0257 0.0817 0.051 Uiso 1 1 calc R . .
C6 C 0.7955(4) 0.0520(3) 0.0587(2) 0.0453(14) Uani 1 1 d . . .
H6 H 0.8406 0.0317 0.0430 0.054 Uiso 1 1 calc R . .
C7 C 0.7905(4) 0.1157(3) 0.0577(2) 0.0468(14) Uani 1 1 d . . .
H7 H 0.8308 0.1386 0.0401 0.056 Uiso 1 1 calc R . .
C8 C 0.7269(3) 0.1462(3) 0.0822(2) 0.0407(13) Uani 1 1 d . . .
H8 H 0.7238 0.1899 0.0820 0.049 Uiso 1 1 calc R . .
C9 C 0.6669(3) 0.1110(3) 0.10747(19) 0.0350(11) Uani 1 1 d . . .
C10 C 0.6353(4) -0.0617(3) 0.1645(2) 0.0502(16) Uani 1 1 d . . .
H10A H 0.5914 -0.0877 0.1785 0.075 Uiso 1 1 calc R . .
H10B H 0.6756 -0.0497 0.1892 0.075 Uiso 1 1 calc R . .
H10C H 0.6647 -0.0847 0.1395 0.075 Uiso 1 1 calc R . .
C11 C 0.5086(3) 0.1760(2) 0.09839(19) 0.0307(10) Uani 1 1 d . . .
C12 C 0.5243(4) 0.2281(3) 0.0702(2) 0.0406(13) Uani 1 1 d . . .
H12 H 0.5751 0.2507 0.0742 0.049 Uiso 1 1 calc R . .
C13 C 0.4661(4) 0.2464(3) 0.0368(2) 0.0442(14) Uani 1 1 d . . .
H13 H 0.4763 0.2820 0.0180 0.053 Uiso 1 1 calc R A .
C14 C 0.3919(4) 0.2126(3) 0.0303(2) 0.0398(12) Uani 1 1 d . . .
H14 H 0.3522 0.2253 0.0070 0.048 Uiso 1 1 calc R . .
C15 C 0.3758(3) 0.1611(2) 0.0573(2) 0.0337(11) Uani 1 1 d . . .
H15 H 0.3254 0.1383 0.0527 0.040 Uiso 1 1 calc R A .
C16 C 0.4342(3) 0.1427(2) 0.09161(18) 0.0296(10) Uani 1 1 d . . .
C17 C 0.6292(4) 0.2126(3) 0.1702(2) 0.0466(15) Uani 1 1 d . . .
H17A H 0.6523 0.2400 0.1458 0.070 Uiso 1 1 calc R A .
H17B H 0.6745 0.1994 0.1916 0.070 Uiso 1 1 calc R . .
H17C H 0.5861 0.2346 0.1885 0.070 Uiso 1 1 calc R . .
C18 C 0.5166(3) -0.0204(2) 0.09263(18) 0.0306(10) Uani 1 1 d . . .
C19 C 0.5360(4) -0.0692(2) 0.0619(2) 0.0389(12) Uani 1 1 d . . .
H19 H 0.5878 -0.0906 0.0652 0.047 Uiso 1 1 calc R . .
C20 C 0.4793(4) -0.0860(2) 0.0267(2) 0.0401(13) Uani 1 1 d . . .
H20 H 0.4923 -0.1194 0.0061 0.048 Uiso 1 1 calc R A .
C21 C 0.4043(4) -0.0546(2) 0.0213(2) 0.0378(12) Uani 1 1 d . . .
H21 H 0.3660 -0.0664 -0.0029 0.045 Uiso 1 1 calc R . .
C22 C 0.3844(3) -0.0054(2) 0.0514(2) 0.0341(11) Uani 1 1 d . . .
H22 H 0.3335 0.0170 0.0473 0.041 Uiso 1 1 calc R A .
C23 C 0.4406(3) 0.0104(2) 0.08770(18) 0.0302(10) Uani 1 1 d . . .
