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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4682
_database_code_depnum_ccdc_archive 'CCDC 1026726'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {d29258f1-b1eb-445b-b1b0-0f52f41b7200}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Mn2 O8 S2'
_chemical_formula_sum            'C22 H14 Mn2 O8 S2'
_chemical_formula_weight         580.33

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   9.6294(5)
_cell_length_b                   11.8965(6)
_cell_length_c                   12.0584(5)
_cell_angle_alpha                116.375(2)
_cell_angle_beta                 90.353(3)
_cell_angle_gamma                108.027(2)
_cell_volume                     1159.97(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7115
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5000
_reflns_number_gt                4329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0181P)²+2.8861P] 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         5000
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.028
_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 0.36936(5) 0.58863(5) -0.13082(4) 0.01494(11) Uani 1 1 d . . .
Mn2 Mn 0.06623(5) 0.69124(5) -0.17759(4) 0.01579(12) Uani 1 1 d . . .
S1 S 0.10644(8) 0.49854(8) -0.18989(7) 0.01595(16) Uani 1 1 d . . .
S2 S 0.32531(8) 0.79060(8) -0.08640(7) 0.01584(16) Uani 1 1 d . . .
O1 O 0.4047(3) 0.3265(2) -0.2131(2) 0.0299(6) Uani 1 1 d . . .
O2 O 0.4475(3) 0.5741(2) -0.3756(2) 0.0269(5) Uani 1 1 d . . .
O3 O 0.6897(3) 0.7337(3) -0.0278(2) 0.0298(6) Uani 1 1 d . . .
O4 O 0.2745(3) 0.5729(3) 0.1004(2) 0.0292(6) Uani 1 1 d . . .
O5 O 0.1623(3) 0.6343(3) -0.4279(2) 0.0321(6) Uani 1 1 d . . .
O6 O -0.2473(3) 0.5424(3) -0.3021(2) 0.0348(6) Uani 1 1 d . . .
O7 O -0.0138(3) 0.7364(3) 0.0758(2) 0.0282(5) Uani 1 1 d . . .
O8 O 0.0319(3) 0.9453(3) -0.1361(2) 0.0315(6) Uani 1 1 d . . .
C1 C 0.0341(3) 0.3483(3) -0.3354(3) 0.0165(6) Uani 1 1 d . . .
C2 C -0.1020(4) 0.2576(3) -0.3423(3) 0.0226(7) Uani 1 1 d . . .
H2A H -0.1554 0.2812 -0.2745 0.027 Uiso 1 1 calc R . .
C3 C -0.1606(4) 0.1331(4) -0.4473(3) 0.0258(7) Uani 1 1 d . . .
H3A H -0.2547 0.0731 -0.4511 0.031 Uiso 1 1 calc R . .
C4 C -0.0839(4) 0.0944(3) -0.5475(3) 0.0205(6) Uani 1 1 d . . .
C5 C 0.0507(4) 0.1868(3) -0.5405(3) 0.0232(7) Uani 1 1 d . . .
H5A H 0.1036 0.1640 -0.6087 0.028 Uiso 1 1 calc R . .
C6 C 0.1093(4) 0.3121(3) -0.4358(3) 0.0219(7) Uani 1 1 d . . .
H6A H 0.2018 0.3734 -0.4331 0.026 Uiso 1 1 calc R . .
C7 C -0.1442(4) -0.0437(4) -0.6590(3) 0.0286(8) Uani 1 1 d . . .
H7A H -0.0621 -0.0684 -0.6983 0.043 Uiso 1 1 calc R . .
H7B H -0.2119 -0.0438 -0.7201 0.043 Uiso 1 1 calc R . .
H7C H -0.1977 -0.1085 -0.6310 0.043 Uiso 1 1 calc R . .
C8 C 0.3600(3) 0.9048(3) 0.0777(3) 0.0180(6) Uani 1 1 d . . .
C9 C 0.4513(4) 0.9005(3) 0.1649(3) 0.0243(7) Uani 1 1 d . . .
H9A H 0.4920 0.8312 0.1383 0.029 Uiso 1 1 calc R . .
C10 C 0.4834(4) 0.9970(3) 0.2910(3) 0.0248(7) Uani 1 1 d . . .
H10A H 0.5448 0.9914 0.3490 0.030 Uiso 1 1 calc R . .
C11 C 0.4275(4) 1.1010(3) 0.3336(3) 0.0208(7) Uani 1 1 d . . .
C12 C 0.3394(3) 1.1059(3) 0.2451(3) 0.0209(7) Uani 1 1 d . . .
H12A H 0.3014 1.1769 0.2713 0.025 Uiso 1 1 calc R . .
C13 C 0.3056(3) 1.0101(3) 0.1198(3) 0.0202(6) Uani 1 1 d . . .
H13A H 0.2446 1.0162 0.0620 0.024 Uiso 1 1 calc R . .
C14 C 0.4630(4) 1.2036(3) 0.4711(3) 0.0255(7) Uani 1 1 d . . .
H14A H 0.4015 1.2594 0.4872 0.038 Uiso 1 1 calc R . .
H14B H 0.5678 1.2601 0.4925 0.038 Uiso 1 1 calc R . .
H14C H 0.4426 1.1576 0.5226 0.038 Uiso 1 1 calc R . .
C15 C 0.3893(3) 0.4267(3) -0.1823(3) 0.0201(6) Uani 1 1 d . . .
C16 C 0.4133(3) 0.5811(3) -0.2841(3) 0.0191(6) Uani 1 1 d . . .
C17 C 0.5663(4) 0.6780(3) -0.0655(3) 0.0194(6) Uani 1 1 d . . .
C18 C 0.3142(3) 0.5851(3) 0.0167(3) 0.0208(7) Uani 1 1 d . . .
C19 C 0.1268(3) 0.6572(3) -0.3330(3) 0.0205(6) Uani 1 1 d . . .
C20 C -0.1262(4) 0.5988(4) -0.2544(3) 0.0238(7) Uani 1 1 d . . .
C21 C 0.0163(3) 0.7199(3) -0.0196(3) 0.0189(6) Uani 1 1 d . . .
C22 C 0.0488(3) 0.8488(4) -0.1524(3) 0.0210(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C15 1.817(3) . ?
Mn1 C17 1.827(3) . ?
Mn1 C16 1.868(3) . ?
Mn1 C18 1.874(3) . ?
Mn1 S1 2.3845(8) . ?
Mn1 S2 2.3939(9) . ?
Mn2 C20 1.820(3) . ?
Mn2 C22 1.823(4) . ?
Mn2 C19 1.872(3) . ?
Mn2 C21 1.874(3) . ?
Mn2 S1 2.3823(9) . ?
Mn2 S2 2.4118(9) . ?
S1 C1 1.785(3) . ?
S2 C8 1.788(3) . ?
O1 C15 1.139(4) . ?
O2 C16 1.129(4) . ?
O3 C17 1.138(4) . ?
O4 C18 1.134(4) . ?
O5 C19 1.133(4) . ?
O6 C20 1.142(4) . ?
O7 C21 1.134(4) . ?
O8 C22 1.141(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(5) . ?
C4 C7 1.510(5) . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.395(4) . ?
C8 C13 1.395(4) . ?
C9 C10 1.396(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(5) . ?
C11 C14 1.514(4) . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C15 Mn1 C17 92.28(14) . . ?
C15 Mn1 C16 89.04(14) . . ?
C17 Mn1 C16 88.49(14) . . ?
C15 Mn1 C18 88.88(14) . . ?
C17 Mn1 C18 94.96(14) . . ?
C16 Mn1 C18 176.03(14) . . ?
C15 Mn1 S1 94.49(10) . . ?
C17 Mn1 S1 171.49(10) . . ?
C16 Mn1 S1 96.76(10) . . ?
C18 Mn1 S1 80.04(10) . . ?
C15 Mn1 S2 173.28(10) . . ?
C17 Mn1 S2 92.58(10) . . ?
C16 Mn1 S2 86.45(10) . . ?
C18 Mn1 S2 95.33(10) . . ?
S1 Mn1 S2 81.12(3) . . ?
C20 Mn2 C22 91.62(15) . . ?
C20 Mn2 C19 90.59(14) . . ?
C22 Mn2 C19 92.91(14) . . ?
C20 Mn2 C21 92.10(14) . . ?
C22 Mn2 C21 90.56(14) . . ?
C19 Mn2 C21 175.54(14) . . ?
C20 Mn2 S1 93.38(11) . . ?
C22 Mn2 S1 173.94(10) . . ?
C19 Mn2 S1 90.47(10) . . ?
C21 Mn2 S1 85.83(10) . . ?
C20 Mn2 S2 173.74(11) . . ?
C22 Mn2 S2 94.34(10) . . ?
C19 Mn2 S2 87.18(10) . . ?
C21 Mn2 S2 89.78(9) . . ?
S1 Mn2 S2 80.80(3) . . ?
C1 S1 Mn2 116.64(10) . . ?
C1 S1 Mn1 116.01(10) . . ?
Mn2 S1 Mn1 98.93(3) . . ?
C8 S2 Mn1 113.13(11) . . ?
C8 S2 Mn2 113.35(10) . . ?
Mn1 S2 Mn2 97.86(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 S1 124.6(2) . . ?
C2 C1 S1 116.5(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C7 121.2(3) . . ?
C3 C4 C7 121.2(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 S2 122.5(2) . . ?
C13 C8 S2 119.3(2) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C14 120.4(3) . . ?
C12 C11 C14 122.4(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Mn1 178.5(3) . . ?
O2 C16 Mn1 175.4(3) . . ?
O3 C17 Mn1 178.2(3) . . ?
O4 C18 Mn1 174.8(3) . . ?
O5 C19 Mn2 178.8(3) . . ?
O6 C20 Mn2 179.0(3) . . ?
O7 C21 Mn2 179.5(3) . . ?
O8 C22 Mn2 177.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4692
_database_code_depnum_ccdc_archive 'CCDC 1026727'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {977a523c-aa0c-4f44-bfcf-c8f010f95822}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Mn4 O12 S4, C22 H14 Mn2 O8 S2'
_chemical_formula_sum            'C62 H42 Mn6 O20 S6'
_chemical_formula_weight         1628.96

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.2008(3)
_cell_length_b                   31.5255(7)
_cell_length_c                   18.3025(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.572(1)
_cell_angle_gamma                90.00
_cell_volume                     6747.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38279
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.50
_reflns_number_total             15345
_reflns_number_gt                11059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0000P)²+48.0935P] 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         15345
_refine_ls_number_parameters     873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.030
_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
Mn1A Mn 0.15668(8) 0.20461(3) 0.50331(5) 0.0174(2) Uani 1 1 d . . .
S1A S 0.14993(12) 0.12948(4) 0.52293(8) 0.0150(3) Uani 1 1 d . . .
O1A O 0.1036(4) 0.29636(15) 0.4855(3) 0.0342(12) Uani 1 1 d . . .
O2A O 0.1223(5) 0.19381(17) 0.3375(3) 0.0384(13) Uani 1 1 d . . .
O3A O 0.4044(4) 0.21887(16) 0.5301(3) 0.0358(12) Uani 1 1 d . . .
C1A C 0.2351(5) 0.0954(2) 0.4833(3) 0.0204(13) Uani 1 1 d . . .
C2A C 0.3454(6) 0.1074(2) 0.4851(4) 0.0284(15) Uani 1 1 d . . .
H2AA H 0.3737 0.1344 0.5045 0.034 Uiso 1 1 calc R . .
C3A C 0.4144(6) 0.0798(2) 0.4585(4) 0.0300(16) Uani 1 1 d . . .
H3AA H 0.4897 0.0882 0.4597 0.036 Uiso 1 1 calc R . .
C4A C 0.3737(6) 0.0400(2) 0.4300(4) 0.0305(16) Uani 1 1 d . . .
C5A C 0.2648(7) 0.0286(2) 0.4286(4) 0.0320(16) Uani 1 1 d . . .
H5AA H 0.2364 0.0015 0.4095 0.038 Uiso 1 1 calc R . .
C6A C 0.1955(6) 0.0559(2) 0.4544(4) 0.0265(15) Uani 1 1 d . . .
H6AA H 0.1199 0.0475 0.4524 0.032 Uiso 1 1 calc R . .
C7A C 0.4498(7) 0.0107(2) 0.4000(4) 0.0372(18) Uani 1 1 d . . .
H7AA H 0.4310 -0.0188 0.4078 0.056 Uiso 1 1 calc R . .
H7AB H 0.5301 0.0162 0.4274 0.056 Uiso 1 1 calc R . .
H7AC H 0.4373 0.0159 0.3454 0.056 Uiso 1 1 calc R . .
C8A C 0.1274(5) 0.2614(2) 0.4925(4) 0.0229(14) Uani 1 1 d . . .
C9A C 0.1354(5) 0.1983(2) 0.4014(4) 0.0238(14) Uani 1 1 d . . .
C10A C 0.3084(6) 0.21214(19) 0.5198(3) 0.0210(13) Uani 1 1 d . . .
Mn1B Mn 0.19681(8) 0.12555(3) 0.65797(5) 0.0173(2) Uani 1 1 d . . .
S1B S -0.03887(13) 0.19414(5) 0.49658(8) 0.0169(3) Uani 1 1 d . . .
O1B O 0.2372(4) 0.11905(17) 0.8246(3) 0.0360(12) Uani 1 1 d . . .
O2B O 0.2167(5) 0.03224(15) 0.6556(3) 0.0412(13) Uani 1 1 d . . .
O3B O 0.4438(4) 0.13103(18) 0.6714(3) 0.0358(12) Uani 1 1 d . . .
C1B C -0.1402(5) 0.22205(19) 0.4211(3) 0.0190(13) Uani 1 1 d . . .
C2B C -0.1957(7) 0.2575(2) 0.4374(4) 0.0337(17) Uani 1 1 d . . .
H2BA H -0.1807 0.2676 0.4882 0.040 Uiso 1 1 calc R . .
C3B C -0.2739(7) 0.2781(2) 0.3776(4) 0.0348(18) Uani 1 1 d . . .
H3BA H -0.3111 0.3028 0.3883 0.042 Uiso 1 1 calc R . .
C4B C -0.2994(6) 0.2639(2) 0.3033(4) 0.0283(15) Uani 1 1 d . . .
C5B C -0.2423(6) 0.2287(2) 0.2893(4) 0.0299(16) Uani 1 1 d . . .
H5BA H -0.2572 0.2186 0.2385 0.036 Uiso 1 1 calc R . .
C6B C -0.1634(6) 0.2074(2) 0.3477(4) 0.0284(15) Uani 1 1 d . . .
H6BA H -0.1257 0.1829 0.3368 0.034 Uiso 1 1 calc R . .
C7B C -0.3877(7) 0.2868(3) 0.2410(4) 0.0375(18) Uani 1 1 d . . .
H7BA H -0.4058 0.2698 0.1942 0.056 Uiso 1 1 calc R . .
H7BB H -0.3572 0.3144 0.2315 0.056 Uiso 1 1 calc R . .
H7BC H -0.4572 0.2911 0.2567 0.056 Uiso 1 1 calc R . .
C8B C 0.2203(5) 0.1229(2) 0.7601(4) 0.0244(14) Uani 1 1 d . . .
C9B C 0.2070(6) 0.0681(2) 0.6568(4) 0.0242(14) Uani 1 1 d . . .
C10B C 0.3489(6) 0.1291(2) 0.6682(4) 0.0245(14) Uani 1 1 d . . .
Mn1C Mn -0.02844(8) 0.20846(3) 0.62751(5) 0.0185(2) Uani 1 1 d . . .
S1C S 0.16924(13) 0.20067(5) 0.63666(8) 0.0171(3) Uani 1 1 d . . .
O1C O 0.0036(5) 0.20929(18) 0.7941(3) 0.0446(14) Uani 1 1 d . . .
O2C O -0.2805(4) 0.21392(17) 0.5895(3) 0.0415(13) Uani 1 1 d . . .
O3C O -0.0132(5) 0.30212(15) 0.6269(3) 0.0405(13) Uani 1 1 d . . .
C1C C 0.2671(5) 0.2346(2) 0.7025(3) 0.0211(13) Uani 1 1 d . . .
C2C C 0.2931(7) 0.2267(2) 0.7802(4) 0.0331(17) Uani 1 1 d . . .
H2CA H 0.2576 0.2039 0.7985 0.040 Uiso 1 1 calc R . .
C3C C 0.3712(7) 0.2525(2) 0.8308(4) 0.0345(17) Uani 1 1 d . . .
H3CA H 0.3895 0.2464 0.8838 0.041 Uiso 1 1 calc R . .
C4C C 0.4229(6) 0.2863(2) 0.8074(4) 0.0303(16) Uani 1 1 d . . .
C5C C 0.3960(7) 0.2937(2) 0.7298(4) 0.0393(19) Uani 1 1 d . . .
H5CA H 0.4317 0.3167 0.7118 0.047 Uiso 1 1 calc R . .
C6C C 0.3181(7) 0.2685(2) 0.6771(4) 0.0342(17) Uani 1 1 d . . .
H6CA H 0.3002 0.2745 0.6242 0.041 Uiso 1 1 calc R . .
C7C C 0.5081(7) 0.3141(2) 0.8627(4) 0.0400(19) Uani 1 1 d . . .
H7CA H 0.5198 0.3034 0.9146 0.060 Uiso 1 1 calc R . .
H7CB H 0.4789 0.3432 0.8593 0.060 Uiso 1 1 calc R . .
H7CC H 0.5810 0.3138 0.8501 0.060 Uiso 1 1 calc R . .
C8C C -0.0089(6) 0.2095(2) 0.7302(4) 0.0299(16) Uani 1 1 d . . .
C9C C -0.1825(6) 0.2112(2) 0.6047(4) 0.0267(15) Uani 1 1 d . . .
C10C C -0.0184(7) 0.2662(2) 0.6256(4) 0.0293(15) Uani 1 1 d . . .
Mn1D Mn -0.05248(8) 0.11863(3) 0.49584(5) 0.01679(19) Uani 1 1 d . . .
S1D S -0.00704(12) 0.13301(5) 0.62848(8) 0.0161(3) Uani 1 1 d . . .
O1D O -0.3019(4) 0.12217(17) 0.4741(3) 0.0379(12) Uani 1 1 d . . .
O2D O -0.0597(5) 0.02792(15) 0.5340(3) 0.0436(14) Uani 1 1 d . . .
O3D O -0.0769(4) 0.09689(17) 0.3355(3) 0.0332(12) Uani 1 1 d . . .
C1D C -0.0866(6) 0.1028(2) 0.6785(4) 0.0224(13) Uani 1 1 d . . .
C2D C -0.0486(7) 0.0648(2) 0.7113(4) 0.0354(17) Uani 1 1 d . . .
H2DA H 0.0225 0.0540 0.7079 0.043 Uiso 1 1 calc R . .
C3D C -0.1111(7) 0.0418(3) 0.7492(5) 0.044(2) Uani 1 1 d . . .
H3DA H -0.0819 0.0155 0.7719 0.053 Uiso 1 1 calc R . .
C4D C -0.2156(7) 0.0562(2) 0.7551(4) 0.0384(18) Uani 1 1 d . . .
C5D C -0.2546(9) 0.0929(3) 0.7201(7) 0.069(3) Uani 1 1 d . . .
H5DA H -0.3272 0.1031 0.7216 0.083 Uiso 1 1 calc R . .
C6D C -0.1924(7) 0.1165(3) 0.6817(6) 0.060(3) Uani 1 1 d . . .
H6DA H -0.2229 0.1423 0.6575 0.072 Uiso 1 1 calc R . .
C7D C -0.2849(9) 0.0323(3) 0.7985(6) 0.061(3) Uani 1 1 d . . .
H7DA H -0.2885 0.0490 0.8429 0.091 Uiso 1 1 calc R . .
H7DB H -0.2485 0.0050 0.8155 0.091 Uiso 1 1 calc R . .
H7DC H -0.3625 0.0276 0.7652 0.091 Uiso 1 1 calc R . .
C8D C -0.2052(5) 0.1206(2) 0.4818(4) 0.0234(13) Uani 1 1 d . . .
C9D C -0.0535(6) 0.0626(2) 0.5173(4) 0.0235(14) Uani 1 1 d . . .
C10D C -0.0712(5) 0.10732(19) 0.3967(4) 0.0189(13) Uani 1 1 d . . .
Mn1E Mn -0.49762(8) 0.12136(3) -0.00059(5) 0.0190(2) Uani 1 1 d . A .
S1E S -0.35808(13) 0.06630(5) 0.03312(8) 0.0187(3) Uani 1 1 d . . .
O1E O -0.3427(5) 0.19583(17) 0.0522(3) 0.0484(15) Uani 1 1 d . A .
O2E O -0.4802(5) 0.1224(2) -0.1582(3) 0.0476(15) Uani 1 1 d . A .
O3E O -0.6799(5) 0.18596(17) -0.0414(3) 0.0435(14) Uani 1 1 d . A .
O4E O -0.6624(4) 0.04824(15) -0.0400(3) 0.0370(12) Uani 1 1 d . A .
C1E C -0.2292(10) 0.0750(5) 0.0068(7) 0.0212(16) Uani 0.50 1 d PG A 1
C2E C -0.1758(11) 0.0395(4) -0.0125(7) 0.044(5) Uani 0.50 1 d PG A 1
H2EA H -0.2019 0.0119 -0.0051 0.053 Uiso 0.50 1 calc PR A 1
C3E C -0.0843(11) 0.0444(4) -0.0429(8) 0.051(5) Uani 0.50 1 d PG A 1
H3EA H -0.0478 0.0202 -0.0561 0.061 Uiso 0.50 1 calc PR A 1
C4E C -0.0462(13) 0.0848(5) -0.0538(9) 0.029(3) Uani 0.50 1 d PG A 1
C5E C -0.0995(16) 0.1203(4) -0.0344(9) 0.037(5) Uani 0.50 1 d PG A 1
H5EA H -0.0735 0.1479 -0.0419 0.044 Uiso 0.50 1 calc PR A 1
C6E C -0.1911(13) 0.1154(4) -0.0041(8) 0.028(4) Uani 0.50 1 d PG A 1
H6EA H -0.2275 0.1396 0.0091 0.034 Uiso 0.50 1 calc PR A 1
C7E C 0.054(10) 0.094(3) -0.083(5) 0.053(6) Uani 0.50 1 d P A 1
H7EA H 0.1051 0.1139 -0.0498 0.079 Uiso 0.50 1 calc PR A 1
H7EB H 0.0271 0.1053 -0.1349 0.079 Uiso 0.50 1 calc PR A 1
H7EC H 0.0955 0.0670 -0.0846 0.079 Uiso 0.50 1 calc PR A 1
C1EA C -0.2277(9) 0.0797(5) 0.0073(7) 0.0212(16) Uani 0.50 1 d PG A 2
C2EA C -0.1404(10) 0.0498(3) 0.0239(6) 0.030(4) Uani 0.50 1 d PG A 2
H2EB H -0.1468 0.0251 0.0522 0.036 Uiso 0.50 1 calc PR A 2
C3EA C -0.0439(9) 0.0560(4) -0.0007(7) 0.039(4) Uani 0.50 1 d PG A 2
H3EB H 0.0157 0.0355 0.0107 0.046 Uiso 0.50 1 calc PR A 2
C4EA C -0.0346(12) 0.0921(5) -0.0421(9) 0.029(3) Uani 0.50 1 d PG A 2
C5EA C -0.1219(16) 0.1220(4) -0.0587(8) 0.032(5) Uani 0.50 1 d PG A 2
H5EB H -0.1155 0.1467 -0.0870 0.039 Uiso 0.50 1 calc PR A 2
C6EA C -0.2184(13) 0.1159(4) -0.0341(7) 0.025(4) Uani 0.50 1 d PG A 2
H6EB H -0.2780 0.1363 -0.0455 0.030 Uiso 0.50 1 calc PR A 2
C7EA C 0.065(10) 0.096(3) -0.080(5) 0.053(6) Uani 0.50 1 d P A 2
H7ED H 0.1358 0.0847 -0.0453 0.079 Uiso 0.50 1 calc PR A 2
H7EE H 0.0756 0.1254 -0.0921 0.079 Uiso 0.50 1 calc PR A 2
H7EF H 0.0457 0.0790 -0.1275 0.079 Uiso 0.50 1 calc PR A 2
C8E C -0.3971(6) 0.1667(2) 0.0317(4) 0.0284(15) Uani 1 1 d . . .