C24 C 0.3103(3) 0.0733(5) 0.1453(2) 0.031(3) Uani 0.75 1 d PGD A 1
C25 C 0.2742(5) 0.0168(4) 0.1564(2) 0.039(3) Uani 0.75 1 d PG A 1
C26 C 0.1915(5) 0.0141(4) 0.1726(2) 0.057(5) Uani 0.75 1 d PG A 1
H26 H 0.1668 -0.0245 0.1802 0.068 Uiso 0.75 1 calc PR A 1
C27 C 0.1450(3) 0.0679(5) 0.1777(2) 0.043(4) Uani 0.75 1 d PG A 1
H27 H 0.0885 0.0661 0.1888 0.051 Uiso 0.75 1 calc PR A 1
C28 C 0.1811(4) 0.1244(4) 0.1667(2) 0.038(2) Uani 0.75 1 d PG A 1
H28 H 0.1493 0.1612 0.1702 0.046 Uiso 0.75 1 calc PR A 1
C29 C 0.2638(4) 0.1271(4) 0.1505(2) 0.037(2) Uani 0.75 1 d PG A 1
H29 H 0.2885 0.1658 0.1429 0.044 Uiso 0.75 1 calc PR A 1
C30 C 0.0773(5) 0.0857(4) -0.1524(2) 0.078(3) Uani 1 1 d G . .
H30 H 0.1135 0.0998 -0.1254 0.094 Uiso 1 1 calc R . .
C31 C 0.3886(7) 0.2472(5) -0.1597(3) 0.091(3) Uani 1 1 d . . .
H31 H 0.3471 0.2380 -0.1339 0.109 Uiso 1 1 calc R . .
C32 C 0.2185(9) 0.3346(5) 0.0883(5) 0.109(4) Uani 1 1 d . . .
H32 H 0.1708 0.3637 0.0942 0.131 Uiso 1 1 calc R . .
C33 C 0.0899(4) 0.1056(3) 0.0232(2) 0.0447(14) Uani 1 1 d . . .
H33 H 0.1306 0.1344 0.0076 0.054 Uiso 1 1 calc R . .
C34 C 0.313(2) 0.3112(14) 0.2401(11) 0.054(10) Uani 0.20 1 d P . .
H34 H 0.3405 0.3099 0.2080 0.064 Uiso 0.20 1 calc PR . .
C24A C 0.3112(9) 0.0654(16) 0.1463(9) 0.037(11) Uiso 0.25 1 d PGD A 2
C25A C 0.2659(14) 0.0108(12) 0.1505(9) 0.029(7) Uiso 0.25 1 d PG A 2
H25A H 0.2907 -0.0271 0.1411 0.034 Uiso 0.25 1 calc PR A 2
C26A C 0.1843(15) 0.0118(11) 0.1685(9) 0.024(7) Uiso 0.25 1 d PG A 2
H26A H 0.1534 -0.0255 0.1714 0.029 Uiso 0.25 1 calc PR A 2
C27A C 0.1480(11) 0.0672(14) 0.1823(9) 0.07(2) Uiso 0.25 1 d PG A 2
H27A H 0.0922 0.0679 0.1946 0.085 Uiso 0.25 1 calc PR A 2
C28A C 0.1933(16) 0.1218(11) 0.1780(10) 0.038(7) Uiso 0.25 1 d PG A 2
H28A H 0.1684 0.1597 0.1874 0.045 Uiso 0.25 1 calc PR A 2
C29A C 0.2748(15) 0.1208(13) 0.1600(9) 0.027(6) Uiso 0.25 1 d PG A 2


_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
Mn2 C1 1.814(7) . ?
Mn2 C3 1.824(6) . ?
Mn2 C2 1.838(7) . ?
Mn2 P3 2.2499(16) . ?
Mn2 P2 2.2565(17) . ?
Mn2 P1 2.2578(15) . ?
Cl1 C30 1.741(9) . ?
Cl2 C30 1.728(11) . ?
Cl3 C30 1.746(7) . ?
Cl4 C31 1.738(10) . ?
Cl5 C31 1.756(10) . ?
Cl6 C31 1.700(12) . ?
Cl7 C32 1.741(11) . ?
Cl8 C32 1.634(14) . ?
Cl9 C32 1.747(14) . ?
Cl10 C33 1.752(6) . ?
Cl11 C33 1.757(7) . ?