C9E C -0.4867(6) 0.1220(2) -0.0972(4) 0.0283(15) Uani 1 1 d . . .
C10E C -0.6116(6) 0.1601(2) -0.0243(4) 0.0279(15) Uani 1 1 d . . .
C11E C -0.6009(6) 0.0760(2) -0.0246(4) 0.0260(15) Uani 1 1 d . . .
Mn1F Mn -0.33447(8) 0.06508(3) 0.16727(5) 0.0194(2) Uani 1 1 d . A .
S1F S -0.48422(13) 0.11662(5) 0.13139(8) 0.0210(3) Uani 1 1 d . . .
O1F O -0.5030(5) -0.00649(17) 0.1362(3) 0.0473(15) Uani 1 1 d . A .
O2F O -0.3211(5) 0.06476(18) 0.3310(3) 0.0405(13) Uani 1 1 d . A .
O3F O -0.1437(5) 0.00405(19) 0.1952(3) 0.0469(15) Uani 1 1 d . A .
O4F O -0.1815(4) 0.14137(15) 0.1849(3) 0.0315(11) Uani 1 1 d . A .
C1F C -0.6137(6) 0.1033(2) 0.1516(4) 0.0232(14) Uani 1 1 d . A .
C2F C -0.7178(7) 0.1140(3) 0.1033(4) 0.053(3) Uani 1 1 d . . .
H2FA H -0.7219 0.1243 0.0537 0.064 Uiso 1 1 calc R A .
C3F C -0.8174(8) 0.1103(4) 0.1247(5) 0.060(3) Uani 1 1 d . A .
H3FA H -0.8878 0.1188 0.0900 0.072 Uiso 1 1 calc R . .
C4F C -0.8176(6) 0.0946(2) 0.1946(4) 0.0327(16) Uani 1 1 d . . .
C5F C -0.7118(7) 0.0849(3) 0.2433(5) 0.056(3) Uani 1 1 d . A .
H5FA H -0.7073 0.0752 0.2931 0.067 Uiso 1 1 calc R . .
C6F C -0.6113(7) 0.0889(3) 0.2223(5) 0.048(2) Uani 1 1 d . . .
H6FA H -0.5403 0.0815 0.2576 0.058 Uiso 1 1 calc R A .
C7F C -0.9246(7) 0.0915(3) 0.2185(5) 0.050(2) Uani 1 1 d . A .
H7FA H -0.9094 0.0751 0.2659 0.076 Uiso 1 1 calc R . .
H7FB H -0.9840 0.0773 0.1785 0.076 Uiso 1 1 calc R . .
H7FC H -0.9504 0.1201 0.2268 0.076 Uiso 1 1 calc R . .
C8F C -0.4413(6) 0.0211(2) 0.1477(4) 0.0268(15) Uani 1 1 d . . .
C9F C -0.3263(6) 0.0653(2) 0.2679(4) 0.0273(15) Uani 1 1 d . . .
C10F C -0.2166(6) 0.0279(2) 0.1840(4) 0.0271(15) Uani 1 1 d . . .
C11F C -0.2378(5) 0.1122(2) 0.1781(3) 0.0228(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C10A 1.805(7) . ?
Mn1A C9A 1.819(7) . ?
Mn1A C8A 1.825(7) . ?
Mn1A S1B 2.3766(18) . ?
Mn1A S1A 2.4004(17) . ?
Mn1A S1C 2.4046(17) . ?
S1A C1A 1.787(6) . ?
S1A Mn1B 2.3758(17) . ?
S1A Mn1D 2.4007(17) . ?
O1A C8A 1.138(8) . ?
O2A C9A 1.144(8) . ?
O3A C10A 1.151(8) . ?
C1A C6A 1.384(9) . ?
C1A C2A 1.389(9) . ?
C2A C3A 1.391(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.395(10) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.370(10) . ?
C4A C7A 1.520(9) . ?
C5A C6A 1.380(9) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
Mn1B C8B 1.810(7) . ?
Mn1B C10B 1.814(7) . ?
Mn1B C9B 1.815(6) . ?
Mn1B S1D 2.4015(17) . ?
Mn1B S1C 2.4080(17) . ?
S1B C1B 1.799(6) . ?
S1B Mn1D 2.3859(17) . ?
S1B Mn1C 2.4060(17) . ?
O1B C8B 1.146(7) . ?
O2B C9B 1.138(8) . ?
O3B C10B 1.145(8) . ?
C1B C6B 1.373(9) . ?
C1B C2B 1.382(9) . ?
C2B C3B 1.391(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.380(10) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.373(10) . ?
C4B C7B 1.512(9) . ?
C5B C6B 1.390(9) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
Mn1C C9C 1.808(7) . ?
Mn1C C10C 1.825(7) . ?
Mn1C C8C 1.826(7) . ?
Mn1C S1C 2.3822(18) . ?
Mn1C S1D 2.3924(17) . ?
S1C C1C 1.789(6) . ?
O1C C8C 1.135(8) . ?
O2C C9C 1.151(8) . ?
O3C C10C 1.135(8) . ?
C1C C6C 1.381(9) . ?
C1C C2C 1.388(9) . ?
C2C C3C 1.385(10) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.370(10) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.383(10) . ?
C4C C7C 1.509(9) . ?
C5C C6C 1.394(10) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
Mn1D C10D 1.798(6) . ?
Mn1D C8D 1.808(6) . ?
Mn1D C9D 1.810(7) . ?
Mn1D S1D 2.3747(17) . ?
S1D C1D 1.788(6) . ?
O1D C8D 1.149(8) . ?
O2D C9D 1.144(8) . ?
O3D C10D 1.150(7) . ?
C1D C2D 1.359(9) . ?
C1D C6D 1.378(9) . ?
C2D C3D 1.377(10) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.387(11) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.343(12) . ?
C4D C7D 1.514(10) . ?
C5D C6D 1.389(11) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
Mn1E C10E 1.808(7) . ?
Mn1E C9E 1.810(7) . ?
Mn1E C8E 1.867(7) . ?
Mn1E C11E 1.874(7) . ?
Mn1E S1F 2.3788(17) . ?
Mn1E S1E 2.3861(18) . ?
S1E C1E 1.792(12) . ?
S1E C1EA 1.834(12) . ?
S1E Mn1F 2.3895(17) . ?
O1E C8E 1.131(8) . ?
O2E C9E 1.142(8) . ?
O3E C10E 1.144(8) . ?
O4E C11E 1.134(8) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.3900 . ?
C4E C7E 1.50(13) . ?
C5E C6E 1.3900 . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C7E H7EA 0.9800 . ?
C7E H7EB 0.9800 . ?
C7E H7EC 0.9800 . ?
C1EA C2EA 1.3900 . ?
C1EA C6EA 1.3900 . ?
C2EA C3EA 1.3900 . ?
C2EA H2EB 0.9500 . ?
C3EA C4EA 1.3900 . ?
C3EA H3EB 0.9500 . ?
C4EA C5EA 1.3900 . ?
C4EA C7EA 1.57(13) . ?
C5EA C6EA 1.3900 . ?
C5EA H5EB 0.9500 . ?
C6EA H6EB 0.9500 . ?
C7EA H7ED 0.9800 . ?
C7EA H7EE 0.9800 . ?
C7EA H7EF 0.9800 . ?
Mn1F C10F 1.812(7) . ?
Mn1F C9F 1.816(7) . ?
Mn1F C8F 1.865(7) . ?
Mn1F C11F 1.872(7) . ?
Mn1F S1F 2.3929(18) . ?
S1F C1F 1.772(6) . ?
O1F C8F 1.131(8) . ?
O2F C9F 1.138(8) . ?
O3F C10F 1.138(8) . ?
O4F C11F 1.134(8) . ?
C1F C6F 1.365(9) . ?
C1F C2F 1.367(10) . ?
C2F C3F 1.385(11) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.373(11) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.376(11) . ?
C4F C7F 1.493(10) . ?
C5F C6F 1.391(11) . ?
C5F H5FA 0.9500 . ?
C6F H6FA 0.9500 . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 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
C10A Mn1A C9A 91.4(3) . . ?
C10A Mn1A C8A 92.8(3) . . ?
C9A Mn1A C8A 91.7(3) . . ?
C10A Mn1A S1B 173.6(2) . . ?
C9A Mn1A S1B 94.8(2) . . ?
C8A Mn1A S1B 88.2(2) . . ?
C10A Mn1A S1A 100.5(2) . . ?
C9A Mn1A S1A 92.5(2) . . ?
C8A Mn1A S1A 165.9(2) . . ?
S1B Mn1A S1A 78.11(6) . . ?
C10A Mn1A S1C 94.13(19) . . ?
C9A Mn1A S1C 169.7(2) . . ?
C8A Mn1A S1C 96.6(2) . . ?
S1B Mn1A S1C 79.51(6) . . ?
S1A Mn1A S1C 78.00(6) . . ?
C1A S1A Mn1B 113.3(2) . . ?
C1A S1A Mn1A 119.0(2) . . ?
Mn1B S1A Mn1A 101.46(6) . . ?
C1A S1A Mn1D 120.9(2) . . ?
Mn1B S1A Mn1D 97.80(6) . . ?
Mn1A S1A Mn1D 100.77(6) . . ?
C6A C1A C2A 119.0(6) . . ?
C6A C1A S1A 121.0(5) . . ?
C2A C1A S1A 119.9(5) . . ?
C1A C2A C3A 120.0(6) . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A C4A 120.4(6) . . ?
C2A C3A H3AA 119.8 . . ?
C4A C3A H3AA 119.8 . . ?
C5A C4A C3A 118.9(6) . . ?
C5A C4A C7A 121.5(7) . . ?
C3A C4A C7A 119.6(7) . . ?
C4A C5A C6A 121.0(7) . . ?
C4A C5A H5AA 119.5 . . ?
C6A C5A H5AA 119.5 . . ?
C5A C6A C1A 120.6(6) . . ?
C5A C6A H6AA 119.7 . . ?
C1A C6A H6AA 119.7 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A Mn1A 176.6(6) . . ?
O2A C9A Mn1A 179.3(6) . . ?
O3A C10A Mn1A 176.9(6) . . ?
C8B Mn1B C10B 92.3(3) . . ?
C8B Mn1B C9B 88.6(3) . . ?
C10B Mn1B C9B 89.5(3) . . ?
C8B Mn1B S1A 175.4(2) . . ?
C10B Mn1B S1A 92.3(2) . . ?
C9B Mn1B S1A 92.1(2) . . ?
C8B Mn1B S1D 94.9(2) . . ?
C10B Mn1B S1D 168.6(2) . . ?
C9B Mn1B S1D 99.5(2) . . ?
S1A Mn1B S1D 80.47(6) . . ?
C8B Mn1B S1C 100.8(2) . . ?
C10B Mn1B S1C 92.8(2) . . ?
C9B Mn1B S1C 170.3(2) . . ?
S1A Mn1B S1C 78.41(6) . . ?
S1D Mn1B S1C 77.25(6) . . ?
C1B S1B Mn1A 115.6(2) . . ?
C1B S1B Mn1D 116.9(2) . . ?
Mn1A S1B Mn1D 101.89(6) . . ?
C1B S1B Mn1C 120.1(2) . . ?
Mn1A S1B Mn1C 98.92(6) . . ?
Mn1D S1B Mn1C 100.18(6) . . ?
C6B C1B C2B 120.4(6) . . ?
C6B C1B S1B 119.5(5) . . ?
C2B C1B S1B 120.1(5) . . ?
C1B C2B C3B 118.5(6) . . ?
C1B C2B H2BA 120.7 . . ?
C3B C2B H2BA 120.7 . . ?
C4B C3B C2B 122.2(7) . . ?
C4B C3B H3BA 118.9 . . ?
C2B C3B H3BA 118.9 . . ?
C5B C4B C3B 117.6(6) . . ?
C5B C4B C7B 122.4(6) . . ?
C3B C4B C7B 120.0(6) . . ?
C4B C5B C6B 121.5(6) . . ?
C4B C5B H5BA 119.2 . . ?
C6B C5B H5BA 119.2 . . ?
C1B C6B C5B 119.7(6) . . ?
C1B C6B H6BA 120.2 . . ?
C5B C6B H6BA 120.2 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B Mn1B 176.4(6) . . ?
O2B C9B Mn1B 177.9(6) . . ?
O3B C10B Mn1B 177.1(6) . . ?
C9C Mn1C C10C 91.1(3) . . ?
C9C Mn1C C8C 93.3(3) . . ?
C10C Mn1C C8C 90.7(3) . . ?
C9C Mn1C S1C 170.6(2) . . ?
C10C Mn1C S1C 91.8(2) . . ?
C8C Mn1C S1C 95.6(2) . . ?
C9C Mn1C S1D 98.8(2) . . ?
C10C Mn1C S1D 169.7(2) . . ?
C8C Mn1C S1D 91.6(2) . . ?
S1C Mn1C S1D 77.92(6) . . ?
C9C Mn1C S1B 91.3(2) . . ?
C10C Mn1C S1B 98.8(2) . . ?
C8C Mn1C S1B 169.4(2) . . ?
S1C Mn1C S1B 79.37(6) . . ?
S1D Mn1C S1B 78.20(6) . . ?
C1C S1C Mn1C 117.0(2) . . ?
C1C S1C Mn1A 119.3(2) . . ?
Mn1C S1C Mn1A 98.81(6) . . ?
C1C S1C Mn1B 116.3(2) . . ?
Mn1C S1C Mn1B 101.81(6) . . ?
Mn1A S1C Mn1B 100.41(6) . . ?
C6C C1C C2C 119.3(6) . . ?
C6C C1C S1C 120.9(5) . . ?
C2C C1C S1C 119.8(5) . . ?
C3C C2C C1C 119.6(6) . . ?
C3C C2C H2CA 120.2 . . ?
C1C C2C H2CA 120.2 . . ?
C4C C3C C2C 122.4(7) . . ?
C4C C3C H3CA 118.8 . . ?
C2C C3C H3CA 118.8 . . ?
C3C C4C C5C 117.3(6) . . ?
C3C C4C C7C 122.2(7) . . ?
C5C C4C C7C 120.5(7) . . ?
C4C C5C C6C 121.9(7) . . ?
C4C C5C H5CA 119.0 . . ?
C6C C5C H5CA 119.0 . . ?
C1C C6C C5C 119.5(7) . . ?
C1C C6C H6CA 120.3 . . ?
C5C C6C H6CA 120.3 . . ?
C4C C7C H7CA 109.5 . . ?
C4C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C4C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
O1C C8C Mn1C 178.6(6) . . ?
O2C C9C Mn1C 178.4(6) . . ?
O3C C10C Mn1C 177.4(6) . . ?
C10D Mn1D C8D 91.9(3) . . ?
C10D Mn1D C9D 91.0(3) . . ?
C8D Mn1D C9D 89.6(3) . . ?
C10D Mn1D S1D 174.05(19) . . ?
C8D Mn1D S1D 94.0(2) . . ?
C9D Mn1D S1D 88.8(2) . . ?
C10D Mn1D S1B 101.1(2) . . ?
C8D Mn1D S1B 92.0(2) . . ?
C9D Mn1D S1B 167.7(2) . . ?
S1D Mn1D S1B 78.94(6) . . ?
C10D Mn1D S1A 93.65(19) . . ?
C8D Mn1D S1A 169.2(2) . . ?
C9D Mn1D S1A 99.5(2) . . ?
S1D Mn1D S1A 80.51(6) . . ?
S1B Mn1D S1A 77.93(6) . . ?
C1D S1D Mn1D 114.8(2) . . ?
C1D S1D Mn1C 117.4(2) . . ?
Mn1D S1D Mn1C 100.90(6) . . ?
C1D S1D Mn1B 120.8(2) . . ?
Mn1D S1D Mn1B 97.81(6) . . ?
Mn1C S1D Mn1B 101.71(6) . . ?
C2D C1D C6D 117.6(6) . . ?
C2D C1D S1D 121.9(5) . . ?
C6D C1D S1D 120.4(5) . . ?
C1D C2D C3D 121.3(7) . . ?
C1D C2D H2DA 119.4 . . ?
C3D C2D H2DA 119.4 . . ?
C2D C3D C4D 121.4(7) . . ?
C2D C3D H3DA 119.3 . . ?
C4D C3D H3DA 119.3 . . ?
C5D C4D C3D 117.0(7) . . ?
C5D C4D C7D 120.2(8) . . ?
C3D C4D C7D 122.8(8) . . ?
C4D C5D C6D 122.2(8) . . ?
C4D C5D H5DA 118.9 . . ?
C6D C5D H5DA 118.9 . . ?
C1D C6D C5D 120.5(7) . . ?
C1D C6D H6DA 119.8 . . ?
C5D C6D H6DA 119.8 . . ?
C4D C7D H7DA 109.5 . . ?
C4D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
O1D C8D Mn1D 178.7(6) . . ?
O2D C9D Mn1D 174.8(6) . . ?
O3D C10D Mn1D 173.7(6) . . ?
C10E Mn1E C9E 91.4(3) . . ?
C10E Mn1E C8E 87.1(3) . . ?
C9E Mn1E C8E 94.4(3) . . ?
C10E Mn1E C11E 92.3(3) . . ?
C9E Mn1E C11E 90.7(3) . . ?
C8E Mn1E C11E 174.9(3) . . ?
C10E Mn1E S1F 96.4(2) . . ?
C9E Mn1E S1F 171.6(2) . . ?
C8E Mn1E S1F 83.0(2) . . ?
C11E Mn1E S1F 92.1(2) . . ?
C10E Mn1E S1E 175.3(2) . . ?
C9E Mn1E S1E 90.9(2) . . ?
C8E Mn1E S1E 96.9(2) . . ?
C11E Mn1E S1E 83.5(2) . . ?
S1F Mn1E S1E 81.63(6) . . ?
C1E S1E C1EA 4.6(8) . . ?
C1E S1E Mn1E 115.8(5) . . ?
C1EA S1E Mn1E 111.9(4) . . ?
C1E S1E Mn1F 114.9(4) . . ?
C1EA S1E Mn1F 114.2(4) . . ?
Mn1E S1E Mn1F 98.36(6) . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E S1E 117.2(8) . . ?
C6E C1E S1E 122.3(9) . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2EA 120.0 . . ?
C3E C2E H2EA 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3EA 120.0 . . ?
C2E C3E H3EA 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C7E 116(4) . . ?
C3E C4E C7E 124(4) . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5EA 120.0 . . ?
C6E C5E H5EA 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6EA 120.0 . . ?
C1E C6E H6EA 120.0 . . ?
C4E C7E H7EA 109.5 . . ?
C4E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C4E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C2EA C1EA C6EA 120.0 . . ?
C2EA C1EA S1E 116.9(9) . . ?
C6EA C1EA S1E 122.8(9) . . ?
C1EA C2EA C3EA 120.0 . . ?
C1EA C2EA H2EB 120.0 . . ?
C3EA C2EA H2EB 120.0 . . ?
C4EA C3EA C2EA 120.0 . . ?
C4EA C3EA H3EB 120.0 . . ?
C2EA C3EA H3EB 120.0 . . ?
C3EA C4EA C5EA 120.0 . . ?
C3EA C4EA C7EA 120(4) . . ?
C5EA C4EA C7EA 120(3) . . ?
C6EA C5EA C4EA 120.0 . . ?
C6EA C5EA H5EB 120.0 . . ?
C4EA C5EA H5EB 120.0 . . ?
C5EA C6EA C1EA 120.0 . . ?
C5EA C6EA H6EB 120.0 . . ?
C1EA C6EA H6EB 120.0 . . ?
C4EA C7EA H7ED 109.5 . . ?
C4EA C7EA H7EE 109.5 . . ?
H7ED C7EA H7EE 109.5 . . ?
C4EA C7EA H7EF 109.5 . . ?
H7ED C7EA H7EF 109.5 . . ?
H7EE C7EA H7EF 109.5 . . ?
O1E C8E Mn1E 174.9(7) . . ?
O2E C9E Mn1E 179.8(8) . . ?
O3E C10E Mn1E 176.0(6) . . ?
O4E C11E Mn1E 178.8(6) . . ?
C10F Mn1F C9F 91.2(3) . . ?
C10F Mn1F C8F 91.7(3) . . ?
C9F Mn1F C8F 91.8(3) . . ?
C10F Mn1F C11F 92.8(3) . . ?
C9F Mn1F C11F 92.2(3) . . ?
C8F Mn1F C11F 173.9(3) . . ?
C10F Mn1F S1E 92.4(2) . . ?
C9F Mn1F S1E 176.2(2) . . ?
C8F Mn1F S1E 86.6(2) . . ?
C11F Mn1F S1E 89.08(19) . . ?
C10F Mn1F S1F 173.0(2) . . ?
C9F Mn1F S1F 95.3(2) . . ?
C8F Mn1F S1F 90.8(2) . . ?
C11F Mn1F S1F 84.2(2) . . ?
S1E Mn1F S1F 81.27(6) . . ?
C1F S1F Mn1E 114.8(2) . . ?
C1F S1F Mn1F 116.0(2) . . ?
Mn1E S1F Mn1F 98.47(6) . . ?
C6F C1F C2F 117.4(7) . . ?
C6F C1F S1F 119.9(6) . . ?
C2F C1F S1F 121.7(6) . . ?
C1F C2F C3F 121.6(7) . . ?
C1F C2F H2FA 119.2 . . ?
C3F C2F H2FA 119.2 . . ?
C4F C3F C2F 122.0(8) . . ?
C4F C3F H3FA 119.0 . . ?
C2F C3F H3FA 119.0 . . ?
C3F C4F C5F 115.6(7) . . ?
C3F C4F C7F 122.0(7) . . ?
C5F C4F C7F 122.2(7) . . ?
C4F C5F C6F 122.6(7) . . ?
C4F C5F H5FA 118.7 . . ?
C6F C5F H5FA 118.7 . . ?
C1F C6F C5F 120.6(7) . . ?
C1F C6F H6FA 119.7 . . ?
C5F C6F H6FA 119.7 . . ?
C4F C7F H7FA 109.5 . . ?
C4F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C4F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
O1F C8F Mn1F 177.5(6) . . ?
O2F C9F Mn1F 178.8(7) . . ?
O3F C10F Mn1F 178.7(7) . . ?