Cl12 C33 1.754(7) . ?
Cl13 C34 1.88(4) 4 ?
Cl13 C34 1.88(4) . ?
Cl14 C34 1.71(3) . ?
Cl15 C34 1.68(2) . ?
Cl15 C34 1.68(2) 4 ?
P1 C10 1.809(6) . ?
P1 C18 1.823(6) . ?
P1 C4 1.828(6) . ?
P2 C17 1.804(6) . ?
P2 C9 1.822(5) . ?
P2 C11 1.825(6) . ?
P3 C23 1.823(5) . ?
P3 C16 1.832(5) . ?
P3 C24 1.834(4) . ?
P3 C24A 1.838(14) . ?
F1 C25 1.357(8) . ?
F1A C29A 1.40(3) . ?
O1 C1 1.143(8) . ?
O2 C2 1.129(8) . ?
O3 C3 1.142(7) . ?
C4 C5 1.384(7) . ?
C4 C9 1.392(8) . ?
C5 C6 1.377(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(8) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.397(7) . ?
C11 C12 1.403(8) . ?
C12 C13 1.377(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.385(7) . ?
C18 C19 1.400(7) . ?
C19 C20 1.387(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C31 H31 1.0000 . ?
C32 H32 1.0000 . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?

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
C1 Mn2 C3 93.6(3) . . ?
C1 Mn2 C2 91.8(3) . . ?
C3 Mn2 C2 95.3(3) . . ?
C1 Mn2 P3 173.6(2) . . ?
C3 Mn2 P3 91.5(2) . . ?
C2 Mn2 P3 91.7(2) . . ?
C1 Mn2 P2 92.1(2) . . ?
C3 Mn2 P2 89.5(2) . . ?
C2 Mn2 P2 173.63(19) . . ?
P3 Mn2 P2 83.95(6) . . ?
C1 Mn2 P1 90.3(2) . . ?
C3 Mn2 P1 172.9(2) . . ?
C2 Mn2 P1 90.53(18) . . ?
P3 Mn2 P1 84.23(6) . . ?
P2 Mn2 P1 84.40(6) . . ?
C34 Cl13 C34 67.3(17) 4 . ?
C34 Cl15 C34 77(3) . 4 ?
C10 P1 C18 106.2(3) . . ?
C10 P1 C4 106.6(3) . . ?
C18 P1 C4 104.5(2) . . ?
C10 P1 Mn2 119.4(2) . . ?
C18 P1 Mn2 109.60(17) . . ?
C4 P1 Mn2 109.51(18) . . ?
C17 P2 C9 105.6(3) . . ?
C17 P2 C11 105.8(3) . . ?
C9 P2 C11 105.0(2) . . ?
C17 P2 Mn2 120.1(2) . . ?
C9 P2 Mn2 109.5(2) . . ?
C11 P2 Mn2 109.86(17) . . ?
C23 P3 C16 103.9(2) . . ?
C23 P3 C24 108.1(3) . . ?
C16 P3 C24 104.6(3) . . ?
C23 P3 C24A 104.3(10) . . ?
C16 P3 C24A 109.7(10) . . ?
C24 P3 C24A 5.5(13) . . ?
C23 P3 Mn2 110.18(18) . . ?
C16 P3 Mn2 110.40(17) . . ?
C24 P3 Mn2 118.5(2) . . ?
C24A P3 Mn2 117.3(8) . . ?
O1 C1 Mn2 179.3(8) . . ?
O2 C2 Mn2 178.4(6) . . ?
O3 C3 Mn2 177.8(6) . . ?
C5 C4 C9 119.7(5) . . ?
C5 C4 P1 124.2(5) . . ?
C9 C4 P1 116.1(4) . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 120.2(5) . . ?
C4 C9 P2 117.3(4) . . ?
C8 C9 P2 122.5(4) . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.4(5) . . ?
C16 C11 P2 116.8(4) . . ?
C12 C11 P2 123.7(4) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 P3 123.9(4) . . ?
C11 C16 P3 115.7(4) . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.6(5) . . ?
C23 C18 P1 117.1(4) . . ?
C19 C18 P1 123.2(4) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C18 C23 C22 120.7(5) . . ?