O4F C11F Mn1F 178.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.134
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4708
_database_code_depnum_ccdc_archive 'CCDC 1026728'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {1557952b-ac05-4b39-89fd-6fa279ebbac6}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H8 F6 Mn2 O8 S2'
_chemical_formula_sum            'C22 H8 F6 Mn2 O8 S2'
_chemical_formula_weight         688.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.5033(3)
_cell_length_b                   6.3460(2)
_cell_length_c                   17.4457(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.244(1)
_cell_angle_gamma                90.00
_cell_volume                     1249.09(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7171
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2840
_reflns_number_gt                2674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0200P)²+1.7901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2840
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.44594(2) 0.08425(4) 0.085421(14) 0.01239(8) Uani 1 1 d . . .
S1 S 0.56806(4) 0.21689(7) -0.00082(2) 0.01315(10) Uani 1 1 d . . .
O1 O 0.46120(13) 0.4755(2) 0.17972(8) 0.0240(3) Uani 1 1 d . . .
O2 O 0.23127(13) 0.2553(2) -0.02234(9) 0.0261(3) Uani 1 1 d . . .
O3 O 0.30267(13) -0.0955(3) 0.19318(8) 0.0272(3) Uani 1 1 d . . .
O4 O 0.65469(12) -0.1436(2) 0.18041(8) 0.0263(3) Uani 1 1 d . . .
F1 F 1.15384(13) 0.3132(4) 0.13722(12) 0.0786(7) Uani 1 1 d . . .
F2 F 1.09330(15) 0.6214(3) 0.15474(10) 0.0600(5) Uani 1 1 d . . .
F3 F 1.08911(13) 0.3905(3) 0.24103(8) 0.0533(5) Uani 1 1 d . . .
C1 C 0.71733(15) 0.2619(3) 0.04926(10) 0.0143(3) Uani 1 1 d . . .
C2 C 0.74064(17) 0.3318(3) 0.12632(11) 0.0191(4) Uani 1 1 d . . .
C3 C 0.85552(18) 0.3796(3) 0.16352(11) 0.0208(4) Uani 1 1 d . . .
C4 C 0.94832(16) 0.3588(3) 0.12414(11) 0.0193(4) Uani 1 1 d . . .
C5 C 0.92601(17) 0.2913(3) 0.04704(11) 0.0215(4) Uani 1 1 d . . .
C6 C 0.81134(17) 0.2446(3) 0.00967(11) 0.0189(4) Uani 1 1 d . . .
C7 C 1.07101(19) 0.4155(4) 0.16431(12) 0.0303(5) Uani 1 1 d . . .
C8 C 0.45900(16) 0.3244(3) 0.14361(10) 0.0173(4) Uani 1 1 d . . .
C9 C 0.31352(16) 0.1950(3) 0.01814(10) 0.0165(3) Uani 1 1 d . . .
C10 C 0.35536(16) -0.0285(3) 0.14976(10) 0.0177(4) Uani 1 1 d . . .
C11 C 0.57790(16) -0.0521(3) 0.14521(10) 0.0167(4) Uani 1 1 d . . .
H2 H 0.682(2) 0.350(4) 0.1537(13) 0.021(6) Uiso 1 1 d . . .
H6 H 0.798(2) 0.202(4) -0.0447(14) 0.024(6) Uiso 1 1 d . . .
H5 H 0.988(2) 0.276(4) 0.0193(14) 0.027(6) Uiso 1 1 d . . .
H3 H 0.869(2) 0.428(4) 0.2153(15) 0.033(7) 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 C10 1.8203(19) . ?
Mn1 C8 1.821(2) . ?
Mn1 C9 1.8695(19) . ?
Mn1 C11 1.8771(19) . ?
Mn1 S1 2.4008(5) 3_655 ?
Mn1 S1 2.4020(5) . ?
S1 C1 1.7912(18) . ?
S1 Mn1 2.4008(5) 3_655 ?
O1 C8 1.145(2) . ?
O2 C9 1.131(2) . ?
O3 C10 1.141(2) . ?
O4 C11 1.133(2) . ?
F1 C7 1.315(3) . ?
F2 C7 1.348(3) . ?
F3 C7 1.323(3) . ?
C1 C2 1.391(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.91(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.94(3) . ?
C4 C5 1.387(3) . ?
C4 C7 1.492(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.94(2) . ?
C6 H6 0.97(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Mn1 C8 88.86(8) . . ?
C10 Mn1 C9 92.33(8) . . ?
C8 Mn1 C9 90.22(8) . . ?
C10 Mn1 C11 88.52(8) . . ?
C8 Mn1 C11 96.09(8) . . ?
C9 Mn1 C11 173.64(8) . . ?
C10 Mn1 S1 95.07(6) . 3_655 ?
C8 Mn1 S1 175.74(6) . 3_655 ?
C9 Mn1 S1 87.97(6) . 3_655 ?
C11 Mn1 S1 85.68(6) . 3_655 ?
C10 Mn1 S1 177.36(6) . . ?
C8 Mn1 S1 93.51(6) . . ?
C9 Mn1 S1 88.82(6) . . ?
C11 Mn1 S1 90.07(5) . . ?
S1 Mn1 S1 82.599(17) 3_655 . ?
C1 S1 Mn1 111.70(6) . 3_655 ?
C1 S1 Mn1 111.87(6) . . ?
Mn1 S1 Mn1 97.401(17) 3_655 . ?
C2 C1 C6 118.75(16) . . ?
C2 C1 S1 120.53(14) . . ?
C6 C1 S1 120.50(14) . . ?
C3 C2 C1 120.54(17) . . ?
C3 C2 H2 117.9(14) . . ?
C1 C2 H2 121.6(14) . . ?
C4 C3 C2 120.24(18) . . ?
C4 C3 H3 120.8(16) . . ?
C2 C3 H3 119.0(16) . . ?
C3 C4 C5 119.74(18) . . ?
C3 C4 C7 119.63(18) . . ?
C5 C4 C7 120.61(18) . . ?
C6 C5 C4 120.12(18) . . ?
C6 C5 H5 118.9(15) . . ?
C4 C5 H5 120.9(15) . . ?
C5 C6 C1 120.59(17) . . ?
C5 C6 H6 118.6(14) . . ?
C1 C6 H6 120.8(14) . . ?
F1 C7 F3 108.8(2) . . ?
F1 C7 F2 105.4(2) . . ?
F3 C7 F2 104.20(19) . . ?
F1 C7 C4 113.42(19) . . ?
F3 C7 C4 113.20(18) . . ?
F2 C7 C4 111.16(19) . . ?
O1 C8 Mn1 176.60(16) . . ?
O2 C9 Mn1 177.48(17) . . ?
O3 C10 Mn1 176.56(16) . . ?
O4 C11 Mn1 176.59(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4908
_database_code_depnum_ccdc_archive 'CCDC 1026729'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {1b65e11c-788c-47a1-826a-a23e253a1be4}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H8 F2 Mn2 O8 S2'
_chemical_formula_sum            'C20 H8 F2 Mn2 O8 S2'
_chemical_formula_weight         588.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.5295(2)
_cell_length_b                   9.2910(9)
_cell_length_c                   15.0154(6)
_cell_angle_alpha                91.833(2)
_cell_angle_beta                 93.910(2)
_cell_angle_gamma                115.316(2)
_cell_volume                     1070.68(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4710
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4710
_reflns_number_gt                4496
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0001P)²+30.4474P] 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         4710
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2665
_refine_ls_wR_factor_gt          0.2654
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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
Mn1A Mn 0.72294(19) 0.62917(17) 0.54122(10) 0.0120(3) Uani 1 1 d . . .
S1A S 0.5485(3) 0.3550(3) 0.49123(16) 0.0124(5) Uani 1 1 d . . .
O1A O 1.0527(10) 0.6067(9) 0.5864(6) 0.0228(16) Uani 1 1 d . . .
O2A O 0.9349(10) 0.9717(9) 0.5952(5) 0.0223(16) Uani 1 1 d . . .
O3A O 0.6106(12) 0.5505(10) 0.7259(5) 0.0282(18) Uani 1 1 d . . .
O4A O 0.8071(12) 0.6643(10) 0.3498(5) 0.0284(19) Uani 1 1 d . . .
F1A F 0.5499(10) -0.1247(9) 0.7396(5) 0.0332(17) Uani 1 1 d . . .
C1A C 0.5422(13) 0.2149(12) 0.5732(6) 0.0143(18) Uani 1 1 d . . .
C2A C 0.3901(13) 0.0867(13) 0.5871(7) 0.020(2) Uani 1 1 d . . .
H2AA H 0.2827 0.0773 0.5589 0.024 Uiso 1 1 calc R . .
C3A C 0.3924(15) -0.0314(13) 0.6431(8) 0.026(2) Uani 1 1 d . . .
H3AA H 0.2884 -0.1231 0.6512 0.032 Uiso 1 1 calc R . .
C4A C 0.5498(15) -0.0100(12) 0.6858(7) 0.019(2) Uani 1 1 d . . .
C5A C 0.7023(16) 0.1187(14) 0.6748(8) 0.025(2) Uani 1 1 d . . .
H5AA H 0.8086 0.1303 0.7054 0.030 Uiso 1 1 calc R . .
C6A C 0.6987(14) 0.2327(13) 0.6177(8) 0.024(2) Uani 1 1 d . . .
H6AA H 0.8036 0.3231 0.6090 0.028 Uiso 1 1 calc R . .
C7A C 0.9230(14) 0.6093(12) 0.5686(7) 0.017(2) Uani 1 1 d . . .
C8A C 0.8469(13) 0.8410(13) 0.5734(7) 0.018(2) Uani 1 1 d . . .
C9A C 0.6523(12) 0.5825(11) 0.6567(7) 0.0131(18) Uani 1 1 d . . .
C10A C 0.7747(12) 0.6548(11) 0.4228(7) 0.0148(19) Uani 1 1 d . . .
Mn1B Mn 1.20847(19) 0.62660(17) 0.95967(10) 0.0123(3) Uani 1 1 d . . .
S1B S 0.9429(3) 0.6385(3) 0.99338(16) 0.0119(5) Uani 1 1 d . . .
O1B O 1.3935(11) 0.9562(10) 0.9056(6) 0.0274(18) Uani 1 1 d . . .
O2B O 1.5284(10) 0.6020(10) 0.9180(6) 0.0258(17) Uani 1 1 d . . .
O3B O 1.0281(12) 0.5053(10) 0.7751(5) 0.0287(18) Uani 1 1 d . . .
O4B O 1.3582(11) 0.7102(10) 1.1514(5) 0.0258(17) Uani 1 1 d . . .
F1B F 0.9888(10) 1.1673(7) 1.2372(4) 0.0266(15) Uani 1 1 d . . .
C1B C 0.9686(13) 0.7924(11) 1.0770(7) 0.0155(19) Uani 1 1 d . . .
C2B C 1.1142(14) 0.9416(13) 1.0810(7) 0.020(2) Uani 1 1 d . . .
H2BA H 1.2087 0.9567 1.0465 0.024 Uiso 1 1 calc R . .
C3B C 1.1187(14) 1.0668(12) 1.1359(8) 0.021(2) Uani 1 1 d . . .
H3BA H 1.2151 1.1687 1.1379 0.026 Uiso 1 1 calc R . .
C4B C 0.9866(16) 1.0438(12) 1.1860(7) 0.021(2) Uani 1 1 d . . .
C5B C 0.8423(16) 0.8961(13) 1.1851(8) 0.025(2) Uani 1 1 d . . .
H5BA H 0.7508 0.8818 1.2217 0.030 Uiso 1 1 calc R . .
C6B C 0.8358(15) 0.7715(13) 1.1301(9) 0.026(2) Uani 1 1 d . . .
H6BA H 0.7386 0.6702 1.1288 0.031 Uiso 1 1 calc R . .
C7B C 1.3172(14) 0.8301(13) 0.9272(7) 0.019(2) Uani 1 1 d . . .
C8B C 1.4023(14) 0.6067(12) 0.9338(6) 0.017(2) Uani 1 1 d . . .
C9B C 1.0998(13) 0.5530(11) 0.8445(7) 0.0132(18) Uani 1 1 d . . .
C10B C 1.3023(12) 0.6827(11) 1.0787(7) 0.0133(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C7A 1.815(11) . ?
Mn1A C8A 1.820(11) . ?
Mn1A C10A 1.859(11) . ?
Mn1A C9A 1.877(10) . ?
Mn1A S1A 2.398(3) . ?
Mn1A S1A 2.401(3) 2_666 ?
S1A C1A 1.807(10) . ?
S1A Mn1A 2.401(3) 2_666 ?
O1A C7A 1.130(13) . ?
O2A C8A 1.144(13) . ?
O3A C9A 1.129(13) . ?
O4A C10A 1.146(13) . ?
F1A C4A 1.358(12) . ?
C1A C2A 1.370(14) . ?
C1A C6A 1.392(15) . ?
C2A C3A 1.409(15) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.378(16) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.364(16) . ?
C5A C6A 1.393(16) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
Mn1B C8B 1.806(11) . ?
Mn1B C7B 1.815(11) . ?
Mn1B C9B 1.866(10) . ?
Mn1B C10B 1.870(10) . ?
Mn1B S1B 2.397(3) 2_767 ?
Mn1B S1B 2.401(3) . ?
S1B C1B 1.802(10) . ?
S1B Mn1B 2.397(3) 2_767 ?
O1B C7B 1.141(14) . ?
O2B C8B 1.137(13) . ?
O3B C9B 1.143(13) . ?
O4B C10B 1.136(13) . ?
F1B C4B 1.354(11) . ?
C1B C6B 1.380(16) . ?
C1B C2B 1.407(14) . ?
C2B C3B 1.389(14) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.342(16) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.396(15) . ?
C5B C6B 1.380(16) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 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
C7A Mn1A C8A 86.9(5) . . ?
C7A Mn1A C10A 89.7(4) . . ?
C8A Mn1A C10A 93.0(4) . . ?
C7A Mn1A C9A 92.3(4) . . ?
C8A Mn1A C9A 92.7(4) . . ?
C10A Mn1A C9A 174.1(4) . . ?
C7A Mn1A S1A 96.3(3) . . ?
C8A Mn1A S1A 176.1(3) . . ?
C10A Mn1A S1A 84.8(3) . . ?
C9A Mn1A S1A 89.4(3) . . ?
C7A Mn1A S1A 177.4(3) . 2_666 ?
C8A Mn1A S1A 94.9(3) . 2_666 ?
C10A Mn1A S1A 92.2(3) . 2_666 ?
C9A Mn1A S1A 85.8(3) . 2_666 ?
S1A Mn1A S1A 81.98(9) . 2_666 ?
C1A S1A Mn1A 114.2(3) . . ?
C1A S1A Mn1A 114.3(3) . 2_666 ?
Mn1A S1A Mn1A 98.02(9) . 2_666 ?
C2A C1A C6A 120.0(9) . . ?
C2A C1A S1A 121.5(8) . . ?
C6A C1A S1A 118.3(8) . . ?
C1A C2A C3A 120.2(10) . . ?
C1A C2A H2AA 119.9 . . ?
C3A C2A H2AA 119.9 . . ?
C4A C3A C2A 118.1(10) . . ?
C4A C3A H3AA 120.9 . . ?
C2A C3A H3AA 120.9 . . ?
F1A C4A C5A 119.8(10) . . ?
F1A C4A C3A 117.5(10) . . ?
C5A C4A C3A 122.7(10) . . ?
C4A C5A C6A 118.6(11) . . ?
C4A C5A H5AA 120.7 . . ?
C6A C5A H5AA 120.7 . . ?
C1A C6A C5A 120.3(10) . . ?
C1A C6A H6AA 119.8 . . ?
C5A C6A H6AA 119.8 . . ?
O1A C7A Mn1A 175.8(9) . . ?
O2A C8A Mn1A 175.0(9) . . ?
O3A C9A Mn1A 178.0(9) . . ?
O4A C10A Mn1A 177.0(9) . . ?
C8B Mn1B C7B 86.3(5) . . ?
C8B Mn1B C9B 92.9(4) . . ?
C7B Mn1B C9B 92.0(4) . . ?
C8B Mn1B C10B 88.9(4) . . ?
C7B Mn1B C10B 93.1(4) . . ?
C9B Mn1B C10B 174.7(4) . . ?
C8B Mn1B S1B 96.0(3) . 2_767 ?
C7B Mn1B S1B 177.4(3) . 2_767 ?
C9B Mn1B S1B 89.0(3) . 2_767 ?
C10B Mn1B S1B 85.9(3) . 2_767 ?
C8B Mn1B S1B 177.1(3) . . ?
C7B Mn1B S1B 96.4(3) . . ?
C9B Mn1B S1B 86.0(3) . . ?
C10B Mn1B S1B 91.9(3) . . ?
S1B Mn1B S1B 81.24(9) 2_767 . ?
C1B S1B Mn1B 113.6(4) . 2_767 ?
C1B S1B Mn1B 115.0(3) . . ?
Mn1B S1B Mn1B 98.76(9) 2_767 . ?
C6B C1B C2B 119.3(10) . . ?
C6B C1B S1B 120.0(8) . . ?
C2B C1B S1B 120.2(8) . . ?
C3B C2B C1B 119.4(10) . . ?
C3B C2B H2BA 120.3 . . ?
C1B C2B H2BA 120.3 . . ?
C4B C3B C2B 120.0(10) . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B F1B 119.8(10) . . ?
C3B C4B C5B 122.0(10) . . ?
F1B C4B C5B 118.2(10) . . ?
C6B C5B C4B 118.5(11) . . ?
C6B C5B H5BA 120.7 . . ?
C4B C5B H5BA 120.7 . . ?
C1B C6B C5B 120.8(10) . . ?
C1B C6B H6BA 119.6 . . ?
C5B C6B H6BA 119.6 . . ?
O1B C7B Mn1B 176.0(10) . . ?
O2B C8B Mn1B 176.7(10) . . ?
O3B C9B Mn1B 177.7(9) . . ?
O4B C10B Mn1B 177.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.270
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4602
_database_code_depnum_ccdc_archive 'CCDC 1026730'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {68060863-b548-4890-ac00-efdfb2186993}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H8 Cl2 Mn2 O8 S2'
_chemical_formula_sum            'C20 H8 Cl2 Mn2 O8 S2'
_chemical_formula_weight         621.16

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'
S S 0.1246 0.1234 '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'
Mn Mn 0.3368 0.7283 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.2467(3)
_cell_length_b                   8.8721(3)
_cell_length_c                   9.5582(3)
_cell_angle_alpha                66.959(2)
_cell_angle_beta                 66.175(2)
_cell_angle_gamma                65.853(1)
_cell_volume                     561.93(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3755
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.52
_reflns_number_total             2554
_reflns_number_gt                2451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0105P)²+0.5440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2554
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.62660(3) -0.22622(3) 1.03572(3) 0.01311(8) Uani 1 1 d . . .
S1 S 0.60403(5) 0.02551(5) 0.81667(5) 0.01412(9) Uani 1 1 d . . .
Cl1 Cl 1.33336(6) 0.24922(6) 0.43614(6) 0.02775(12) Uani 1 1 d . . .
O1 O 0.33606(19) -0.28708(18) 0.96906(17) 0.0293(3) Uani 1 1 d . . .
O2 O 0.65049(19) -0.53988(17) 1.30500(16) 0.0291(3) Uani 1 1 d . . .
O3 O 0.92001(18) -0.46088(16) 0.84671(16) 0.0238(3) Uani 1 1 d . . .
O4 O 0.90400(19) -0.14393(17) 1.10136(17) 0.0267(3) Uani 1 1 d . . .
C1 C 0.8155(2) 0.0820(2) 0.71326(19) 0.0153(3) Uani 1 1 d . . .
C2 C 0.8042(2) 0.2502(2) 0.6206(2) 0.0203(4) Uani 1 1 d . . .
H2 H 0.691(3) 0.331(3) 0.614(3) 0.030(6) Uiso 1 1 d . . .
C3 C 0.9631(3) 0.3006(2) 0.5322(2) 0.0220(4) Uani 1 1 d . . .
H3 H 0.953(3) 0.416(3) 0.469(3) 0.037(6) Uiso 1 1 d . . .
C4 C 1.1346(2) 0.1813(2) 0.5368(2) 0.0187(3) Uani 1 1 d . . .
C5 C 1.1505(2) 0.0118(2) 0.6210(2) 0.0196(3) Uani 1 1 d . . .
H5 H 1.268(3) -0.065(3) 0.618(3) 0.028(6) Uiso 1 1 d . . .
C6 C 0.9901(2) -0.0372(2) 0.7089(2) 0.0184(3) Uani 1 1 d . . .
H6 H 1.003(3) -0.156(3) 0.767(3) 0.030(6) Uiso 1 1 d . . .
C7 C 0.4432(2) -0.2620(2) 0.9953(2) 0.0183(3) Uani 1 1 d . . .
C8 C 0.6352(2) -0.4154(2) 1.2051(2) 0.0194(3) Uani 1 1 d . . .
C9 C 0.8068(2) -0.3652(2) 0.9151(2) 0.0177(3) Uani 1 1 d . . .
C10 C 0.7999(2) -0.1745(2) 1.0759(2) 0.0175(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C9 1.8135(17) . ?
Mn1 C8 1.8197(18) . ?
Mn1 C7 1.8703(18) . ?
Mn1 C10 1.8763(18) . ?
Mn1 S1 2.3918(5) . ?
Mn1 S1 2.4098(4) 2_657 ?
S1 C1 1.7897(17) . ?
S1 Mn1 2.4097(4) 2_657 ?
Cl1 C4 1.7478(17) . ?
O1 C7 1.130(2) . ?
O2 C8 1.143(2) . ?
O3 C9 1.145(2) . ?
O4 C10 1.131(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.393(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.93(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.96(2) . ?
C4 C5 1.380(2) . ?
C5 C6 1.390(2) . ?
C5 H5 0.93(2) . ?
C6 H6 0.97(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Mn1 C8 87.10(7) . . ?
C9 Mn1 C7 90.63(7) . . ?
C8 Mn1 C7 91.98(8) . . ?
C9 Mn1 C10 92.61(7) . . ?
C8 Mn1 C10 90.53(8) . . ?
C7 Mn1 C10 175.99(7) . . ?
C9 Mn1 S1 94.39(5) . . ?
C8 Mn1 S1 178.04(5) . . ?
C7 Mn1 S1 86.74(5) . . ?
C10 Mn1 S1 90.66(5) . . ?
C9 Mn1 S1 176.02(5) . 2_657 ?
C8 Mn1 S1 96.33(5) . 2_657 ?
C7 Mn1 S1 91.26(5) . 2_657 ?
C10 Mn1 S1 85.36(5) . 2_657 ?
S1 Mn1 S1 82.219(16) . 2_657 ?
C1 S1 Mn1 114.03(6) . . ?
C1 S1 Mn1 111.74(5) . 2_657 ?
Mn1 S1 Mn1 97.782(16) . 2_657 ?
C6 C1 C2 118.60(15) . . ?
C6 C1 S1 123.14(13) . . ?
C2 C1 S1 117.96(13) . . ?
C3 C2 C1 120.92(16) . . ?
C3 C2 H2 117.9(15) . . ?
C1 C2 H2 121.1(15) . . ?
C4 C3 C2 119.14(16) . . ?
C4 C3 H3 120.9(15) . . ?
C2 C3 H3 120.0(15) . . ?
C5 C4 C3 121.21(16) . . ?
C5 C4 Cl1 119.93(14) . . ?
C3 C4 Cl1 118.85(13) . . ?
C4 C5 C6 119.02(16) . . ?
C4 C5 H5 118.9(14) . . ?
C6 C5 H5 122.1(14) . . ?
C5 C6 C1 120.95(16) . . ?
C5 C6 H6 118.4(14) . . ?
C1 C6 H6 120.6(14) . . ?
O1 C7 Mn1 178.13(15) . . ?
O2 C8 Mn1 175.49(16) . . ?
O3 C9 Mn1 176.00(15) . . ?
O4 C10 Mn1 179.46(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4630
_database_code_depnum_ccdc_archive 'CCDC 1026731'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {14939af1-03c6-40db-a6c1-877f0c0c773b}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Mn2 O10 S2'
_chemical_formula_sum            'C22 H14 Mn2 O10 S2'
_chemical_formula_weight         612.33

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.5593(3)
_cell_length_b                   9.4284(3)
_cell_length_c                   12.5227(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.598(2)
_cell_angle_gamma                90.00
_cell_volume                     1216.71(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7160
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.54
_reflns_number_total             2791
_reflns_number_gt                2546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0201P)²+1.0039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2791
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.91714(2) 0.16794(3) 0.49927(2) 0.01391(8) Uani 1 1 d . . .
S1 S 1.11020(4) 0.05428(4) 0.59651(3) 0.01468(10) Uani 1 1 d . . .
O1 O 1.59318(13) 0.37760(16) 0.59178(12) 0.0304(3) Uani 1 1 d . . .
O2 O 1.06966(14) 0.24530(15) 0.33171(11) 0.0267(3) Uani 1 1 d . . .
O3 O 0.96955(16) 0.44656(15) 0.60836(12) 0.0328(3) Uani 1 1 d . . .
O4 O 0.81239(14) 0.08952(17) 0.69572(11) 0.0301(3) Uani 1 1 d . . .
O5 O 0.66868(13) 0.27166(16) 0.36297(12) 0.0294(3) Uani 1 1 d . . .
C1 C 1.25186(16) 0.15409(18) 0.58902(14) 0.0171(3) Uani 1 1 d . . .
C2 C 1.27825(19) 0.2768(2) 0.65167(15) 0.0229(4) Uani 1 1 d . . .
H2 H 1.220(2) 0.306(3) 0.6967(19) 0.035(6) Uiso 1 1 d . . .
C3 C 1.39059(19) 0.3548(2) 0.65467(16) 0.0237(4) Uani 1 1 d . . .
H3 H 1.405(2) 0.439(2) 0.6961(17) 0.023(5) Uiso 1 1 d . . .
C4 C 1.47919(18) 0.3102(2) 0.59518(15) 0.0216(4) Uani 1 1 d . . .
C5 C 1.4536(2) 0.1883(2) 0.5326(2) 0.0327(5) Uani 1 1 d . . .
H5 H 1.510(3) 0.157(3) 0.491(2) 0.043(7) Uiso 1 1 d . . .
C6 C 1.34124(19) 0.1115(2) 0.52939(18) 0.0276(4) Uani 1 1 d . . .
H6 H 1.326(2) 0.026(3) 0.486(2) 0.041(7) Uiso 1 1 d . . .
C7 C 1.6228(2) 0.5035(2) 0.65576(19) 0.0292(4) Uani 1 1 d . . .
H7C H 1.628(2) 0.483(3) 0.735(2) 0.043(7) Uiso 1 1 d . . .
H7B H 1.707(3) 0.534(3) 0.646(2) 0.038(7) Uiso 1 1 d . . .
H7A H 1.556(3) 0.576(3) 0.630(2) 0.038(7) Uiso 1 1 d . . .
C8 C 1.00977(17) 0.21765(18) 0.39324(14) 0.0175(3) Uani 1 1 d . . .
C9 C 0.95198(18) 0.33891(19) 0.56619(15) 0.0207(4) Uani 1 1 d . . .
C10 C 0.84751(18) 0.11468(19) 0.61844(15) 0.0197(4) Uani 1 1 d . . .
C11 C 0.76343(18) 0.23235(19) 0.41694(15) 0.0200(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C9 1.8170(19) . ?
Mn1 C11 1.8265(19) . ?
Mn1 C10 1.8704(18) . ?
Mn1 C8 1.8725(18) . ?
Mn1 S1 2.3884(5) . ?
Mn1 S1 2.4002(5) 3_756 ?
S1 C1 1.7869(18) . ?
S1 Mn1 2.4002(5) 3_756 ?
O1 C4 1.370(2) . ?
O1 C7 1.428(2) . ?
O2 C8 1.129(2) . ?
O3 C9 1.140(2) . ?
O4 C10 1.134(2) . ?
O5 C11 1.140(2) . ?
C1 C6 1.384(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.96(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.94(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.92(3) . ?
C6 H6 0.96(3) . ?
C7 H7C 1.00(3) . ?
C7 H7B 0.96(3) . ?
C7 H7A 0.98(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Mn1 C11 91.77(8) . . ?
C9 Mn1 C10 86.87(8) . . ?
C11 Mn1 C10 94.82(8) . . ?
C9 Mn1 C8 91.17(8) . . ?
C11 Mn1 C8 93.09(8) . . ?
C10 Mn1 C8 171.91(8) . . ?
C9 Mn1 S1 95.65(6) . . ?
C11 Mn1 S1 172.55(6) . . ?
C10 Mn1 S1 85.02(6) . . ?
C8 Mn1 S1 87.36(5) . . ?
C9 Mn1 S1 174.32(6) . 3_756 ?
C11 Mn1 S1 90.74(6) . 3_756 ?
C10 Mn1 S1 97.99(6) . 3_756 ?
C8 Mn1 S1 83.60(5) . 3_756 ?
S1 Mn1 S1 81.916(17) . 3_756 ?
C1 S1 Mn1 111.60(6) . . ?
C1 S1 Mn1 116.37(6) . 3_756 ?
Mn1 S1 Mn1 98.084(17) . 3_756 ?
C4 O1 C7 117.05(16) . . ?
C6 C1 C2 117.97(17) . . ?
C6 C1 S1 123.54(14) . . ?
C2 C1 S1 118.37(14) . . ?
C3 C2 C1 121.33(17) . . ?
C3 C2 H2 119.2(15) . . ?
C1 C2 H2 119.4(15) . . ?
C4 C3 C2 119.92(17) . . ?
C4 C3 H3 120.6(13) . . ?
C2 C3 H3 119.4(13) . . ?
O1 C4 C3 125.32(17) . . ?
O1 C4 C5 115.59(17) . . ?
C3 C4 C5 119.09(17) . . ?
C6 C5 C4 120.76(19) . . ?
C6 C5 H5 118.3(17) . . ?
C4 C5 H5 120.9(17) . . ?
C5 C6 C1 120.92(18) . . ?
C5 C6 H6 119.2(15) . . ?
C1 C6 H6 119.8(15) . . ?
O1 C7 H7C 110.5(15) . . ?
O1 C7 H7B 105.6(15) . . ?
H7C C7 H7B 110(2) . . ?
O1 C7 H7A 110.0(15) . . ?
H7C C7 H7A 110(2) . . ?
H7B C7 H7A 111(2) . . ?
O2 C8 Mn1 177.40(16) . . ?
O3 C9 Mn1 177.69(17) . . ?
O4 C10 Mn1 174.46(17) . . ?
O5 C11 Mn1 178.08(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO5023
_database_code_depnum_ccdc_archive 'CCDC 1026732'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {70f6a071-771d-4e69-ad34-751d3340da6b}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 F10 Mn2 O8 S2'
_chemical_formula_sum            'C20 F10 Mn2 O8 S2'
_chemical_formula_weight         732.20

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'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.2997(2)
_cell_length_b                   16.5384(4)
_cell_length_c                   8.6285(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.849(1)
_cell_angle_gamma                90.00
_cell_volume                     1184.02(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'


_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7216
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2702
_reflns_number_gt                2530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0168P)²+0.9254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   notdet
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2702
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.31252(3) 0.057654(14) 0.36728(3) 0.01288(7) Uani 1 1 d . . .
S1 S 0.58747(4) 0.07890(2) 0.57282(5) 0.01398(9) Uani 1 1 d . . .
O1 O 0.40224(16) 0.04792(8) 0.07331(17) 0.0287(3) Uani 1 1 d . . .
O2 O -0.02659(13) 0.00403(8) 0.16494(15) 0.0235(3) Uani 1 1 d . . .
O3 O 0.25363(16) 0.09030(8) 0.67759(16) 0.0270(3) Uani 1 1 d . . .
O4 O 0.23067(15) 0.22725(7) 0.25270(17) 0.0275(3) Uani 1 1 d . . .
F1 F 0.53226(11) 0.25182(6) 0.58399(13) 0.0205(2) Uani 1 1 d . . .
F2 F 0.68322(13) 0.37701(6) 0.52581(14) 0.0255(2) Uani 1 1 d . . .
F3 F 0.92122(12) 0.35140(6) 0.42750(13) 0.0250(2) Uani 1 1 d . . .
F4 F 0.99883(12) 0.19801(6) 0.38361(13) 0.0239(2) Uani 1 1 d . . .
F5 F 0.85007(12) 0.07198(6) 0.43836(14) 0.0230(2) Uani 1 1 d . . .
C1 C 0.68300(18) 0.15645(9) 0.51208(19) 0.0150(3) Uani 1 1 d . . .
C2 C 0.64522(18) 0.23648(9) 0.53064(19) 0.0154(3) Uani 1 1 d . . .
C3 C 0.72182(19) 0.30175(9) 0.5017(2) 0.0177(3) Uani 1 1 d . . .
C4 C 0.84311(19) 0.28886(10) 0.4538(2) 0.0180(3) Uani 1 1 d . . .
C5 C 0.88297(19) 0.21091(10) 0.4332(2) 0.0175(3) Uani 1 1 d . . .
C6 C 0.80402(19) 0.14600(9) 0.4611(2) 0.0162(3) Uani 1 1 d . . .
C7 C 0.36676(19) 0.04897(10) 0.1823(2) 0.0176(3) Uani 1 1 d . . .
C8 C 0.10346(19) 0.02507(10) 0.2386(2) 0.0170(3) Uani 1 1 d . . .
C9 C 0.27476(19) 0.07542(9) 0.5617(2) 0.0174(3) Uani 1 1 d . . .
C10 C 0.26323(19) 0.16243(10) 0.3018(2) 0.0181(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C10 1.8160(17) . ?
Mn1 C8 1.8313(16) . ?
Mn1 C7 1.8839(17) . ?
Mn1 C9 1.8857(17) . ?
Mn1 S1 2.3897(4) . ?
Mn1 S1 2.4079(4) 3_656 ?
S1 C1 1.7691(16) . ?
S1 Mn1 2.4079(4) 3_656 ?
O1 C7 1.129(2) . ?
O2 C8 1.137(2) . ?
O3 C9 1.130(2) . ?
O4 C10 1.142(2) . ?
F1 C2 1.3479(18) . ?
F2 C3 1.3374(18) . ?
F3 C4 1.3407(18) . ?
F4 C5 1.3440(18) . ?
F5 C6 1.3403(18) . ?
C1 C6 1.392(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.377(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.375(2) . ?
C5 C6 1.382(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Mn1 C8 92.44(7) . . ?
C10 Mn1 C7 86.32(7) . . ?
C8 Mn1 C7 94.65(7) . . ?
C10 Mn1 C9 90.33(7) . . ?
C8 Mn1 C9 90.69(7) . . ?
C7 Mn1 C9 173.81(7) . . ?
C10 Mn1 S1 97.22(5) . . ?
C8 Mn1 S1 168.64(5) . . ?
C7 Mn1 S1 91.94(5) . . ?
C9 Mn1 S1 83.32(5) . . ?
C10 Mn1 S1 168.65(5) . 3_656 ?
C8 Mn1 S1 93.18(5) . 3_656 ?
C7 Mn1 S1 83.41(5) . 3_656 ?
C9 Mn1 S1 99.45(5) . 3_656 ?
S1 Mn1 S1 78.376(15) . 3_656 ?
C1 S1 Mn1 113.51(5) . . ?
C1 S1 Mn1 123.14(5) . 3_656 ?
Mn1 S1 Mn1 101.623(16) . 3_656 ?
C6 C1 C2 115.79(14) . . ?
C6 C1 S1 126.12(12) . . ?
C2 C1 S1 117.84(12) . . ?
F1 C2 C3 117.46(14) . . ?
F1 C2 C1 119.51(14) . . ?
C3 C2 C1 123.00(14) . . ?
F2 C3 C2 120.30(14) . . ?
F2 C3 C4 120.17(14) . . ?
C2 C3 C4 119.49(15) . . ?
F3 C4 C5 120.23(15) . . ?
F3 C4 C3 120.61(15) . . ?
C5 C4 C3 119.16(15) . . ?
F4 C5 C4 119.44(14) . . ?
F4 C5 C6 119.85(15) . . ?
C4 C5 C6 120.70(15) . . ?
F5 C6 C5 117.00(14) . . ?
F5 C6 C1 121.15(14) . . ?
C5 C6 C1 121.85(15) . . ?
O1 C7 Mn1 176.29(15) . . ?
O2 C8 Mn1 177.15(14) . . ?
O3 C9 Mn1 176.35(14) . . ?
O4 C10 Mn1 176.69(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO5024
_database_code_depnum_ccdc_archive 'CCDC 1026733'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {90c78fa7-0440-4735-a5d1-77317853221d}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H12 Cl2 Mn2 O8 S2'
_chemical_formula_sum            'C22 H12 Cl2 Mn2 O8 S2'
_chemical_formula_weight         649.22

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'
S S 0.1246 0.1234 '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'
Mn Mn 0.3368 0.7283 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.0206(2)
_cell_length_b                   9.2680(2)
_cell_length_c                   10.1924(3)
_cell_angle_alpha                99.676(2)
_cell_angle_beta                 107.547(1)
_cell_angle_gamma                93.424(2)
_cell_volume                     619.02(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'


_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4079
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.45
_reflns_number_total             2795
_reflns_number_gt                2677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0000P)²+0.5789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.67864(3) 0.16315(2) 0.05918(2) 0.01149(7) Uani 1 1 d . . .
Cl1 Cl 0.74289(7) 0.51745(5) 0.77447(4) 0.02650(11) Uani 1 1 d . . .
S1 S 0.40954(6) 0.05390(4) 0.12047(4) 0.01158(9) Uani 1 1 d . . .
O1 O 0.7904(2) 0.42045(13) 0.29576(13) 0.0243(3) Uani 1 1 d . . .
O2 O 0.96738(19) -0.00383(14) 0.23778(13) 0.0245(3) Uani 1 1 d . . .
O3 O 0.99484(19) 0.27225(14) -0.05010(13) 0.0237(3) Uani 1 1 d . . .
O4 O 0.3779(2) 0.33011(14) -0.11481(14) 0.0263(3) Uani 1 1 d . . .
C1 C 0.5012(3) -0.00164(17) 0.29133(16) 0.0153(3) Uani 1 1 d . . .
H1B H 0.389(3) -0.065(2) 0.297(2) 0.016(5) Uiso 1 1 d . . .
H1A H 0.610(3) -0.060(2) 0.294(2) 0.021(5) Uiso 1 1 d . . .
C2 C 0.5644(2) 0.12924(17) 0.41053(16) 0.0143(3) Uani 1 1 d . . .
C3 C 0.4206(3) 0.21588(18) 0.44048(17) 0.0180(3) Uani 1 1 d . . .
H3 H 0.287(3) 0.195(2) 0.386(2) 0.018(5) Uiso 1 1 d . . .
C4 C 0.4749(3) 0.33534(18) 0.55196(18) 0.0202(3) Uani 1 1 d . . .
H4 H 0.373(3) 0.396(2) 0.574(2) 0.018(5) Uiso 1 1 d . . .
C5 C 0.6753(3) 0.36834(17) 0.63353(17) 0.0185(3) Uani 1 1 d . . .
C6 C 0.8215(3) 0.28548(18) 0.60661(17) 0.0189(3) Uani 1 1 d . . .
H6 H 0.962(3) 0.309(2) 0.664(2) 0.024(5) Uiso 1 1 d . . .
C7 C 0.7637(3) 0.16540(18) 0.49473(17) 0.0174(3) Uani 1 1 d . . .
H7 H 0.872(3) 0.109(2) 0.479(2) 0.021(5) Uiso 1 1 d . . .
C8 C 0.7438(2) 0.32082(17) 0.20560(17) 0.0165(3) Uani 1 1 d . . .
C9 C 0.8572(2) 0.05826(17) 0.16789(16) 0.0158(3) Uani 1 1 d . . .
C10 C 0.8724(2) 0.23149(17) -0.00826(16) 0.0161(3) Uani 1 1 d . . .
C11 C 0.4890(2) 0.26523(17) -0.04987(17) 0.0161(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C10 1.8251(17) . ?
Mn1 C8 1.8296(16) . ?
Mn1 C9 1.8477(17) . ?
Mn1 C11 1.8748(17) . ?
Mn1 S1 2.3834(4) . ?
Mn1 S1 2.3901(4) 2_655 ?
Cl1 C5 1.7441(16) . ?
S1 C1 1.8377(16) . ?
S1 Mn1 2.3900(4) 2_655 ?
O1 C8 1.141(2) . ?
O2 C9 1.138(2) . ?
O3 C10 1.140(2) . ?
O4 C11 1.134(2) . ?
C1 C2 1.503(2) . ?
C1 H1B 0.97(2) . ?
C1 H1A 0.96(2) . ?
C2 C7 1.389(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.92(2) . ?
C4 C5 1.386(2) . ?
C4 H4 0.99(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.394(2) . ?
C6 H6 0.97(2) . ?
C7 H7 0.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Mn1 C8 92.08(7) . . ?
C10 Mn1 C9 91.12(7) . . ?
C8 Mn1 C9 90.36(7) . . ?
C10 Mn1 C11 91.13(7) . . ?
C8 Mn1 C11 90.12(7) . . ?
C9 Mn1 C11 177.69(7) . . ?
C10 Mn1 S1 173.05(5) . . ?
C8 Mn1 S1 94.66(5) . . ?
C9 Mn1 S1 90.52(5) . . ?
C11 Mn1 S1 87.19(5) . . ?
C10 Mn1 S1 91.13(5) . 2_655 ?
C8 Mn1 S1 175.82(5) . 2_655 ?
C9 Mn1 S1 86.89(5) . 2_655 ?
C11 Mn1 S1 92.51(5) . 2_655 ?
S1 Mn1 S1 82.217(15) . 2_655 ?
C1 S1 Mn1 111.36(6) . . ?
C1 S1 Mn1 108.35(5) . 2_655 ?
Mn1 S1 Mn1 97.785(15) . 2_655 ?
C2 C1 S1 111.79(11) . . ?
C2 C1 H1B 111.1(11) . . ?
S1 C1 H1B 105.3(11) . . ?
C2 C1 H1A 110.5(12) . . ?
S1 C1 H1A 110.4(12) . . ?
H1B C1 H1A 107.5(16) . . ?
C7 C2 C3 118.55(15) . . ?
C7 C2 C1 121.43(15) . . ?
C3 C2 C1 120.01(15) . . ?
C4 C3 C2 120.99(16) . . ?
C4 C3 H3 118.6(12) . . ?
C2 C3 H3 120.4(12) . . ?
C5 C4 C3 118.86(16) . . ?
C5 C4 H4 120.2(11) . . ?
C3 C4 H4 121.0(11) . . ?
C6 C5 C4 121.70(15) . . ?
C6 C5 Cl1 119.50(13) . . ?
C4 C5 Cl1 118.80(13) . . ?
C5 C6 C7 118.57(16) . . ?
C5 C6 H6 121.6(12) . . ?
C7 C6 H6 119.8(12) . . ?
C2 C7 C6 121.33(16) . . ?
C2 C7 H7 122.4(12) . . ?
C6 C7 H7 116.2(12) . . ?
O1 C8 Mn1 177.56(14) . . ?
O2 C9 Mn1 178.28(14) . . ?
O3 C10 Mn1 178.93(15) . . ?
O4 C11 Mn1 178.21(14) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4844
_database_code_depnum_ccdc_archive 'CCDC 1026734'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {a5b1b893-a94a-429f-8031-49ed48182234}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Mn4 O12 S4'
_chemical_formula_sum            'C40 H28 Mn4 O12 S4'
_chemical_formula_weight         1048.62

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   19.3656(2)
_cell_length_b                   15.9446(1)
_cell_length_c                   14.0502(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4338.37(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'


_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24515
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9708
_reflns_number_gt                9582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0292P)²+3.3820P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_number_reflns         9708
_refine_ls_number_parameters     545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001

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
Mn1A Mn 0.287844(15) 0.486090(18) 1.00165(3) 0.01721(7) Uani 1 1 d . . .
S1A S 0.39990(2) 0.53152(3) 0.95187(4) 0.01551(9) Uani 1 1 d . . .
O1A O 0.14515(10) 0.45789(14) 1.06721(18) 0.0480(6) Uani 1 1 d . . .
O2A O 0.26894(11) 0.35044(11) 0.86138(16) 0.0369(4) Uani 1 1 d . . .
O3A O 0.34343(12) 0.35834(12) 1.13408(16) 0.0431(5) Uani 1 1 d . . .
C1A C 0.46185(10) 0.44860(12) 0.94153(16) 0.0172(4) Uani 1 1 d . . .
C2A C 0.44725(11) 0.37912(13) 0.88524(17) 0.0213(4) Uani 1 1 d . . .
H2AA H 0.4057 0.3770 0.8494 0.026 Uiso 1 1 calc R . .
C3A C 0.49399(12) 0.31245(14) 0.88166(18) 0.0240(5) Uani 1 1 d . . .
H3AA H 0.4837 0.2651 0.8431 0.029 Uiso 1 1 calc R . .
C4A C 0.55567(12) 0.31391(14) 0.93377(18) 0.0234(4) Uani 1 1 d . . .
C5A C 0.56917(11) 0.38423(14) 0.98833(19) 0.0253(5) Uani 1 1 d . . .
H5AA H 0.6109 0.3869 1.0237 0.030 Uiso 1 1 calc R . .
C6A C 0.52313(11) 0.45108(13) 0.99267(18) 0.0226(4) Uani 1 1 d . . .
H6AA H 0.5337 0.4986 1.0308 0.027 Uiso 1 1 calc R . .
C7A C 0.60627(14) 0.24201(16) 0.9301(2) 0.0349(6) Uani 1 1 d . . .
H7AA H 0.6087 0.2151 0.9927 0.052 Uiso 1 1 calc R . .
H7AB H 0.6520 0.2632 0.9126 0.052 Uiso 1 1 calc R . .
H7AC H 0.5910 0.2010 0.8826 0.052 Uiso 1 1 calc R . .
C8A C 0.20005(13) 0.46926(15) 1.0427(2) 0.0291(5) Uani 1 1 d . . .
C9A C 0.27745(11) 0.40355(13) 0.91497(19) 0.0241(5) Uani 1 1 d . . .
C10A C 0.32227(13) 0.40933(14) 1.08506(18) 0.0267(5) Uani 1 1 d . . .
Mn1B Mn 0.367071(16) 0.616401(19) 0.81772(2) 0.01646(7) Uani 1 1 d . . .
S1B S 0.25751(2) 0.59454(3) 0.89279(4) 0.01706(10) Uani 1 1 d . . .