C18 C23 P3 116.3(4) . . ?
C22 C23 P3 122.9(4) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P3 117.6(6) . . ?
C29 C24 P3 122.3(6) . . ?
F1 C25 C26 116.8(7) . . ?
F1 C25 C24 123.2(7) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
Cl2 C30 Cl1 110.5(4) . . ?
Cl2 C30 Cl3 110.2(5) . . ?
Cl1 C30 Cl3 111.2(5) . . ?
Cl2 C30 H30 108.3 . . ?
Cl1 C30 H30 108.3 . . ?
Cl3 C30 H30 108.3 . . ?
Cl6 C31 Cl4 116.9(7) . . ?
Cl6 C31 Cl5 109.6(5) . . ?
Cl4 C31 Cl5 108.7(5) . . ?
Cl6 C31 H31 107.1 . . ?
Cl4 C31 H31 107.1 . . ?
Cl5 C31 H31 107.1 . . ?
Cl8 C32 Cl7 113.2(9) . . ?
Cl8 C32 Cl9 116.5(7) . . ?
Cl7 C32 Cl9 111.1(7) . . ?
Cl8 C32 H32 104.9 . . ?
Cl7 C32 H32 104.9 . . ?
Cl9 C32 H32 104.9 . . ?
Cl10 C33 Cl12 111.3(4) . . ?
Cl10 C33 Cl11 110.2(4) . . ?
Cl12 C33 Cl11 110.0(3) . . ?
Cl10 C33 H33 108.4 . . ?
Cl12 C33 H33 108.4 . . ?
Cl11 C33 H33 108.4 . . ?
Cl15 C34 Cl14 108.7(14) . . ?
Cl15 C34 Cl13 108(2) . . ?
Cl14 C34 Cl13 101.6(19) . . ?
Cl15 C34 H34 112.7 . . ?
Cl14 C34 H34 112.7 . . ?
Cl13 C34 H34 112.7 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A P3 127.2(19) . . ?
C29A C24A P3 112.6(19) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A F1A 112(2) . . ?
C24A C29A F1A 128(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
C1 Mn2 P1 C10 46.9(4) . . . . ?
C3 Mn2 P1 C10 170.3(17) . . . . ?
C2 Mn2 P1 C10 -44.8(4) . . . . ?
P3 Mn2 P1 C10 -136.5(3) . . . . ?
P2 Mn2 P1 C10 139.0(3) . . . . ?
C1 Mn2 P1 C18 169.7(3) . . . . ?
C3 Mn2 P1 C18 -66.9(17) . . . . ?
C2 Mn2 P1 C18 77.9(3) . . . . ?
P3 Mn2 P1 C18 -13.74(18) . . . . ?
P2 Mn2 P1 C18 -98.21(18) . . . . ?
C1 Mn2 P1 C4 -76.2(3) . . . . ?
C3 Mn2 P1 C4 47.2(17) . . . . ?
C2 Mn2 P1 C4 -168.0(3) . . . . ?
P3 Mn2 P1 C4 100.34(19) . . . . ?
P2 Mn2 P1 C4 15.87(19) . . . . ?
C1 Mn2 P2 C17 -46.6(3) . . . . ?
C3 Mn2 P2 C17 47.0(3) . . . . ?
C2 Mn2 P2 C17 -174.1(18) . . . . ?
P3 Mn2 P2 C17 138.5(3) . . . . ?
P1 Mn2 P2 C17 -136.7(3) . . . . ?
C1 Mn2 P2 C9 75.7(3) . . . . ?
C3 Mn2 P2 C9 169.3(3) . . . . ?
C2 Mn2 P2 C9 -51.7(18) . . . . ?
P3 Mn2 P2 C9 -99.15(19) . . . . ?
P1 Mn2 P2 C9 -14.38(19) . . . . ?
C1 Mn2 P2 C11 -169.5(3) . . . . ?
C3 Mn2 P2 C11 -75.9(3) . . . . ?
C2 Mn2 P2 C11 63.1(18) . . . . ?
P3 Mn2 P2 C11 15.66(17) . . . . ?
P1 Mn2 P2 C11 100.43(18) . . . . ?