O1B O 0.31087(13) 0.72835(13) 0.66872(15) 0.0451(5) Uani 1 1 d . . .
O2B O 0.50978(10) 0.65999(13) 0.76126(17) 0.0418(5) Uani 1 1 d . . .
O3B O 0.36146(10) 0.47622(11) 0.67972(14) 0.0317(4) Uani 1 1 d . . .
C1B C 0.18464(11) 0.58163(14) 0.81572(19) 0.0233(4) Uani 1 1 d . . .
C2B C 0.13144(18) 0.6399(2) 0.8173(3) 0.0521(9) Uani 1 1 d . . .
H2BA H 0.1320 0.6849 0.8616 0.063 Uiso 1 1 calc R . .
C3B C 0.07743(18) 0.6313(2) 0.7531(3) 0.0580(10) Uani 1 1 d . . .
H3BA H 0.0428 0.6735 0.7519 0.070 Uiso 1 1 calc R . .
C4B C 0.07165(12) 0.5670(2) 0.69316(19) 0.0333(6) Uani 1 1 d . . .
C5B C 0.12016(19) 0.5043(2) 0.7016(2) 0.0482(8) Uani 1 1 d . . .
H5BA H 0.1149 0.4548 0.6648 0.058 Uiso 1 1 calc R . .
C6B C 0.17672(19) 0.51146(17) 0.7625(2) 0.0438(8) Uani 1 1 d . . .
H6BA H 0.2095 0.4673 0.7666 0.053 Uiso 1 1 calc R . .
C7B C 0.01121(15) 0.5605(3) 0.6268(2) 0.0508(9) Uani 1 1 d . . .
H7BA H -0.0248 0.6000 0.6467 0.076 Uiso 1 1 calc R . .
H7BB H -0.0072 0.5033 0.6285 0.076 Uiso 1 1 calc R . .
H7BC H 0.0261 0.5740 0.5619 0.076 Uiso 1 1 calc R . .
C8B C 0.33247(14) 0.68615(15) 0.72797(18) 0.0271(5) Uani 1 1 d . . .
C9B C 0.45528(13) 0.64174(14) 0.78300(18) 0.0250(5) Uani 1 1 d . . .
C10B C 0.36285(11) 0.52950(15) 0.73490(17) 0.0219(4) Uani 1 1 d . . .
Mn1C Mn 0.251839(15) 0.711282(18) 0.99840(3) 0.01549(6) Uani 1 1 d . . .
S1C S 0.36808(2) 0.71749(3) 0.94263(4) 0.01494(10) Uani 1 1 d . . .
O1C O 0.26978(11) 0.85562(12) 1.12793(15) 0.0362(4) Uani 1 1 d . . .
O2C O 0.11368(9) 0.66627(13) 1.07247(17) 0.0392(5) Uani 1 1 d . . .
O3C O 0.19147(10) 0.83394(12) 0.86437(14) 0.0351(4) Uani 1 1 d . . .
C1C C 0.39953(11) 0.81984(13) 0.91226(15) 0.0176(4) Uani 1 1 d . . .
C2C C 0.45871(11) 0.85200(14) 0.9534(2) 0.0255(5) Uani 1 1 d . . .
H2CA H 0.4840 0.8197 0.9983 0.031 Uiso 1 1 calc R . .
C3C C 0.48109(12) 0.93232(15) 0.9284(2) 0.0298(5) Uani 1 1 d . . .
H3CA H 0.5226 0.9534 0.9552 0.036 Uiso 1 1 calc R . .
C4C C 0.44428(13) 0.98176(14) 0.86562(19) 0.0266(5) Uani 1 1 d . . .
C5C C 0.38482(13) 0.94855(15) 0.82458(19) 0.0278(5) Uani 1 1 d . . .
H5CA H 0.3588 0.9814 0.7810 0.033 Uiso 1 1 calc R . .
C6C C 0.36296(12) 0.86722(14) 0.84693(17) 0.0234(5) Uani 1 1 d . . .
H6CA H 0.3230 0.8446 0.8173 0.028 Uiso 1 1 calc R . .
C7C C 0.46712(17) 1.07026(16) 0.8428(2) 0.0394(7) Uani 1 1 d . . .
H7CA H 0.5177 1.0733 0.8442 0.059 Uiso 1 1 calc R . .
H7CB H 0.4480 1.1090 0.8901 0.059 Uiso 1 1 calc R . .
H7CC H 0.4505 1.0859 0.7794 0.059 Uiso 1 1 calc R . .
C8C C 0.26295(12) 0.79838(14) 1.07966(18) 0.0233(5) Uani 1 1 d . . .
C9C C 0.16661(12) 0.68485(14) 1.04333(19) 0.0256(5) Uani 1 1 d . . .
C10C C 0.21577(11) 0.78552(14) 0.91387(17) 0.0219(4) Uani 1 1 d . . .
Mn1D Mn 0.423278(15) 0.639433(18) 1.06567(2) 0.01534(7) Uani 1 1 d . . .
S1D S 0.30498(3) 0.60878(3) 1.09697(4) 0.01615(10) Uani 1 1 d . . .
O1D O 0.47373(9) 0.52627(11) 1.21782(14) 0.0310(4) Uani 1 1 d . . .
O2D O 0.56665(9) 0.66685(11) 1.00004(18) 0.0396(5) Uani 1 1 d . . .
O3D O 0.42947(11) 0.78564(11) 1.19461(14) 0.0344(4) Uani 1 1 d . . .
C1D C 0.27879(11) 0.60287(14) 1.21941(17) 0.0207(4) Uani 1 1 d . . .
C2D C 0.30508(13) 0.53902(15) 1.27637(18) 0.0258(5) Uani 1 1 d . . .
H2DA H 0.3362 0.4991 1.2504 0.031 Uiso 1 1 calc R . .
C3D C 0.28574(14) 0.53390(16) 1.37072(18) 0.0297(5) Uani 1 1 d . . .
H3DA H 0.3047 0.4907 1.4094 0.036 Uiso 1 1 calc R . .
C4D C 0.23920(15) 0.59033(16) 1.41077(19) 0.0311(6) Uani 1 1 d . . .
C5D C 0.21322(14) 0.65392(16) 1.35230(19) 0.0309(5) Uani 1 1 d . . .
H5DA H 0.1812 0.6931 1.3776 0.037 Uiso 1 1 calc R . .
C6D C 0.23357(13) 0.66060(15) 1.25778(19) 0.0266(5) Uani 1 1 d . . .
H6DA H 0.2163 0.7050 1.2195 0.032 Uiso 1 1 calc R . .
C7D C 0.21548(19) 0.5823(2) 1.5126(2) 0.0454(7) Uani 1 1 d . . .
H7DA H 0.2491 0.5491 1.5486 0.068 Uiso 1 1 calc R . .
H7DB H 0.1704 0.5543 1.5143 0.068 Uiso 1 1 calc R . .
H7DC H 0.2115 0.6382 1.5410 0.068 Uiso 1 1 calc R . .
C8D C 0.45397(11) 0.56955(14) 1.15856(17) 0.0212(4) Uani 1 1 d . . .
C9D C 0.51080(11) 0.65729(14) 1.02427(18) 0.0229(5) Uani 1 1 d . . .
C10D C 0.42682(12) 0.72886(14) 1.14554(17) 0.0225(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C9A 1.804(2) . ?
Mn1A C8A 1.815(3) . ?
Mn1A C10A 1.821(2) . ?
Mn1A S1B 2.3822(6) . ?
Mn1A S1A 2.3923(6) . ?
Mn1A S1D 2.3939(6) . ?
S1A C1A 1.791(2) . ?
S1A Mn1D 2.3921(6) . ?
S1A Mn1B 2.4059(6) . ?
O1A C8A 1.132(3) . ?
O2A C9A 1.145(3) . ?
O3A C10A 1.142(3) . ?
C1A C6A 1.388(3) . ?
C1A C2A 1.390(3) . ?
C2A C3A 1.397(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.401(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.383(3) . ?
C4A C7A 1.509(3) . ?
C5A C6A 1.391(3) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
Mn1B C8B 1.810(3) . ?
Mn1B C10B 1.811(2) . ?
Mn1B C9B 1.822(2) . ?
Mn1B S1C 2.3829(6) . ?
Mn1B S1B 2.3950(6) . ?
S1B C1B 1.791(2) . ?
S1B Mn1C 2.3830(6) . ?
O1B C8B 1.149(3) . ?
O2B C9B 1.137(3) . ?
O3B C10B 1.151(3) . ?
C1B C6B 1.355(3) . ?
C1B C2B 1.388(4) . ?
C2B C3B 1.388(4) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.331(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.377(4) . ?
C4B C7B 1.500(4) . ?
C5B C6B 1.394(4) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
Mn1C C8C 1.811(2) . ?
Mn1C C10C 1.816(2) . ?
Mn1C C9C 1.817(2) . ?
Mn1C S1D 2.3766(6) . ?
Mn1C S1C 2.3856(5) . ?
S1C C1C 1.793(2) . ?
S1C Mn1D 2.3833(6) . ?
O1C C8C 1.145(3) . ?
O2C C9C 1.143(3) . ?
O3C C10C 1.141(3) . ?
C1C C2C 1.382(3) . ?
C1C C6C 1.384(3) . ?
C2C C3C 1.397(3) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.381(4) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.392(4) . ?
C4C C7C 1.513(3) . ?
C5C C6C 1.400(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
Mn1D C9D 1.814(2) . ?
Mn1D C10D 1.816(2) . ?
Mn1D C8D 1.816(2) . ?
Mn1D S1D 2.3833(6) . ?
S1D C1D 1.796(2) . ?
O1D C8D 1.147(3) . ?
O2D C9D 1.144(3) . ?
O3D C10D 1.139(3) . ?
C1D C6D 1.380(3) . ?
C1D C2D 1.391(3) . ?
C2D C3D 1.380(3) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.392(4) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.399(4) . ?
C4D C7D 1.508(4) . ?
C5D C6D 1.389(4) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 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
C9A Mn1A C8A 90.12(11) . . ?
C9A Mn1A C10A 89.14(11) . . ?
C8A Mn1A C10A 92.24(12) . . ?
C9A Mn1A S1B 93.93(8) . . ?
C8A Mn1A S1B 94.60(9) . . ?
C10A Mn1A S1B 172.49(8) . . ?
C9A Mn1A S1A 97.17(8) . . ?
C8A Mn1A S1A 170.84(8) . . ?
C10A Mn1A S1A 93.42(8) . . ?
S1B Mn1A S1A 79.41(2) . . ?
C9A Mn1A S1D 171.54(8) . . ?
C8A Mn1A S1D 94.19(8) . . ?
C10A Mn1A S1D 97.96(8) . . ?
S1B Mn1A S1D 78.47(2) . . ?
S1A Mn1A S1D 77.897(19) . . ?
C1A S1A Mn1D 117.28(7) . . ?
C1A S1A Mn1A 114.06(7) . . ?
Mn1D S1A Mn1A 101.19(2) . . ?
C1A S1A Mn1B 121.91(8) . . ?
Mn1D S1A Mn1B 99.73(2) . . ?
Mn1A S1A Mn1B 99.19(2) . . ?
C6A C1A C2A 119.41(19) . . ?
C6A C1A S1A 120.65(16) . . ?
C2A C1A S1A 119.88(16) . . ?
C1A C2A C3A 119.7(2) . . ?
C1A C2A H2AA 120.2 . . ?
C3A C2A H2AA 120.2 . . ?
C2A C3A C4A 121.4(2) . . ?
C2A C3A H3AA 119.3 . . ?
C4A C3A H3AA 119.3 . . ?
C5A C4A C3A 117.7(2) . . ?
C5A C4A C7A 120.8(2) . . ?
C3A C4A C7A 121.5(2) . . ?
C4A C5A C6A 121.6(2) . . ?
C4A C5A H5AA 119.2 . . ?
C6A C5A H5AA 119.2 . . ?
C1A C6A C5A 120.2(2) . . ?
C1A C6A H6AA 119.9 . . ?
C5A C6A H6AA 119.9 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A Mn1A 179.0(3) . . ?
O2A C9A Mn1A 177.8(2) . . ?
O3A C10A Mn1A 176.7(2) . . ?
C8B Mn1B C10B 90.33(11) . . ?
C8B Mn1B C9B 91.39(12) . . ?
C10B Mn1B C9B 92.29(10) . . ?
C8B Mn1B S1C 95.77(7) . . ?
C10B Mn1B S1C 172.30(8) . . ?
C9B Mn1B S1C 92.27(8) . . ?
C8B Mn1B S1B 93.91(9) . . ?
C10B Mn1B S1B 97.57(7) . . ?
C9B Mn1B S1B 168.77(8) . . ?
S1C Mn1B S1B 77.370(19) . . ?
C8B Mn1B S1A 171.60(8) . . ?
C10B Mn1B S1A 94.87(8) . . ?
C9B Mn1B S1A 94.98(8) . . ?
S1C Mn1B S1A 78.540(19) . . ?
S1B Mn1B S1A 78.89(2) . . ?
C1B S1B Mn1A 119.94(8) . . ?
C1B S1B Mn1C 115.47(8) . . ?
Mn1A S1B Mn1C 100.28(2) . . ?
C1B S1B Mn1B 116.66(9) . . ?
Mn1A S1B Mn1B 99.78(2) . . ?
Mn1C S1B Mn1B 101.62(2) . . ?
C6B C1B C2B 118.6(2) . . ?
C6B C1B S1B 121.20(19) . . ?
C2B C1B S1B 119.9(2) . . ?
C3B C2B C1B 118.9(3) . . ?
C3B C2B H2BA 120.6 . . ?
C1B C2B H2BA 120.6 . . ?
C4B C3B C2B 123.4(3) . . ?
C4B C3B H3BA 118.3 . . ?
C2B C3B H3BA 118.3 . . ?
C3B C4B C5B 116.5(3) . . ?
C3B C4B C7B 120.8(3) . . ?
C5B C4B C7B 122.4(3) . . ?
C4B C5B C6B 122.0(3) . . ?
C4B C5B H5BA 119.0 . . ?
C6B C5B H5BA 119.0 . . ?
C1B C6B C5B 119.7(3) . . ?
C1B C6B H6BA 120.2 . . ?
C5B C6B H6BA 120.2 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B Mn1B 177.7(2) . . ?
O2B C9B Mn1B 178.0(2) . . ?
O3B C10B Mn1B 177.3(2) . . ?
C8C Mn1C C10C 87.61(10) . . ?
C8C Mn1C C9C 93.83(11) . . ?
C10C Mn1C C9C 91.66(10) . . ?
C8C Mn1C S1D 96.23(8) . . ?
C10C Mn1C S1D 174.65(7) . . ?
C9C Mn1C S1D 91.80(7) . . ?
C8C Mn1C S1B 170.50(8) . . ?
C10C Mn1C S1B 96.86(7) . . ?
C9C Mn1C S1B 94.42(8) . . ?
S1D Mn1C S1B 78.80(2) . . ?
C8C Mn1C S1C 93.62(7) . . ?
C10C Mn1C S1C 96.95(7) . . ?
C9C Mn1C S1C 168.83(7) . . ?
S1D Mn1C S1C 79.122(19) . . ?
S1B Mn1C S1C 77.549(19) . . ?
C1C S1C Mn1B 116.30(7) . . ?
C1C S1C Mn1D 119.70(8) . . ?
Mn1B S1C Mn1D 100.64(2) . . ?
C1C S1C Mn1C 115.87(7) . . ?
Mn1B S1C Mn1C 101.90(2) . . ?
Mn1D S1C Mn1C 99.40(2) . . ?
C2C C1C C6C 119.9(2) . . ?
C2C C1C S1C 121.30(17) . . ?
C6C C1C S1C 118.75(17) . . ?
C1C C2C C3C 119.5(2) . . ?
C1C C2C H2CA 120.3 . . ?
C3C C2C H2CA 120.3 . . ?
C4C C3C C2C 121.6(2) . . ?
C4C C3C H3CA 119.2 . . ?
C2C C3C H3CA 119.2 . . ?
C3C C4C C5C 118.3(2) . . ?
C3C C4C C7C 121.1(2) . . ?
C5C C4C C7C 120.6(2) . . ?
C4C C5C C6C 120.6(2) . . ?
C4C C5C H5CA 119.7 . . ?
C6C C5C H5CA 119.7 . . ?
C1C C6C C5C 120.0(2) . . ?
C1C C6C H6CA 120.0 . . ?
C5C C6C H6CA 120.0 . . ?
C4C C7C H7CA 109.5 . . ?
C4C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C4C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
O1C C8C Mn1C 177.2(2) . . ?
O2C C9C Mn1C 178.2(2) . . ?
O3C C10C Mn1C 176.7(2) . . ?
C9D Mn1D C10D 92.27(10) . . ?
C9D Mn1D C8D 91.20(10) . . ?
C10D Mn1D C8D 91.45(10) . . ?
C9D Mn1D S1C 96.00(8) . . ?
C10D Mn1D S1C 93.16(7) . . ?
C8D Mn1D S1C 171.29(7) . . ?
C9D Mn1D S1D 171.58(8) . . ?
C10D Mn1D S1D 94.78(8) . . ?
C8D Mn1D S1D 93.22(7) . . ?
S1C Mn1D S1D 79.035(19) . . ?
C9D Mn1D S1A 94.32(7) . . ?
C10D Mn1D S1A 170.09(7) . . ?
C8D Mn1D S1A 95.80(7) . . ?
S1C Mn1D S1A 78.805(19) . . ?
S1D Mn1D S1A 78.105(19) . . ?
C1D S1D Mn1C 118.16(8) . . ?
C1D S1D Mn1D 117.32(7) . . ?
Mn1C S1D Mn1D 99.66(2) . . ?
C1D S1D Mn1A 116.99(7) . . ?
Mn1C S1D Mn1A 100.13(2) . . ?
Mn1D S1D Mn1A 101.40(2) . . ?
C6D C1D C2D 119.7(2) . . ?
C6D C1D S1D 121.22(19) . . ?
C2D C1D S1D 119.07(18) . . ?
C3D C2D C1D 119.8(2) . . ?
C3D C2D H2DA 120.1 . . ?
C1D C2D H2DA 120.1 . . ?
C2D C3D C4D 121.7(2) . . ?
C2D C3D H3DA 119.1 . . ?
C4D C3D H3DA 119.1 . . ?
C3D C4D C5D 117.6(2) . . ?
C3D C4D C7D 121.7(3) . . ?
C5D C4D C7D 120.6(3) . . ?
C6D C5D C4D 121.0(2) . . ?
C6D C5D H5DA 119.5 . . ?
C4D C5D H5DA 119.5 . . ?
C1D C6D C5D 120.1(2) . . ?
C1D C6D H6DA 119.9 . . ?
C5D C6D H6DA 119.9 . . ?
C4D C7D H7DA 109.5 . . ?
C4D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
O1D C8D Mn1D 179.1(2) . . ?
O2D C9D Mn1D 178.0(2) . . ?
O3D C10D Mn1D 179.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4872
_database_code_depnum_ccdc_archive 'CCDC 1026735'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {5bb83f9c-35f6-41e0-b036-8d430535de36}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H14 F12 Mn4 O12 S4'
_chemical_formula_sum            'C40 H14 F12 Mn4 O12 S4'
_chemical_formula_weight         1262.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   10.0188(3)
_cell_length_b                   20.0950(5)
_cell_length_c                   22.9661(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.568(1)
_cell_angle_gamma                90
_cell_volume                     4583.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13457
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.55
_reflns_number_total             5151
_reflns_number_gt                4578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0379P)²+10.3520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5151
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
Mn1A Mn 0.12113(4) 0.042183(17) 0.696866(16) 0.02055(10) Uani 1 1 d . . .
S1A S 0.11604(6) 0.05449(3) 0.80039(3) 0.02096(13) Uani 1 1 d . . .
F1A F 0.4831(3) -0.17692(10) 0.95420(11) 0.0730(7) Uani 1 1 d . . .
F2A F 0.6287(2) -0.09826(13) 0.95942(11) 0.0677(6) Uani 1 1 d . . .
F3A F 0.4896(3) -0.10369(12) 1.02241(9) 0.0660(6) Uani 1 1 d . . .
O1A O 0.1078(2) 0.02827(11) 0.56788(9) 0.0405(5) Uani 1 1 d . . .
O2A O 0.1283(2) -0.10409(9) 0.71014(9) 0.0348(4) Uani 1 1 d . . .
O3A O 0.4142(2) 0.04900(11) 0.69375(10) 0.0427(5) Uani 1 1 d . . .
C1A C 0.2279(2) 0.00519(12) 0.84948(11) 0.0251(5) Uani 1 1 d . . .
C2A C 0.2200(3) 0.00638(16) 0.90920(13) 0.0379(6) Uani 1 1 d . . .
H2A H 0.149(4) 0.0332(18) 0.9246(16) 0.048(10) Uiso 1 1 d . . .
C3A C 0.3075(3) -0.03157(16) 0.94805(13) 0.0407(7) Uani 1 1 d . . .
C4A C 0.4045(3) -0.07022(14) 0.92601(13) 0.0341(6) Uani 1 1 d . . .
C5A C 0.4131(3) -0.07083(15) 0.86666(14) 0.0356(6) Uani 1 1 d . . .
H5A H 0.478(4) -0.0963(17) 0.8537(15) 0.042(9) Uiso 1 1 d . . .
C6A C 0.3249(3) -0.03322(14) 0.82806(13) 0.0315(6) Uani 1 1 d . . .
H6A H 0.329(4) -0.0329(17) 0.7861(15) 0.044(9) Uiso 1 1 d . . .
C7A C 0.5014(4) -0.11225(17) 0.96547(15) 0.0472(8) Uani 1 1 d . . .
C8A C 0.1091(3) 0.03530(12) 0.61771(12) 0.0282(5) Uani 1 1 d . . .
C9A C 0.1235(3) -0.04745(13) 0.70356(11) 0.0258(5) Uani 1 1 d . . .
C10A C 0.3021(3) 0.04636(12) 0.69731(11) 0.0272(5) Uani 1 1 d . . .
Mn1B Mn 0.13488(4) 0.172833(18) 0.811969(16) 0.02258(10) Uani 1 1 d . . .
S1B S -0.10327(6) 0.16067(3) 0.79282(3) 0.02171(13) Uani 1 1 d . . .
F1B F -0.5897(2) 0.29329(13) 0.92216(14) 0.0823(9) Uani 1 1 d . . .
F2B F -0.4898(2) 0.38411(10) 0.91004(9) 0.0574(6) Uani 1 1 d . . .
F3B F -0.4274(3) 0.32566(13) 0.98491(8) 0.0732(8) Uani 1 1 d . . .
O1B O 0.1179(2) 0.31932(10) 0.81615(11) 0.0458(6) Uani 1 1 d . . .
O2B O 0.1549(3) 0.17265(13) 0.94176(9) 0.0509(6) Uani 1 1 d . . .
O3B O 0.4321(2) 0.17406(12) 0.82024(12) 0.0498(6) Uani 1 1 d . . .
C1B C -0.2058(2) 0.21062(12) 0.83349(11) 0.0232(5) Uani 1 1 d . . .
C2B C -0.2698(3) 0.26667(14) 0.80852(14) 0.0372(7) Uani 1 1 d . . .
H2B H -0.253(4) 0.2815(17) 0.7704(15) 0.044(9) Uiso 1 1 d . . .
C3B C -0.3531(3) 0.30381(15) 0.83999(13) 0.0357(6) Uani 1 1 d . . .
H3B H -0.395(4) 0.3403(19) 0.8241(16) 0.053(11) Uiso 1 1 d . . .
C4B C -0.3730(3) 0.28447(12) 0.89543(11) 0.0262(5) Uani 1 1 d . . .
C5B C -0.3082(3) 0.22917(15) 0.92045(12) 0.0389(7) Uani 1 1 d . . .
H5B H -0.322(4) 0.2176(19) 0.9568(17) 0.056(11) Uiso 1 1 d . . .
C6B C -0.2231(3) 0.19250(14) 0.88961(12) 0.0356(6) Uani 1 1 d . . .
H6B H -0.182(4) 0.1534(18) 0.9074(15) 0.044(9) Uiso 1 1 d . . .
C7B C -0.4703(3) 0.32166(14) 0.92777(12) 0.0341(6) Uani 1 1 d . . .
C8B C 0.1255(3) 0.26267(13) 0.81391(12) 0.0304(6) Uani 1 1 d . . .
C9B C 0.1451(3) 0.17167(14) 0.89164(13) 0.0331(6) Uani 1 1 d . . .
C10B C 0.3178(3) 0.17340(13) 0.81706(13) 0.0320(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C9A 1.808(3) . ?
Mn1A C8A 1.811(3) . ?
Mn1A C10A 1.814(3) . ?
Mn1A S1A 2.3977(7) . ?
Mn1A S1A 2.3980(7) 2_556 ?
Mn1A S1B 2.4017(7) 2_556 ?
S1A C1A 1.782(3) . ?
S1A Mn1B 2.3976(7) . ?
S1A Mn1A 2.3980(7) 2_556 ?
F1A C7A 1.333(4) . ?
F2A C7A 1.331(4) . ?
F3A C7A 1.339(4) . ?
O1A C8A 1.151(3) . ?
O2A C9A 1.148(3) . ?
O3A C10A 1.138(3) . ?
C1A C6A 1.381(4) . ?
C1A C2A 1.384(4) . ?
C2A C3A 1.393(4) . ?
C2A H2A 0.99(4) . ?
C3A C4A 1.390(4) . ?
C4A C5A 1.377(4) . ?
C4A C7A 1.499(4) . ?
C5A C6A 1.390(4) . ?
C5A H5A 0.91(3) . ?
C6A H6A 0.97(3) . ?
Mn1B C8B 1.809(3) . ?
Mn1B C9B 1.819(3) . ?
Mn1B C10B 1.821(3) . ?
Mn1B S1B 2.3811(7) . ?
Mn1B S1B 2.3981(7) 2_556 ?
S1B C1B 1.785(2) . ?
S1B Mn1B 2.3981(7) 2_556 ?
S1B Mn1A 2.4017(7) 2_556 ?
F1B C7B 1.315(4) . ?
F2B C7B 1.326(3) . ?
F3B C7B 1.328(3) . ?
O1B C8B 1.142(3) . ?
O2B C9B 1.142(4) . ?
O3B C10B 1.137(4) . ?
C1B C6B 1.372(4) . ?
C1B C2B 1.383(4) . ?
C2B C3B 1.391(4) . ?
C2B H2B 0.96(3) . ?
C3B C4B 1.371(4) . ?
C3B H3B 0.90(4) . ?
C4B C5B 1.374(4) . ?
C4B C7B 1.501(4) . ?
C5B C6B 1.389(4) . ?
C5B H5B 0.90(4) . ?
C6B H6B 0.96(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9A Mn1A C8A 90.44(11) . . ?
C9A Mn1A C10A 92.51(11) . . ?
C8A Mn1A C10A 86.77(12) . . ?
C9A Mn1A S1A 91.15(8) . . ?
C8A Mn1A S1A 174.77(9) . . ?
C10A Mn1A S1A 98.13(8) . . ?
C9A Mn1A S1A 95.87(8) . 2_556 ?
C8A Mn1A S1A 95.68(9) . 2_556 ?
C10A Mn1A S1A 171.24(8) . 2_556 ?
S1A Mn1A S1A 79.21(2) . 2_556 ?
C9A Mn1A S1B 168.45(8) . 2_556 ?
C8A Mn1A S1B 100.30(8) . 2_556 ?
C10A Mn1A S1B 92.35(8) . 2_556 ?
S1A Mn1A S1B 77.78(2) . 2_556 ?
S1A Mn1A S1B 78.95(2) 2_556 2_556 ?
C1A S1A Mn1B 116.58(9) . . ?
C1A S1A Mn1A 118.44(8) . . ?
Mn1B S1A Mn1A 101.57(2) . . ?
C1A S1A Mn1A 117.97(8) . 2_556 ?
Mn1B S1A Mn1A 99.39(2) . 2_556 ?
Mn1A S1A Mn1A 99.55(2) . 2_556 ?
C6A C1A C2A 119.8(2) . . ?
C6A C1A S1A 119.9(2) . . ?
C2A C1A S1A 120.23(19) . . ?
C1A C2A C3A 120.8(3) . . ?
C1A C2A H2A 120(2) . . ?
C3A C2A H2A 119(2) . . ?
C4A C3A C2A 118.9(3) . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A C7A 118.3(3) . . ?
C3A C4A C7A 121.5(3) . . ?
C4A C5A C6A 120.6(3) . . ?
C4A C5A H5A 118(2) . . ?
C6A C5A H5A 121(2) . . ?
C1A C6A C5A 119.7(3) . . ?
C1A C6A H6A 118(2) . . ?
C5A C6A H6A 122(2) . . ?
F2A C7A F1A 107.1(3) . . ?
F2A C7A F3A 106.5(3) . . ?
F1A C7A F3A 106.7(3) . . ?
F2A C7A C4A 111.8(3) . . ?
F1A C7A C4A 111.7(3) . . ?
F3A C7A C4A 112.6(3) . . ?
O1A C8A Mn1A 175.9(2) . . ?
O2A C9A Mn1A 177.0(2) . . ?
O3A C10A Mn1A 175.6(3) . . ?
C8B Mn1B C9B 89.10(12) . . ?
C8B Mn1B C10B 92.72(12) . . ?
C9B Mn1B C10B 90.72(13) . . ?
C8B Mn1B S1B 93.03(9) . . ?
C9B Mn1B S1B 96.13(9) . . ?
C10B Mn1B S1B 171.12(9) . . ?
C8B Mn1B S1A 171.57(9) . . ?
C9B Mn1B S1A 95.27(9) . . ?
C10B Mn1B S1A 94.43(9) . . ?
S1B Mn1B S1A 79.36(2) . . ?
C8B Mn1B S1B 97.24(9) . 2_556 ?
C9B Mn1B S1B 172.10(9) . 2_556 ?
C10B Mn1B S1B 93.66(9) . 2_556 ?
S1B Mn1B S1B 78.90(2) . 2_556 ?
S1A Mn1B S1B 77.85(2) . 2_556 ?
C1B S1B Mn1B 118.50(8) . . ?
C1B S1B Mn1B 117.30(9) . 2_556 ?
Mn1B S1B Mn1B 99.88(2) . 2_556 ?
C1B S1B Mn1A 116.77(8) . 2_556 ?
Mn1B S1B Mn1A 99.75(2) . 2_556 ?
Mn1B S1B Mn1A 101.44(3) 2_556 2_556 ?
C6B C1B C2B 119.8(2) . . ?
C6B C1B S1B 119.67(19) . . ?
C2B C1B S1B 120.56(19) . . ?
C1B C2B C3B 119.9(3) . . ?
C1B C2B H2B 120(2) . . ?
C3B C2B H2B 120(2) . . ?
C4B C3B C2B 120.1(3) . . ?
C4B C3B H3B 119(2) . . ?
C2B C3B H3B 121(2) . . ?
C3B C4B C5B 120.0(2) . . ?
C3B C4B C7B 120.1(2) . . ?
C5B C4B C7B 119.9(2) . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 118(3) . . ?
C6B C5B H5B 121(3) . . ?
C1B C6B C5B 120.0(3) . . ?
C1B C6B H6B 121(2) . . ?
C5B C6B H6B 119(2) . . ?
F1B C7B F2B 106.6(3) . . ?
F1B C7B F3B 107.2(3) . . ?
F2B C7B F3B 105.2(3) . . ?
F1B C7B C4B 112.2(2) . . ?
F2B C7B C4B 113.5(2) . . ?
F3B C7B C4B 111.8(2) . . ?
O1B C8B Mn1B 178.5(2) . . ?
O2B C9B Mn1B 177.6(3) . . ?
O3B C10B Mn1B 179.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4938
_database_code_depnum_ccdc_archive 'CCDC 1026736'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {1e443e11-b43d-4caf-a3a8-e6dbb952731b}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H16 F4 Mn4 O12 S4'
_chemical_formula_sum            'C36 H16 F4 Mn4 O12 S4'
_chemical_formula_weight         1064.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   19.6504(2)
_cell_length_b                   19.5146(3)
_cell_length_c                   20.7347(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7951.13(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8548
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44429
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9076
_reflns_number_gt                7296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0211P)²+12.1604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9076
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Mn1A Mn 0.41722(2) 0.66418(2) 0.549382(18) 0.01618(9) Uani 1 1 d . . .
S1A S 0.44315(3) 0.78461(3) 0.53676(3) 0.01561(13) Uani 1 1 d . . .
F1A F 0.64808(9) 0.90558(9) 0.70987(9) 0.0343(4) Uani 1 1 d . . .
O1A O 0.55945(11) 0.61593(12) 0.56269(11) 0.0353(5) Uani 1 1 d . . .
O2A O 0.36749(13) 0.52249(12) 0.53218(12) 0.0439(6) Uani 1 1 d . . .
O3A O 0.39665(13) 0.65001(13) 0.68980(10) 0.0392(6) Uani 1 1 d . . .
C1A C 0.50548(13) 0.82286(14) 0.58875(12) 0.0183(5) Uani 1 1 d . . .
C2A C 0.53784(15) 0.88310(15) 0.57194(15) 0.0246(6) Uani 1 1 d . . .
H2A H 0.5293(17) 0.9055(18) 0.5330(16) 0.033(9) Uiso 1 1 d . . .
C3A C 0.58616(15) 0.91200(15) 0.61299(15) 0.0265(6) Uani 1 1 d . . .
H3A H 0.6070(18) 0.950(2) 0.6029(17) 0.041(10) Uiso 1 1 d . . .
C4A C 0.59980(14) 0.87887(15) 0.67024(14) 0.0237(6) Uani 1 1 d . . .
C5A C 0.56719(16) 0.82058(17) 0.68886(14) 0.0277(7) Uani 1 1 d . . .
H5A H 0.5754(17) 0.8021(18) 0.7276(17) 0.034(9) Uiso 1 1 d . . .
C6A C 0.51935(15) 0.79193(16) 0.64737(14) 0.0245(6) Uani 1 1 d . . .
H6A H 0.4928(15) 0.7509(16) 0.6599(14) 0.021(8) Uiso 1 1 d . . .
C7A C 0.50505(15) 0.63538(14) 0.55573(13) 0.0225(6) Uani 1 1 d . . .
C8A C 0.38685(15) 0.57710(15) 0.54012(14) 0.0248(6) Uani 1 1 d . . .
C9A C 0.40630(14) 0.65791(15) 0.63608(14) 0.0241(6) Uani 1 1 d . . .
Mn1B Mn 0.456298(19) 0.79028(2) 0.422243(18) 0.01565(9) Uani 1 1 d . . .
S1B S 0.41052(3) 0.67852(3) 0.43559(3) 0.01569(13) Uani 1 1 d . . .
F1B F 0.54445(9) 0.48655(9) 0.25698(8) 0.0318(4) Uani 1 1 d . . .
O1B O 0.49440(11) 0.93613(11) 0.40734(10) 0.0305(5) Uani 1 1 d . . .
O2B O 0.46572(13) 0.76635(13) 0.28217(10) 0.0427(6) Uani 1 1 d . . .
O3B O 0.59990(10) 0.74596(12) 0.42941(11) 0.0338(5) Uani 1 1 d . . .
C1B C 0.44963(13) 0.61645(13) 0.38367(12) 0.0164(5) Uani 1 1 d . . .
C2B C 0.41429(14) 0.59009(14) 0.33128(13) 0.0207(6) Uani 1 1 d . . .
H2B H 0.3689(16) 0.6018(16) 0.3246(15) 0.025(8) Uiso 1 1 d . . .
C3B C 0.44629(14) 0.54595(15) 0.28836(14) 0.0225(6) Uani 1 1 d . . .
H3B H 0.4237(15) 0.5257(15) 0.2533(13) 0.014(7) Uiso 1 1 d . . .
C4B C 0.51314(15) 0.52940(14) 0.29941(14) 0.0235(6) Uani 1 1 d . . .
C5B C 0.54965(15) 0.55456(16) 0.35048(14) 0.0255(6) Uani 1 1 d . . .
H5B H 0.5952(18) 0.5437(17) 0.3584(16) 0.032(9) Uiso 1 1 d . . .
C6B C 0.51747(14) 0.59837(15) 0.39351(14) 0.0235(6) Uani 1 1 d . . .
H6B H 0.5451(16) 0.6158(16) 0.4294(15) 0.024(8) Uiso 1 1 d . . .
C7B C 0.47984(13) 0.88000(14) 0.41430(13) 0.0200(6) Uani 1 1 d . . .
C8B C 0.45973(15) 0.77770(15) 0.33568(14) 0.0240(6) Uani 1 1 d . . .
C9B C 0.54443(14) 0.76357(14) 0.42734(13) 0.0214(6) Uani 1 1 d . . .
Mn1C Mn 0.33328(2) 0.83460(2) 0.545658(18) 0.01561(9) Uani 1 1 d . . .
S1C S 0.33729(3) 0.81292(3) 0.43282(3) 0.01508(13) Uani 1 1 d . . .
F1C F 0.20499(9) 1.00401(9) 0.25248(8) 0.0275(4) Uani 1 1 d . . .
O1C O 0.37767(12) 0.97617(11) 0.51908(11) 0.0329(5) Uani 1 1 d . . .
O2C O 0.35670(12) 0.85866(13) 0.68475(10) 0.0365(5) Uani 1 1 d . . .
O3C O 0.19030(11) 0.87989(11) 0.55954(11) 0.0322(5) Uani 1 1 d . . .
C1C C 0.29794(13) 0.87288(13) 0.37910(12) 0.0168(5) Uani 1 1 d . . .
C2C C 0.22970(14) 0.89008(14) 0.38791(13) 0.0197(5) Uani 1 1 d . . .
H2C H 0.2030(14) 0.8720(15) 0.4238(14) 0.015(7) Uiso 1 1 d . . .
C3C C 0.19772(14) 0.93408(14) 0.34486(14) 0.0208(6) Uani 1 1 d . . .
H3C H 0.1540(16) 0.9461(16) 0.3493(14) 0.020(8) Uiso 1 1 d . . .
C4C C 0.23528(14) 0.95964(13) 0.29428(13) 0.0191(5) Uani 1 1 d . . .
C5C C 0.30240(14) 0.94346(14) 0.28403(13) 0.0205(6) Uani 1 1 d . . .
H5C H 0.3263(16) 0.9645(16) 0.2506(14) 0.019(8) Uiso 1 1 d . . .
C6C C 0.33396(14) 0.89936(14) 0.32749(13) 0.0193(5) Uani 1 1 d . . .
H6C H 0.3797(14) 0.8834(14) 0.3209(13) 0.012(7) Uiso 1 1 d . . .
C7C C 0.36093(14) 0.92134(14) 0.53056(13) 0.0214(6) Uani 1 1 d . . .
C8C C 0.34604(15) 0.84722(15) 0.63167(13) 0.0230(6) Uani 1 1 d . . .
C9C C 0.24494(14) 0.86156(14) 0.55226(13) 0.0203(5) Uani 1 1 d . . .
Mn1D Mn 0.290909(19) 0.70111(2) 0.426705(18) 0.01522(9) Uani 1 1 d . . .
S1D S 0.30715(3) 0.71385(3) 0.54041(3) 0.01551(13) Uani 1 1 d . . .
F1D F 0.09995(9) 0.60918(9) 0.72096(8) 0.0315(4) Uani 1 1 d . . .
O1D O 0.27746(13) 0.71182(12) 0.28537(10) 0.0384(6) Uani 1 1 d . . .
O2D O 0.14827(10) 0.74729(11) 0.43798(11) 0.0312(5) Uani 1 1 d . . .
O3D O 0.24794(11) 0.55575(10) 0.42368(10) 0.0296(5) Uani 1 1 d . . .
C1D C 0.24488(13) 0.68062(14) 0.59520(12) 0.0180(5) Uani 1 1 d . . .
C2D C 0.23466(15) 0.71313(15) 0.65350(13) 0.0236(6) Uani 1 1 d . . .
H2D H 0.2585(17) 0.7560(18) 0.6641(15) 0.033(9) Uiso 1 1 d . . .
C3D C 0.18614(15) 0.68865(16) 0.69664(14) 0.0259(6) Uani 1 1 d . . .
H3D H 0.1806(16) 0.7069(16) 0.7343(16) 0.022(8) Uiso 1 1 d . . .
C4D C 0.14893(14) 0.63206(15) 0.67986(13) 0.0226(6) Uani 1 1 d . . .
C5D C 0.15915(16) 0.59817(15) 0.62275(15) 0.0265(6) Uani 1 1 d . . .
H5D H 0.1346(17) 0.5603(18) 0.6161(15) 0.028(9) Uiso 1 1 d . . .
C6D C 0.20736(15) 0.62236(15) 0.58003(14) 0.0228(6) Uani 1 1 d . . .
H6D H 0.2127(15) 0.6014(16) 0.5400(15) 0.020(8) Uiso 1 1 d . . .
C7D C 0.28481(14) 0.70623(14) 0.33958(13) 0.0222(6) Uani 1 1 d . . .
C8D C 0.20314(14) 0.72893(14) 0.43340(13) 0.0204(5) Uani 1 1 d . . .
C9D C 0.26535(13) 0.61184(14) 0.42546(13) 0.0195(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C8A 1.811(3) . ?
Mn1A C9A 1.815(3) . ?
Mn1A C7A 1.820(3) . ?
Mn1A S1D 2.3775(7) . ?
Mn1A S1B 2.3796(7) . ?
Mn1A S1A 2.4188(7) . ?
S1A C1A 1.794(3) . ?
S1A Mn1C 2.3763(7) . ?
S1A Mn1B 2.3910(7) . ?
F1A C4A 1.359(3) . ?
O1A C7A 1.144(4) . ?
O2A C8A 1.143(4) . ?
O3A C9A 1.140(3) . ?
C1A C2A 1.381(4) . ?
C1A C6A 1.384(4) . ?
C2A C3A 1.394(4) . ?
C2A H2A 0.93(3) . ?
C3A C4A 1.378(4) . ?
C3A H3A 0.88(4) . ?
C4A C5A 1.361(4) . ?
C5A C6A 1.392(4) . ?
C5A H5A 0.90(4) . ?
C6A H6A 0.99(3) . ?
Mn1B C9B 1.812(3) . ?
Mn1B C8B 1.813(3) . ?
Mn1B C7B 1.818(3) . ?
Mn1B S1B 2.3753(8) . ?
Mn1B S1C 2.3901(7) . ?
S1B C1B 1.794(3) . ?
S1B Mn1D 2.3984(7) . ?
F1B C4B 1.361(3) . ?
O1B C7B 1.141(3) . ?
O2B C8B 1.138(3) . ?
O3B C9B 1.144(3) . ?
C1B C2B 1.388(4) . ?
C1B C6B 1.394(4) . ?
C2B C3B 1.389(4) . ?
C2B H2B 0.93(3) . ?
C3B C4B 1.372(4) . ?
C3B H3B 0.94(3) . ?
C4B C5B 1.370(4) . ?
C5B C6B 1.388(4) . ?
C5B H5B 0.93(3) . ?
C6B H6B 0.98(3) . ?
Mn1C C7C 1.805(3) . ?
Mn1C C8C 1.818(3) . ?
Mn1C C9C 1.819(3) . ?
Mn1C S1C 2.3789(7) . ?
Mn1C S1D 2.4141(7) . ?
S1C C1C 1.791(3) . ?
S1C Mn1D 2.3680(7) . ?
F1C C4C 1.362(3) . ?
O1C C7C 1.144(3) . ?
O2C C8C 1.142(3) . ?
O3C C9C 1.142(3) . ?
C1C C6C 1.383(4) . ?
C1C C2C 1.394(4) . ?
C2C C3C 1.389(4) . ?
C2C H2C 0.98(3) . ?
C3C C4C 1.376(4) . ?
C3C H3C 0.89(3) . ?
C4C C5C 1.373(4) . ?
C5C C6C 1.392(4) . ?
C5C H5C 0.93(3) . ?
C6C H6C 0.96(3) . ?
Mn1D C9D 1.813(3) . ?
Mn1D C8D 1.813(3) . ?
Mn1D C7D 1.813(3) . ?
Mn1D S1D 2.3921(7) . ?
S1D C1D 1.791(3) . ?
F1D C4D 1.361(3) . ?
O1D C7D 1.139(3) . ?
O2D C8D 1.140(3) . ?
O3D C9D 1.147(3) . ?
C1D C2D 1.380(4) . ?
C1D C6D 1.391(4) . ?
C2D C3D 1.392(4) . ?
C2D H2D 0.98(4) . ?
C3D C4D 1.369(4) . ?
C3D H3D 0.86(3) . ?
C4D C5D 1.371(4) . ?
C5D C6D 1.380(4) . ?
C5D H5D 0.89(3) . ?
C6D H6D 0.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8A Mn1A C9A 90.15(13) . . ?
C8A Mn1A C7A 91.74(13) . . ?
C9A Mn1A C7A 91.13(13) . . ?
C8A Mn1A S1D 94.27(9) . . ?
C9A Mn1A S1D 89.86(10) . . ?
C7A Mn1A S1D 173.91(9) . . ?
C8A Mn1A S1B 89.26(9) . . ?
C9A Mn1A S1B 169.64(9) . . ?
C7A Mn1A S1B 99.23(9) . . ?
S1D Mn1A S1B 79.87(2) . . ?
C8A Mn1A S1A 165.80(9) . . ?
C9A Mn1A S1A 101.40(9) . . ?
C7A Mn1A S1A 96.21(9) . . ?
S1D Mn1A S1A 77.71(2) . . ?
S1B Mn1A S1A 77.88(2) . . ?
C1A S1A Mn1C 113.74(9) . . ?
C1A S1A Mn1B 120.24(9) . . ?
Mn1C S1A Mn1B 98.99(3) . . ?
C1A S1A Mn1A 118.88(9) . . ?
Mn1C S1A Mn1A 101.48(3) . . ?
Mn1B S1A Mn1A 100.09(3) . . ?
C2A C1A C6A 120.1(3) . . ?
C2A C1A S1A 121.1(2) . . ?
C6A C1A S1A 118.7(2) . . ?
C1A C2A C3A 120.3(3) . . ?
C1A C2A H2A 122(2) . . ?
C3A C2A H2A 117(2) . . ?
C4A C3A C2A 117.9(3) . . ?
C4A C3A H3A 121(2) . . ?
C2A C3A H3A 121(2) . . ?
F1A C4A C5A 118.5(3) . . ?
F1A C4A C3A 118.5(3) . . ?