C1 Mn2 P3 C23 46(2) . . . . ?
C3 Mn2 P3 C23 -171.9(3) . . . . ?
C2 Mn2 P3 C23 -76.5(2) . . . . ?
P2 Mn2 P3 C23 98.76(17) . . . . ?
P1 Mn2 P3 C23 13.81(17) . . . . ?
C1 Mn2 P3 C16 -68(2) . . . . ?
C3 Mn2 P3 C16 73.9(3) . . . . ?
C2 Mn2 P3 C16 169.2(2) . . . . ?
P2 Mn2 P3 C16 -15.45(17) . . . . ?
P1 Mn2 P3 C16 -100.41(18) . . . . ?
C1 Mn2 P3 C24 171(2) . . . . ?
C3 Mn2 P3 C24 -46.6(4) . . . . ?
C2 Mn2 P3 C24 48.7(4) . . . . ?
P2 Mn2 P3 C24 -136.0(4) . . . . ?
P1 Mn2 P3 C24 139.0(4) . . . . ?
C1 Mn2 P3 C24A 165(3) . . . . ?
C3 Mn2 P3 C24A -52.7(12) . . . . ?
C2 Mn2 P3 C24A 42.6(12) . . . . ?
P2 Mn2 P3 C24A -142.1(12) . . . . ?
P1 Mn2 P3 C24A 133.0(12) . . . . ?
C3 Mn2 C1 O1 85(78) . . . . ?
C2 Mn2 C1 O1 -10(78) . . . . ?
P3 Mn2 C1 O1 -133(76) . . . . ?
P2 Mn2 C1 O1 175(100) . . . . ?
P1 Mn2 C1 O1 -101(78) . . . . ?
C1 Mn2 C2 O2 -19(22) . . . . ?
C3 Mn2 C2 O2 -113(22) . . . . ?
P3 Mn2 C2 O2 155(22) . . . . ?
P2 Mn2 C2 O2 108(22) . . . . ?
P1 Mn2 C2 O2 71(22) . . . . ?
C1 Mn2 C3 O3 66(17) . . . . ?
C2 Mn2 C3 O3 158(17) . . . . ?
P3 Mn2 C3 O3 -110(17) . . . . ?
P2 Mn2 C3 O3 -26(17) . . . . ?
P1 Mn2 C3 O3 -57(18) . . . . ?
C10 P1 C4 C5 36.0(6) . . . . ?
C18 P1 C4 C5 -76.2(5) . . . . ?
Mn2 P1 C4 C5 166.5(5) . . . . ?
C10 P1 C4 C9 -145.6(5) . . . . ?
C18 P1 C4 C9 102.2(4) . . . . ?
Mn2 P1 C4 C9 -15.1(5) . . . . ?
C9 C4 C5 C6 0.9(9) . . . . ?
P1 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C7 -2.7(10) . . . . ?
C5 C6 C7 C8 2.7(10) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C5 C4 C9 C8 0.9(8) . . . . ?
P1 C4 C9 C8 -177.6(4) . . . . ?
C5 C4 C9 P2 -178.1(4) . . . . ?
P1 C4 C9 P2 3.3(6) . . . . ?
C7 C8 C9 C4 -0.8(9) . . . . ?
C7 C8 C9 P2 178.1(5) . . . . ?
C17 P2 C9 C4 140.5(5) . . . . ?
C11 P2 C9 C4 -108.0(5) . . . . ?
Mn2 P2 C9 C4 9.9(5) . . . . ?
C17 P2 C9 C8 -38.5(6) . . . . ?
C11 P2 C9 C8 73.0(5) . . . . ?
Mn2 P2 C9 C8 -169.1(4) . . . . ?
C17 P2 C11 C16 -144.3(4) . . . . ?
C9 P2 C11 C16 104.3(4) . . . . ?
Mn2 P2 C11 C16 -13.4(4) . . . . ?
C17 P2 C11 C12 38.8(5) . . . . ?
C9 P2 C11 C12 -72.6(5) . . . . ?
Mn2 P2 C11 C12 169.8(4) . . . . ?
C16 C11 C12 C13 1.0(8) . . . . ?
P2 C11 C12 C13 177.8(5) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C14 C15 C16 P3 -178.1(4) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
P2 C11 C16 C15 -177.3(4) . . . . ?
C12 C11 C16 P3 177.7(4) . . . . ?
P2 C11 C16 P3 0.7(5) . . . . ?
C23 P3 C16 C15 72.2(5) . . . . ?
C24 P3 C16 C15 -41.2(5) . . . . ?
C24A P3 C16 C15 -38.9(11) . . . . ?
Mn2 P3 C16 C15 -169.7(4) . . . . ?
C23 P3 C16 C11 -105.8(4) . . . . ?
C24 P3 C16 C11 140.9(4) . . . . ?
C24A P3 C16 C11 143.1(11) . . . . ?
Mn2 P3 C16 C11 12.3(4) . . . . ?
C10 P1 C18 C23 141.7(4) . . . . ?
C4 P1 C18 C23 -105.9(4) . . . . ?
Mn2 P1 C18 C23 11.4(4) . . . . ?
C10 P1 C18 C19 -39.4(5) . . . . ?
C4 P1 C18 C19 73.0(5) . . . . ?
Mn2 P1 C18 C19 -169.7(4) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
P1 C18 C19 C20 -178.5(4) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C23 -1.6(8) . . . . ?
C19 C18 C23 C22 -2.1(8) . . . . ?
P1 C18 C23 C22 176.8(4) . . . . ?
C19 C18 C23 P3 -179.0(4) . . . . ?
P1 C18 C23 P3 -0.1(5) . . . . ?
C21 C22 C23 C18 2.7(8) . . . . ?
C21 C22 C23 P3 179.4(4) . . . . ?
C16 P3 C23 C18 106.9(4) . . . . ?
C24 P3 C23 C18 -142.3(4) . . . . ?
C24A P3 C23 C18 -138.2(10) . . . . ?
Mn2 P3 C23 C18 -11.4(4) . . . . ?
C16 P3 C23 C22 -69.9(5) . . . . ?
C24 P3 C23 C22 40.9(5) . . . . ?
C24A P3 C23 C22 45.0(10) . . . . ?
Mn2 P3 C23 C22 171.8(4) . . . . ?
C23 P3 C24 C25 44.1(2) . . . . ?
C16 P3 C24 C25 154.44(19) . . . . ?
C24A P3 C24 C25 -2(10) . . . . ?
Mn2 P3 C24 C25 -82.1(2) . . . . ?
C23 P3 C24 C29 -140.7(2) . . . . ?
C16 P3 C24 C29 -30.4(3) . . . . ?
C24A P3 C24 C29 173(10) . . . . ?
Mn2 P3 C24 C29 93.1(2) . . . . ?
C29 C24 C25 F1 -179.1(5) . . . . ?
P3 C24 C25 F1 -3.8(3) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
P3 C24 C25 C26 175.3(3) . . . . ?
F1 C25 C26 C27 179.1(5) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
P3 C24 C29 C28 -175.0(3) . . . . ?
C34 Cl15 C34 Cl14 109(3) 4 . . . ?
C34 Cl15 C34 Cl13 0.000(1) 4 . . . ?
C34 Cl13 C34 Cl15 0.000(1) 4 . . . ?
C34 Cl13 C34 Cl14 -114(2) 4 . . . ?
C23 P3 C24A C25A 31.6(14) . . . . ?
C16 P3 C24A C25A 142.4(12) . . . . ?
C24 P3 C24A C25A 166(11) . . . . ?
Mn2 P3 C24A C25A -90.6(14) . . . . ?
C23 P3 C24A C29A -154.0(10) . . . . ?
C16 P3 C24A C29A -43.2(12) . . . . ?
C24 P3 C24A C29A -19(10) . . . . ?
Mn2 P3 C24A C29A 83.8(12) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
P3 C24A C25A C26A 174.0(19) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C27A C28A C29A F1A 179.2(19) . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
P3 C24A C29A C28A -174.9(16) . . . . ?
C25A C24A C29A F1A -179(2) . . . . ?
P3 C24A C29A F1A 6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.823
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.143
#===end
_database_code_depnum_ccdc_archive 'CCDC 1015287'