C5A C4A C3A 123.0(3) . . ?
C4A C5A C6A 118.6(3) . . ?
C4A C5A H5A 120(2) . . ?
C6A C5A H5A 121(2) . . ?
C1A C6A C5A 120.0(3) . . ?
C1A C6A H6A 118.7(17) . . ?
C5A C6A H6A 121.2(17) . . ?
O1A C7A Mn1A 176.5(3) . . ?
O2A C8A Mn1A 177.8(3) . . ?
O3A C9A Mn1A 175.2(3) . . ?
C9B Mn1B C8B 89.04(13) . . ?
C9B Mn1B C7B 92.25(12) . . ?
C8B Mn1B C7B 91.79(13) . . ?
C9B Mn1B S1B 95.22(9) . . ?
C8B Mn1B S1B 90.29(10) . . ?
C7B Mn1B S1B 172.28(9) . . ?
C9B Mn1B S1C 169.48(9) . . ?
C8B Mn1B S1C 98.76(9) . . ?
C7B Mn1B S1C 94.54(8) . . ?
S1B Mn1B S1C 77.79(2) . . ?
C9B Mn1B S1A 91.84(9) . . ?
C8B Mn1B S1A 168.80(10) . . ?
C7B Mn1B S1A 99.33(9) . . ?
S1B Mn1B S1A 78.51(2) . . ?
S1C Mn1B S1A 79.15(2) . . ?
C1B S1B Mn1B 112.83(9) . . ?
C1B S1B Mn1A 119.47(9) . . ?
Mn1B S1B Mn1A 101.68(3) . . ?
C1B S1B Mn1D 119.86(9) . . ?
Mn1B S1B Mn1D 101.15(3) . . ?
Mn1A S1B Mn1D 98.74(3) . . ?
C2B C1B C6B 119.9(2) . . ?
C2B C1B S1B 120.4(2) . . ?
C6B C1B S1B 119.5(2) . . ?
C1B C2B C3B 120.3(3) . . ?
C1B C2B H2B 120.3(19) . . ?
C3B C2B H2B 119.4(19) . . ?
C4B C3B C2B 118.2(3) . . ?
C4B C3B H3B 118.8(18) . . ?
C2B C3B H3B 122.9(18) . . ?
F1B C4B C5B 118.9(3) . . ?
F1B C4B C3B 118.0(3) . . ?
C5B C4B C3B 123.1(3) . . ?
C4B C5B C6B 118.6(3) . . ?
C4B C5B H5B 124(2) . . ?
C6B C5B H5B 118(2) . . ?
C5B C6B C1B 119.8(3) . . ?
C5B C6B H6B 116.6(18) . . ?
C1B C6B H6B 123.5(18) . . ?
O1B C7B Mn1B 177.9(3) . . ?
O2B C8B Mn1B 174.8(3) . . ?
O3B C9B Mn1B 178.6(3) . . ?
C7C Mn1C C8C 90.09(12) . . ?
C7C Mn1C C9C 91.66(12) . . ?
C8C Mn1C C9C 91.06(12) . . ?
C7C Mn1C S1A 95.63(9) . . ?
C8C Mn1C S1A 90.38(9) . . ?
C9C Mn1C S1A 172.56(9) . . ?
C7C Mn1C S1C 89.21(9) . . ?
C8C Mn1C S1C 169.90(10) . . ?
C9C Mn1C S1C 99.03(9) . . ?
S1A Mn1C S1C 79.66(2) . . ?
C7C Mn1C S1D 166.29(9) . . ?
C8C Mn1C S1D 101.88(9) . . ?
C9C Mn1C S1D 94.74(9) . . ?
S1A Mn1C S1D 77.82(2) . . ?
S1C Mn1C S1D 77.83(2) . . ?
C1C S1C Mn1D 113.74(9) . . ?
C1C S1C Mn1C 118.76(9) . . ?
Mn1D S1C Mn1C 101.76(3) . . ?
C1C S1C Mn1B 119.09(9) . . ?
Mn1D S1C Mn1B 101.61(3) . . ?
Mn1C S1C Mn1B 98.94(3) . . ?
C6C C1C C2C 120.2(2) . . ?
C6C C1C S1C 120.3(2) . . ?
C2C C1C S1C 119.4(2) . . ?
C3C C2C C1C 120.0(3) . . ?
C3C C2C H2C 118.0(17) . . ?
C1C C2C H2C 122.0(17) . . ?
C4C C3C C2C 118.1(3) . . ?
C4C C3C H3C 119.9(19) . . ?
C2C C3C H3C 122.0(19) . . ?
F1C C4C C5C 117.9(2) . . ?
F1C C4C C3C 118.8(2) . . ?
C5C C4C C3C 123.4(2) . . ?
C4C C5C C6C 118.0(3) . . ?
C4C C5C H5C 119.9(19) . . ?
C6C C5C H5C 121.9(19) . . ?
C1C C6C C5C 120.3(2) . . ?
C1C C6C H6C 117.9(17) . . ?
C5C C6C H6C 121.7(17) . . ?
O1C C7C Mn1C 177.9(3) . . ?
O2C C8C Mn1C 175.6(3) . . ?
O3C C9C Mn1C 176.4(3) . . ?
C9D Mn1D C8D 91.45(12) . . ?
C9D Mn1D C7D 91.18(12) . . ?
C8D Mn1D C7D 89.82(12) . . ?
C9D Mn1D S1C 173.04(9) . . ?
C8D Mn1D S1C 94.94(9) . . ?
C7D Mn1D S1C 91.60(9) . . ?
C9D Mn1D S1D 98.67(9) . . ?
C8D Mn1D S1D 91.17(9) . . ?
C7D Mn1D S1D 170.07(9) . . ?
S1C Mn1D S1D 78.47(2) . . ?
C9D Mn1D S1B 95.51(8) . . ?
C8D Mn1D S1B 168.86(9) . . ?
C7D Mn1D S1B 98.71(9) . . ?
S1C Mn1D S1B 77.77(2) . . ?
S1D Mn1D S1B 79.20(2) . . ?
C1D S1D Mn1A 115.10(9) . . ?
C1D S1D Mn1D 119.76(9) . . ?
Mn1A S1D Mn1D 98.98(3) . . ?
C1D S1D Mn1C 118.04(9) . . ?
Mn1A S1D Mn1C 101.59(3) . . ?
Mn1D S1D Mn1C 100.04(3) . . ?
C2D C1D C6D 119.8(3) . . ?
C2D C1D S1D 119.2(2) . . ?
C6D C1D S1D 121.0(2) . . ?
C1D C2D C3D 120.3(3) . . ?
C1D C2D H2D 121.2(19) . . ?
C3D C2D H2D 118.3(19) . . ?
C4D C3D C2D 118.6(3) . . ?
C4D C3D H3D 120(2) . . ?
C2D C3D H3D 122(2) . . ?
F1D C4D C3D 118.9(3) . . ?
F1D C4D C5D 119.1(3) . . ?
C3D C4D C5D 122.0(3) . . ?
C4D C5D C6D 119.3(3) . . ?
C4D C5D H5D 117(2) . . ?
C6D C5D H5D 124(2) . . ?
C5D C6D C1D 119.9(3) . . ?
C5D C6D H6D 120.0(19) . . ?
C1D C6D H6D 120.0(19) . . ?
O1D C7D Mn1D 175.8(3) . . ?
O2D C8D Mn1D 179.0(3) . . ?
O3D C9D Mn1D 178.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4959
_database_code_depnum_ccdc_archive 'CCDC 1026737'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {7dcf31bf-0419-43aa-8b4b-426a13b58290}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H16 Cl4 F4 Mn4 O12 S4'
_chemical_formula_sum            'C37 H16 Cl4 F4 Mn4 O12 S4'
_chemical_formula_weight         1218.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'


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

_cell_length_a                   16.0318(4)
_cell_length_b                   16.1365(5)
_cell_length_c                   17.5547(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.771(2)
_cell_angle_gamma                90
_cell_volume                     4410.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.026
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12283
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8583
_reflns_number_gt                8345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0000P)²+13.5937P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     586
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_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
Mn1A Mn 1.12768(3) 0.63808(3) 0.85666(3) 0.01479(10) Uani 1 1 d . . .
S1A S 1.14314(5) 0.63799(5) 0.99541(5) 0.01401(16) Uani 1 1 d . . .
O1A O 1.07084(19) 0.63583(18) 0.68323(17) 0.0324(7) Uani 1 1 d . . .
O2A O 1.1802(2) 0.46272(17) 0.8495(2) 0.0403(8) Uani 1 1 d . . .
O3A O 1.29747(16) 0.70968(17) 0.85577(18) 0.0300(6) Uani 1 1 d . . .
F1A F 1.44731(14) 0.48693(14) 1.20470(16) 0.0382(6) Uani 1 1 d . . .
C1A C 1.2352(2) 0.59012(18) 1.0571(2) 0.0170(7) Uani 1 1 d . . .
C2A C 1.3081(2) 0.5731(2) 1.0299(2) 0.0232(8) Uani 1 1 d . . .
H2AA H 1.3088 0.5858 0.9772 0.028 Uiso 1 1 calc R . .
C3A C 1.3800(2) 0.5374(2) 1.0795(3) 0.0272(9) Uani 1 1 d . . .
H3AA H 1.4295 0.5246 1.0610 0.033 Uiso 1 1 calc R . .
C4A C 1.3776(2) 0.5210(2) 1.1555(3) 0.0266(8) Uani 1 1 d . . .
C5A C 1.3068(2) 0.5366(2) 1.1845(2) 0.0243(8) Uani 1 1 d . . .
H5AA H 1.3067 0.5234 1.2372 0.029 Uiso 1 1 calc R . .
C6A C 1.2351(2) 0.5723(2) 1.1345(2) 0.0221(7) Uani 1 1 d . . .
H6AA H 1.1857 0.5846 1.1535 0.026 Uiso 1 1 calc R . .
C7A C 1.0939(2) 0.6386(2) 0.7505(2) 0.0222(8) Uani 1 1 d . . .
C8A C 1.1594(2) 0.5300(2) 0.8530(2) 0.0239(8) Uani 1 1 d . . .
C9A C 1.2336(2) 0.6793(2) 0.8566(2) 0.0207(7) Uani 1 1 d . . .
Mn1B Mn 1.00534(3) 0.58631(3) 1.00411(3) 0.01324(10) Uani 1 1 d . . .
S1B S 0.98482(5) 0.61103(5) 0.86690(5) 0.01331(15) Uani 1 1 d . . .
O1B O 1.07179(18) 0.41497(15) 1.00981(18) 0.0298(6) Uani 1 1 d . . .
O2B O 1.03106(17) 0.58057(17) 1.17634(16) 0.0267(6) Uani 1 1 d . . .
O3B O 0.82276(16) 0.53900(17) 0.98281(16) 0.0269(6) Uani 1 1 d . . .
F1B F 0.78355(14) 0.37007(13) 0.64523(14) 0.0296(5) Uani 1 1 d . . .
C1B C 0.9234(2) 0.53700(19) 0.8002(2) 0.0149(6) Uani 1 1 d . . .
C2B C 0.8877(2) 0.5602(2) 0.7233(2) 0.0206(7) Uani 1 1 d . . .
H2BA H 0.8959 0.6150 0.7066 0.025 Uiso 1 1 calc R . .
C3B C 0.8403(2) 0.5041(2) 0.6709(2) 0.0219(7) Uani 1 1 d . . .
H3BA H 0.8155 0.5195 0.6181 0.026 Uiso 1 1 calc R . .
C4B C 0.8299(2) 0.4251(2) 0.6972(2) 0.0207(7) Uani 1 1 d . . .
C5B C 0.8632(2) 0.4003(2) 0.7729(2) 0.0227(8) Uani 1 1 d . . .
H5BA H 0.8544 0.3455 0.7892 0.027 Uiso 1 1 calc R . .
C6B C 0.9103(2) 0.4571(2) 0.8253(2) 0.0200(7) Uani 1 1 d . . .
H6BA H 0.9336 0.4415 0.8783 0.024 Uiso 1 1 calc R . .
C7B C 1.0440(2) 0.4802(2) 1.0055(2) 0.0198(7) Uani 1 1 d . . .
C8B C 1.0222(2) 0.5834(2) 1.1099(2) 0.0187(7) Uani 1 1 d . . .
C9B C 0.8936(2) 0.5571(2) 0.9920(2) 0.0184(7) Uani 1 1 d . . .
Mn1C Mn 0.93121(3) 0.75047(3) 0.85864(3) 0.01324(10) Uani 1 1 d . . .
S1C S 0.97826(5) 0.73117(5) 0.99656(5) 0.01308(15) Uani 1 1 d . . .
O1C O 0.89464(18) 0.77432(16) 0.68665(16) 0.0268(6) Uani 1 1 d . . .
O2C O 0.88933(17) 0.92681(15) 0.87738(17) 0.0282(6) Uani 1 1 d . . .
O3C O 0.75435(15) 0.68933(16) 0.84615(16) 0.0262(6) Uani 1 1 d . . .
F1C F 0.75772(16) 0.85540(14) 1.19634(16) 0.0363(6) Uani 1 1 d . . .
C1C C 0.9117(2) 0.77198(19) 1.0570(2) 0.0151(6) Uani 1 1 d . . .
C2C C 0.9427(2) 0.7738(2) 1.1377(2) 0.0209(7) Uani 1 1 d . . .
H2CA H 0.9993 0.7550 1.1606 0.025 Uiso 1 1 calc R . .
C3C C 0.8912(2) 0.8029(2) 1.1851(2) 0.0247(8) Uani 1 1 d . . .
H3CA H 0.9120 0.8055 1.2404 0.030 Uiso 1 1 calc R . .
C4C C 0.8086(2) 0.8280(2) 1.1496(2) 0.0244(8) Uani 1 1 d . . .
C5C C 0.7767(2) 0.8280(2) 1.0704(2) 0.0250(8) Uani 1 1 d . . .
H5CA H 0.7201 0.8469 1.0479 0.030 Uiso 1 1 calc R . .
C6C C 0.8291(2) 0.7997(2) 1.0234(2) 0.0198(7) Uani 1 1 d . . .
H6CA H 0.8085 0.7994 0.9680 0.024 Uiso 1 1 calc R . .
C7C C 0.9095(2) 0.76373(19) 0.7530(2) 0.0175(7) Uani 1 1 d . . .
C8C C 0.9052(2) 0.8584(2) 0.8701(2) 0.0167(7) Uani 1 1 d . . .
C9C C 0.8220(2) 0.71389(19) 0.8510(2) 0.0183(7) Uani 1 1 d . . .
Mn1D Mn 1.12276(3) 0.78086(3) 1.01931(3) 0.01359(10) Uani 1 1 d . . .
S1D S 1.08101(5) 0.77475(5) 0.87951(5) 0.01361(16) Uani 1 1 d . . .
O1D O 1.06345(17) 0.95182(15) 1.03730(16) 0.0257(6) Uani 1 1 d . . .
O2D O 1.17311(19) 0.75354(17) 1.19053(17) 0.0313(6) Uani 1 1 d . . .
O3D O 1.30217(17) 0.83188(17) 1.02737(18) 0.0319(7) Uani 1 1 d . . .
F1D F 1.16352(14) 1.05747(13) 0.69916(14) 0.0292(5) Uani 1 1 d . . .
C1D C 1.1111(2) 0.85893(19) 0.8246(2) 0.0154(6) Uani 1 1 d . . .
C2D C 1.1434(2) 0.9314(2) 0.8632(2) 0.0200(7) Uani 1 1 d . . .
H2DA H 1.1534 0.9347 0.9187 0.024 Uiso 1 1 calc R . .
C3D C 1.1612(2) 0.9992(2) 0.8208(2) 0.0239(8) Uani 1 1 d . . .
H3DA H 1.1826 1.0495 0.8463 0.029 Uiso 1 1 calc R . .
C4D C 1.1470(2) 0.9911(2) 0.7414(2) 0.0209(7) Uani 1 1 d . . .
C5D C 1.1173(2) 0.9202(2) 0.7015(2) 0.0234(8) Uani 1 1 d . . .
H5DA H 1.1097 0.9171 0.6462 0.028 Uiso 1 1 calc R . .
C6D C 1.0985(2) 0.8527(2) 0.7440(2) 0.0222(7) Uani 1 1 d . . .
H6DA H 1.0772 0.8028 0.7178 0.027 Uiso 1 1 calc R . .
C7D C 1.0878(2) 0.8863(2) 1.0300(2) 0.0176(7) Uani 1 1 d . . .
C8D C 1.1521(2) 0.7653(2) 1.1243(2) 0.0194(7) Uani 1 1 d . . .
C9D C 1.2326(2) 0.8112(2) 1.0230(2) 0.0198(7) Uani 1 1 d . . .
Cl1 Cl 0.48405(6) 0.40159(6) 0.39383(7) 0.0353(2) Uani 1 1 d . . .
Cl2 Cl 0.55090(8) 0.23898(6) 0.37467(7) 0.0393(3) Uani 1 1 d . . .
Cl3 Cl 0.64298(7) 0.34828(7) 0.49470(7) 0.0402(3) Uani 1 1 d . . .
Cl4 Cl 0.48380(8) 0.27588(7) 0.50936(8) 0.0477(3) Uani 1 1 d . . .
C1CL C 0.5399(2) 0.3157(2) 0.4432(2) 0.0262(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A C7A 1.813(4) . ?
Mn1A C8A 1.822(4) . ?
Mn1A C9A 1.824(4) . ?
Mn1A S1B 2.3801(9) . ?
Mn1A S1A 2.3890(10) . ?
Mn1A S1D 2.3932(9) . ?
S1A C1A 1.786(3) . ?
S1A Mn1D 2.3797(9) . ?
S1A Mn1B 2.4000(9) . ?
O1A C7A 1.151(5) . ?
O2A C8A 1.142(4) . ?
O3A C9A 1.138(4) . ?
F1A C4A 1.356(4) . ?
C1A C2A 1.390(5) . ?
C1A C6A 1.389(5) . ?
C2A C3A 1.393(5) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.370(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.373(6) . ?
C5A C6A 1.395(5) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
Mn1B C8B 1.812(4) . ?
Mn1B C9B 1.815(4) . ?
Mn1B C7B 1.818(4) . ?
Mn1B S1C 2.3755(9) . ?
Mn1B S1B 2.3858(10) . ?
S1B C1B 1.794(3) . ?
S1B Mn1C 2.4007(9) . ?
O1B C7B 1.139(4) . ?
O2B C8B 1.143(4) . ?
O3B C9B 1.147(4) . ?
F1B C4B 1.360(4) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.395(4) . ?
C2B C3B 1.383(5) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.380(5) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.369(5) . ?
C5B C6B 1.387(5) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
Mn1C C8C 1.814(3) . ?
Mn1C C7C 1.817(4) . ?
Mn1C C9C 1.822(4) . ?
Mn1C S1D 2.3741(9) . ?
Mn1C S1C 2.3787(10) . ?
S1C C1C 1.799(3) . ?
S1C Mn1D 2.3934(9) . ?
O1C C7C 1.144(4) . ?
O2C C8C 1.146(4) . ?
O3C C9C 1.139(4) . ?
F1C C4C 1.361(4) . ?
C1C C2C 1.386(5) . ?
C1C C6C 1.389(5) . ?
C2C C3C 1.387(5) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.382(5) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.363(6) . ?
C5C C6C 1.387(5) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
Mn1D C8D 1.808(4) . ?
Mn1D C9D 1.815(4) . ?
Mn1D C7D 1.814(3) . ?
Mn1D S1D 2.3873(10) . ?
S1D C1D 1.797(3) . ?
O1D C7D 1.146(4) . ?
O2D C8D 1.146(5) . ?
O3D C9D 1.148(4) . ?
F1D C4D 1.364(4) . ?
C1D C6D 1.384(5) . ?
C1D C2D 1.390(5) . ?
C2D C3D 1.390(5) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.364(5) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.366(5) . ?
C5D C6D 1.393(5) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
Cl1 C1CL 1.762(4) . ?
Cl2 C1CL 1.763(4) . ?
Cl3 C1CL 1.764(4) . ?
Cl4 C1CL 1.752(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7A Mn1A C8A 89.18(17) . . ?
C7A Mn1A C9A 92.76(17) . . ?
C8A Mn1A C9A 94.70(16) . . ?
C7A Mn1A S1B 91.22(12) . . ?
C8A Mn1A S1B 96.23(12) . . ?
C9A Mn1A S1B 168.43(11) . . ?
C7A Mn1A S1A 168.92(12) . . ?
C8A Mn1A S1A 94.22(13) . . ?
C9A Mn1A S1A 97.47(12) . . ?
S1B Mn1A S1A 77.94(3) . . ?
C7A Mn1A S1D 97.99(11) . . ?
C8A Mn1A S1D 171.49(13) . . ?
C9A Mn1A S1D 89.55(11) . . ?
S1B Mn1A S1D 79.13(3) . . ?
S1A Mn1A S1D 77.90(3) . . ?
C1A S1A Mn1D 116.14(11) . . ?
C1A S1A Mn1A 119.27(12) . . ?
Mn1D S1A Mn1A 101.18(3) . . ?
C1A S1A Mn1B 116.86(11) . . ?
Mn1D S1A Mn1B 99.11(3) . . ?
Mn1A S1A Mn1B 101.04(3) . . ?
C2A C1A C6A 119.5(3) . . ?
C2A C1A S1A 121.2(3) . . ?
C6A C1A S1A 119.3(3) . . ?
C1A C2A C3A 120.3(4) . . ?
C1A C2A H2AA 119.8 . . ?
C3A C2A H2AA 119.8 . . ?
C4A C3A C2A 118.5(3) . . ?
C4A C3A H3AA 120.7 . . ?
C2A C3A H3AA 120.7 . . ?
F1A C4A C3A 119.2(3) . . ?
F1A C4A C5A 117.9(4) . . ?
C3A C4A C5A 122.9(3) . . ?
C4A C5A C6A 118.2(4) . . ?
C4A C5A H5AA 120.9 . . ?
C6A C5A H5AA 120.9 . . ?
C1A C6A C5A 120.5(3) . . ?
C1A C6A H6AA 119.8 . . ?
C5A C6A H6AA 119.8 . . ?
O1A C7A Mn1A 177.1(3) . . ?
O2A C8A Mn1A 178.5(4) . . ?
O3A C9A Mn1A 175.8(3) . . ?
C8B Mn1B C9B 90.92(16) . . ?
C8B Mn1B C7B 89.72(15) . . ?
C9B Mn1B C7B 94.61(15) . . ?
C8B Mn1B S1C 93.62(11) . . ?
C9B Mn1B S1C 94.99(11) . . ?
C7B Mn1B S1C 169.78(11) . . ?
C8B Mn1B S1B 171.83(11) . . ?
C9B Mn1B S1B 91.70(12) . . ?
C7B Mn1B S1B 97.78(12) . . ?
S1C Mn1B S1B 78.45(3) . . ?
C8B Mn1B S1A 99.15(11) . . ?
C9B Mn1B S1A 168.64(11) . . ?
C7B Mn1B S1A 90.70(11) . . ?
S1C Mn1B S1A 79.24(3) . . ?
S1B Mn1B S1A 77.61(3) . . ?
C1B S1B Mn1A 117.49(11) . . ?
C1B S1B Mn1B 118.03(11) . . ?
Mn1A S1B Mn1B 101.71(3) . . ?
C1B S1B Mn1C 116.84(11) . . ?
Mn1A S1B Mn1C 99.24(3) . . ?
Mn1B S1B Mn1C 100.31(3) . . ?
C2B C1B C6B 120.0(3) . . ?
C2B C1B S1B 119.4(2) . . ?
C6B C1B S1B 120.6(3) . . ?
C3B C2B C1B 120.3(3) . . ?
C3B C2B H2BA 119.8 . . ?
C1B C2B H2BA 119.8 . . ?
C4B C3B C2B 118.3(3) . . ?
C4B C3B H3BA 120.9 . . ?
C2B C3B H3BA 120.9 . . ?
F1B C4B C5B 119.1(3) . . ?
F1B C4B C3B 117.9(3) . . ?
C5B C4B C3B 123.0(3) . . ?
C4B C5B C6B 118.4(3) . . ?
C4B C5B H5BA 120.8 . . ?
C6B C5B H5BA 120.8 . . ?
C5B C6B C1B 120.0(3) . . ?
C5B C6B H6BA 120.0 . . ?
C1B C6B H6BA 120.0 . . ?
O1B C7B Mn1B 176.2(3) . . ?
O2B C8B Mn1B 178.4(3) . . ?
O3B C9B Mn1B 178.7(3) . . ?
C8C Mn1C C7C 90.39(15) . . ?
C8C Mn1C C9C 94.40(14) . . ?
C7C Mn1C C9C 90.91(16) . . ?
C8C Mn1C S1D 94.33(11) . . ?
C7C Mn1C S1D 94.55(11) . . ?
C9C Mn1C S1D 169.67(11) . . ?
C8C Mn1C S1C 92.21(11) . . ?
C7C Mn1C S1C 172.74(11) . . ?
C9C Mn1C S1C 95.65(11) . . ?
S1D Mn1C S1C 78.50(3) . . ?
C8C Mn1C S1B 169.15(11) . . ?
C7C Mn1C S1B 98.68(10) . . ?
C9C Mn1C S1B 91.42(10) . . ?
S1D Mn1C S1B 79.10(3) . . ?
S1C Mn1C S1B 78.09(3) . . ?
C1C S1C Mn1B 116.97(11) . . ?
C1C S1C Mn1C 117.61(11) . . ?
Mn1B S1C Mn1C 101.25(3) . . ?
C1C S1C Mn1D 117.72(11) . . ?
Mn1B S1C Mn1D 99.41(3) . . ?
Mn1C S1C Mn1D 100.71(3) . . ?
C2C C1C C6C 120.1(3) . . ?
C2C C1C S1C 119.5(3) . . ?
C6C C1C S1C 120.4(3) . . ?
C3C C2C C1C 120.0(3) . . ?
C3C C2C H2CA 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C4C C3C C2C 118.2(4) . . ?
C4C C3C H3CA 120.9 . . ?
C2C C3C H3CA 120.9 . . ?
F1C C4C C5C 118.8(3) . . ?
F1C C4C C3C 118.1(4) . . ?
C5C C4C C3C 123.1(3) . . ?
C4C C5C C6C 118.2(3) . . ?
C4C C5C H5CA 120.9 . . ?
C6C C5C H5CA 120.9 . . ?
C1C C6C C5C 120.3(4) . . ?
C1C C6C H6CA 119.8 . . ?
C5C C6C H6CA 119.8 . . ?
O1C C7C Mn1C 177.9(3) . . ?
O2C C8C Mn1C 179.5(3) . . ?
O3C C9C Mn1C 178.5(3) . . ?
C8D Mn1D C9D 89.24(16) . . ?
C8D Mn1D C7D 92.12(15) . . ?
C9D Mn1D C7D 93.68(15) . . ?
C8D Mn1D S1A 91.82(11) . . ?
C9D Mn1D S1A 95.45(11) . . ?
C7D Mn1D S1A 170.11(11) . . ?
C8D Mn1D S1D 169.59(11) . . ?
C9D Mn1D S1D 94.57(12) . . ?
C7D Mn1D S1D 97.29(11) . . ?
S1A Mn1D S1D 78.19(3) . . ?
C8D Mn1D S1C 97.48(11) . . ?
C9D Mn1D S1C 171.55(12) . . ?
C7D Mn1D S1C 91.20(11) . . ?
S1A Mn1D S1C 79.29(3) . . ?
S1D Mn1D S1C 77.95(3) . . ?
C1D S1D Mn1C 115.63(11) . . ?
C1D S1D Mn1D 118.38(12) . . ?
Mn1C S1D Mn1D 101.02(4) . . ?
C1D S1D Mn1A 118.18(11) . . ?
Mn1C S1D Mn1A 99.63(3) . . ?
Mn1D S1D Mn1A 100.84(3) . . ?
C6D C1D C2D 120.4(3) . . ?
C6D C1D S1D 120.1(3) . . ?
C2D C1D S1D 119.4(3) . . ?
C1D C2D C3D 120.1(3) . . ?
C1D C2D H2DA 119.9 . . ?
C3D C2D H2DA 119.9 . . ?
C4D C3D C2D 117.7(3) . . ?
C4D C3D H3DA 121.1 . . ?
C2D C3D H3DA 121.1 . . ?
C3D C4D F1D 118.2(3) . . ?
C3D C4D C5D 123.9(3) . . ?
F1D C4D C5D 117.9(3) . . ?
C4D C5D C6D 118.3(3) . . ?
C4D C5D H5DA 120.9 . . ?
C6D C5D H5DA 120.9 . . ?
C1D C6D C5D 119.6(3) . . ?
C1D C6D H6DA 120.2 . . ?
C5D C6D H6DA 120.2 . . ?
O1D C7D Mn1D 177.8(3) . . ?
O2D C8D Mn1D 177.5(3) . . ?
O3D C9D Mn1D 177.8(3) . . ?
Cl4 C1CL Cl1 109.4(2) . . ?
Cl4 C1CL Cl3 109.6(2) . . ?
Cl1 C1CL Cl3 108.8(2) . . ?
Cl4 C1CL Cl2 110.2(2) . . ?
Cl1 C1CL Cl2 109.8(2) . . ?
Cl3 C1CL Cl2 109.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4651
_database_code_depnum_ccdc_archive 'CCDC 1026738'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {0301bebf-fb79-41c0-b732-f7683cf54cf4}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H33 Mn3 O12 S3'
_chemical_formula_sum            'C39 H33 Mn3 O12 S3'
_chemical_formula_weight         954.65

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.7224(2)
_cell_length_b                   14.5346(6)
_cell_length_c                   16.5814(6)
_cell_angle_alpha                103.291(1)
_cell_angle_beta                 91.005(2)
_cell_angle_gamma                98.173(2)
_cell_volume                     2022.29(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12266
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9033
_reflns_number_gt                7537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0382P)²+8.6734P] 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         9033
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.004
_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 0.24335(6) 0.55392(4) 0.12290(4) 0.01457(13) Uani 1 1 d . . .
Mn2 Mn 0.45609(7) 0.81042(4) 0.31001(4) 0.01441(13) Uani 1 1 d . . .
Mn3 Mn 0.24713(7) 0.55099(4) 0.39345(4) 0.01591(14) Uani 1 1 d . . .
S1 S 0.28119(11) 0.72349(7) 0.19351(6) 0.01505(19) Uani 1 1 d . . .
S2 S 0.29316(12) 0.71647(7) 0.38596(6) 0.0204(2) Uani 1 1 d . . .
S3 S 0.31557(11) 0.50888(7) 0.24950(6) 0.01562(19) Uani 1 1 d . . .
O1 O 0.1657(4) 0.3540(2) 0.02517(19) 0.0258(7) Uani 1 1 d . . .
O2 O 0.1828(4) 0.6061(2) -0.03555(19) 0.0254(7) Uani 1 1 d . . .
O3 O 0.5780(3) 0.5430(2) 0.08950(19) 0.0248(6) Uani 1 1 d . . .
O4 O -0.0859(3) 0.5681(2) 0.1713(2) 0.0303(7) Uani 1 1 d . . .
O5 O 0.2462(4) 0.9594(2) 0.3485(2) 0.0336(8) Uani 1 1 d . . .
O6 O 0.6809(3) 0.6692(2) 0.2717(2) 0.0280(7) Uani 1 1 d . . .
O7 O 0.6488(4) 0.9234(2) 0.4588(2) 0.0322(7) Uani 1 1 d . . .
O8 O 0.6281(4) 0.9304(2) 0.2103(2) 0.0299(7) Uani 1 1 d . . .
O9 O 0.1736(4) 0.6020(3) 0.5699(2) 0.0306(7) Uani 1 1 d . . .
O10 O 0.1828(4) 0.3496(2) 0.4077(2) 0.0328(8) Uani 1 1 d . . .
O11 O -0.0853(4) 0.5610(3) 0.3493(2) 0.0338(8) Uani 1 1 d . . .
O12 O 0.5864(4) 0.5614(3) 0.4353(2) 0.0315(7) Uani 1 1 d . . .
C1 C 0.2712(4) 0.7898(3) 0.1147(2) 0.0156(7) Uani 1 1 d . . .
C2 C 0.1318(5) 0.8255(3) 0.1049(3) 0.0200(8) Uani 1 1 d . . .
C3 C 0.1179(5) 0.8736(3) 0.0420(3) 0.0228(8) Uani 1 1 d . . .
H3A H 0.0235 0.8969 0.0347 0.027 Uiso 1 1 calc R . .
C4 C 0.2355(6) 0.8886(3) -0.0098(3) 0.0286(10) Uani 1 1 d . . .
C5 C 0.3715(5) 0.8526(3) 0.0007(3) 0.0240(9) Uani 1 1 d . . .
H5A H 0.4539 0.8630 -0.0344 0.029 Uiso 1 1 calc R . .
C6 C 0.3917(5) 0.8016(3) 0.0610(3) 0.0197(8) Uani 1 1 d . . .
C7 C -0.0043(5) 0.8128(3) 0.1586(3) 0.0240(9) Uani 1 1 d . . .
H7A H -0.0838 0.8492 0.1456 0.036 Uiso 1 1 calc R . .
H7B H 0.0306 0.8360 0.2172 0.036 Uiso 1 1 calc R . .
H7C H -0.0478 0.7449 0.1478 0.036 Uiso 1 1 calc R . .
C8 C 0.2194(7) 0.9442(4) -0.0755(3) 0.0401(12) Uani 1 1 d . . .
H8A H 0.2479 0.9076 -0.1290 0.060 Uiso 1 1 calc R . .
H8B H 0.2881 1.0057 -0.0600 0.060 Uiso 1 1 calc R . .
H8C H 0.1118 0.9555 -0.0801 0.060 Uiso 1 1 calc R . .
C9 C 0.5378(5) 0.7572(3) 0.0601(3) 0.0250(9) Uani 1 1 d . . .
H9A H 0.6257 0.8019 0.0491 0.037 Uiso 1 1 calc R . .
H9B H 0.5264 0.6979 0.0165 0.037 Uiso 1 1 calc R . .
H9C H 0.5564 0.7429 0.1141 0.037 Uiso 1 1 calc R . .
C10 C 0.2337(5) 0.7894(3) 0.4786(2) 0.0186(8) Uani 1 1 d . . .
C11 C 0.3234(5) 0.8101(3) 0.5536(2) 0.0186(8) Uani 1 1 d . . .
C12 C 0.2644(5) 0.8626(3) 0.6249(3) 0.0200(8) Uani 1 1 d . . .
H12A H 0.3250 0.8777 0.6756 0.024 Uiso 1 1 calc R . .
C13 C 0.1202(5) 0.8937(3) 0.6243(2) 0.0200(8) Uani 1 1 d . . .
C14 C 0.0359(5) 0.8727(3) 0.5486(3) 0.0238(9) Uani 1 1 d . . .
H14A H -0.0615 0.8945 0.5466 0.029 Uiso 1 1 calc R . .
C15 C 0.0884(5) 0.8212(3) 0.4760(3) 0.0193(8) Uani 1 1 d . . .
C16 C 0.4779(5) 0.7767(3) 0.5624(3) 0.0239(9) Uani 1 1 d . . .
H16A H 0.5513 0.8293 0.5963 0.036 Uiso 1 1 calc R . .
H16B H 0.5182 0.7563 0.5074 0.036 Uiso 1 1 calc R . .
H16C H 0.4644 0.7229 0.5893 0.036 Uiso 1 1 calc R . .
C17 C 0.0567(6) 0.9474(4) 0.7011(3) 0.0302(10) Uani 1 1 d . . .
H17A H -0.0527 0.9214 0.7036 0.045 Uiso 1 1 calc R . .
H17B H 0.0655 1.0152 0.7001 0.045 Uiso 1 1 calc R . .
H17C H 0.1155 0.9410 0.7499 0.045 Uiso 1 1 calc R . .
C18 C -0.0177(5) 0.8000(4) 0.3983(3) 0.0276(9) Uani 1 1 d . . .
H18A H -0.0518 0.8593 0.3914 0.041 Uiso 1 1 calc R . .
H18B H -0.1083 0.7538 0.4034 0.041 Uiso 1 1 calc R . .
H18C H 0.0386 0.7733 0.3499 0.041 Uiso 1 1 calc R . .
C19 C 0.3239(4) 0.3825(3) 0.2241(2) 0.0161(7) Uani 1 1 d . . .
C20 C 0.1882(5) 0.3143(3) 0.2091(3) 0.0199(8) Uani 1 1 d . . .
C21 C 0.2025(5) 0.2175(3) 0.1934(3) 0.0221(8) Uani 1 1 d . . .
H21A H 0.1110 0.1717 0.1825 0.026 Uiso 1 1 calc R . .
C22 C 0.3455(5) 0.1854(3) 0.1930(3) 0.0217(8) Uani 1 1 d . . .
C23 C 0.4774(5) 0.2544(3) 0.2077(2) 0.0197(8) Uani 1 1 d . . .
H23A H 0.5762 0.2339 0.2071 0.024 Uiso 1 1 calc R . .
C24 C 0.4710(5) 0.3523(3) 0.2235(2) 0.0174(8) Uani 1 1 d . . .
C25 C 0.0268(5) 0.3393(3) 0.2115(3) 0.0248(9) Uani 1 1 d . . .
H25A H -0.0273 0.3164 0.2561 0.037 Uiso 1 1 calc R . .
H25B H -0.0296 0.3091 0.1582 0.037 Uiso 1 1 calc R . .
H25C H 0.0321 0.4089 0.2218 0.037 Uiso 1 1 calc R . .
C26 C 0.3566(6) 0.0810(3) 0.1804(3) 0.0340(11) Uani 1 1 d . . .
H26A H 0.2715 0.0503 0.2074 0.051 Uiso 1 1 calc R . .
H26B H 0.4560 0.0736 0.2047 0.051 Uiso 1 1 calc R . .
H26C H 0.3496 0.0510 0.1209 0.051 Uiso 1 1 calc R . .
C27 C 0.6223(5) 0.4192(3) 0.2382(3) 0.0224(8) Uani 1 1 d . . .
H27A H 0.6822 0.4075 0.2844 0.034 Uiso 1 1 calc R . .
H27B H 0.6018 0.4854 0.2518 0.034 Uiso 1 1 calc R . .
H27C H 0.6813 0.4082 0.1880 0.034 Uiso 1 1 calc R . .
C28 C 0.1950(4) 0.4297(3) 0.0655(3) 0.0199(8) Uani 1 1 d . . .
C29 C 0.2064(4) 0.5878(3) 0.0263(3) 0.0186(8) Uani 1 1 d . . .
C30 C 0.4524(5) 0.5502(3) 0.1028(2) 0.0175(8) Uani 1 1 d . . .
C31 C 0.0377(5) 0.5615(3) 0.1536(3) 0.0204(8) Uani 1 1 d . . .
C32 C 0.3205(5) 0.9010(3) 0.3336(2) 0.0199(8) Uani 1 1 d . . .
C33 C 0.5921(5) 0.7196(3) 0.2862(2) 0.0188(8) Uani 1 1 d . . .
C34 C 0.5742(5) 0.8773(3) 0.4024(3) 0.0215(8) Uani 1 1 d . . .
C35 C 0.5614(5) 0.8821(3) 0.2477(3) 0.0207(8) Uani 1 1 d . . .
C36 C 0.2051(5) 0.5848(3) 0.5015(3) 0.0215(8) Uani 1 1 d . . .
C37 C 0.2065(5) 0.4262(3) 0.3991(3) 0.0251(9) Uani 1 1 d . . .
C38 C 0.0400(5) 0.5554(3) 0.3637(3) 0.0219(8) Uani 1 1 d . . .
C39 C 0.4585(5) 0.5574(3) 0.4191(2) 0.0196(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C29 1.817(4) . ?
Mn1 C28 1.823(4) . ?
Mn1 C30 1.866(4) . ?
Mn1 C31 1.885(4) . ?
Mn1 S3 2.4361(11) . ?
Mn1 S1 2.4459(11) . ?
Mn2 C35 1.804(4) . ?
Mn2 C34 1.824(4) . ?
Mn2 C32 1.873(4) . ?
Mn2 C33 1.878(4) . ?
Mn2 S2 2.4025(11) . ?
Mn2 S1 2.4252(11) . ?
Mn3 C36 1.804(4) . ?
Mn3 C37 1.822(5) . ?
Mn3 C39 1.869(4) . ?
Mn3 C38 1.879(4) . ?
Mn3 S2 2.4137(12) . ?
Mn3 S3 2.4310(11) . ?
S1 C1 1.800(4) . ?
S2 C10 1.786(4) . ?
S3 C19 1.800(4) . ?
O1 C28 1.140(5) . ?
O2 C29 1.140(5) . ?
O3 C30 1.135(5) . ?
O4 C31 1.134(5) . ?
O5 C32 1.126(5) . ?
O6 C33 1.132(5) . ?
O7 C34 1.146(5) . ?
O8 C35 1.145(5) . ?
O9 C36 1.152(5) . ?
O10 C37 1.145(5) . ?
O11 C38 1.133(5) . ?
O12 C39 1.133(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.409(5) . ?
C2 C3 1.395(6) . ?
C2 C7 1.512(6) . ?
C3 C4 1.375(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(6) . ?
C4 C8 1.515(6) . ?
C5 C6 1.397(6) . ?
C5 H5A 0.9500 . ?
C6 C9 1.507(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.404(6) . ?
C10 C15 1.413(6) . ?
C11 C12 1.401(6) . ?
C11 C16 1.512(5) . ?
C12 C13 1.397(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(6) . ?
C13 C17 1.493(6) . ?
C14 C15 1.386(6) . ?
C14 H14A 0.9500 . ?
C15 C18 1.519(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.410(5) . ?
C19 C24 1.414(5) . ?
C20 C21 1.394(6) . ?
C20 C25 1.503(6) . ?
C21 C22 1.392(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(6) . ?
C22 C26 1.501(6) . ?
C23 C24 1.396(6) . ?
C23 H23A 0.9500 . ?
C24 C27 1.503(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C29 Mn1 C28 87.50(18) . . ?
C29 Mn1 C30 92.39(17) . . ?
C28 Mn1 C30 90.18(17) . . ?
C29 Mn1 C31 91.97(18) . . ?
C28 Mn1 C31 92.87(17) . . ?
C30 Mn1 C31 174.78(17) . . ?
C29 Mn1 S3 175.19(13) . . ?
C28 Mn1 S3 92.66(13) . . ?
C30 Mn1 S3 82.79(12) . . ?
C31 Mn1 S3 92.83(13) . . ?
C29 Mn1 S1 88.55(13) . . ?
C28 Mn1 S1 173.67(13) . . ?
C30 Mn1 S1 94.92(12) . . ?
C31 Mn1 S1 82.33(13) . . ?
S3 Mn1 S1 91.70(4) . . ?
C35 Mn2 C34 90.79(19) . . ?
C35 Mn2 C32 88.68(18) . . ?
C34 Mn2 C32 88.24(18) . . ?
C35 Mn2 C33 91.21(18) . . ?
C34 Mn2 C33 91.81(18) . . ?
C32 Mn2 C33 179.87(19) . . ?
C35 Mn2 S2 174.40(14) . . ?
C34 Mn2 S2 93.28(14) . . ?
C32 Mn2 S2 87.61(13) . . ?
C33 Mn2 S2 92.50(13) . . ?
C35 Mn2 S1 92.15(14) . . ?
C34 Mn2 S1 175.48(14) . . ?
C32 Mn2 S1 88.41(13) . . ?
C33 Mn2 S1 91.55(12) . . ?
S2 Mn2 S1 83.55(4) . . ?
C36 Mn3 C37 88.5(2) . . ?
C36 Mn3 C39 92.29(18) . . ?
C37 Mn3 C39 92.16(19) . . ?
C36 Mn3 C38 89.62(19) . . ?
C37 Mn3 C38 93.22(19) . . ?
C39 Mn3 C38 174.34(18) . . ?
C36 Mn3 S2 91.06(14) . . ?
C37 Mn3 S2 178.36(14) . . ?
C39 Mn3 S2 89.43(13) . . ?
C38 Mn3 S2 85.20(13) . . ?
C36 Mn3 S3 177.46(14) . . ?
C37 Mn3 S3 92.61(14) . . ?
C39 Mn3 S3 85.39(12) . . ?
C38 Mn3 S3 92.59(14) . . ?
S2 Mn3 S3 87.90(4) . . ?
C1 S1 Mn2 112.09(13) . . ?
C1 S1 Mn1 107.08(13) . . ?
Mn2 S1 Mn1 129.94(4) . . ?
C10 S2 Mn2 111.37(14) . . ?
C10 S2 Mn3 109.45(14) . . ?
Mn2 S2 Mn3 136.33(5) . . ?
C19 S3 Mn3 106.93(13) . . ?
C19 S3 Mn1 108.09(13) . . ?
Mn3 S3 Mn1 134.93(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 S1 122.7(3) . . ?
C2 C1 S1 117.1(3) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C7 118.5(4) . . ?
C1 C2 C7 123.0(4) . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C8 121.4(4) . . ?
C5 C4 C8 120.5(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C9 117.2(4) . . ?
C1 C6 C9 124.3(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.4(4) . . ?
C11 C10 S2 121.4(3) . . ?
C15 C10 S2 118.1(3) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C16 117.9(4) . . ?
C10 C11 C16 123.9(4) . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C14 C13 C12 117.4(4) . . ?
C14 C13 C17 120.4(4) . . ?
C12 C13 C17 122.2(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C14 C15 C10 118.9(4) . . ?
C14 C15 C18 117.2(4) . . ?
C10 C15 C18 123.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.0(4) . . ?
C20 C19 S3 121.7(3) . . ?
C24 C19 S3 118.2(3) . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 C25 117.2(4) . . ?
C19 C20 C25 123.9(4) . . ?
C22 C21 C20 122.6(4) . . ?
C22 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
C23 C22 C21 117.2(4) . . ?
C23 C22 C26 121.4(4) . . ?
C21 C22 C26 121.3(4) . . ?
C22 C23 C24 122.9(4) . . ?
C22 C23 H23A 118.5 . . ?
C24 C23 H23A 118.5 . . ?
C23 C24 C19 118.3(4) . . ?
C23 C24 C27 117.5(4) . . ?
C19 C24 C27 124.1(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 Mn1 175.8(4) . . ?
O2 C29 Mn1 177.9(4) . . ?
O3 C30 Mn1 176.6(4) . . ?
O4 C31 Mn1 178.2(4) . . ?
O5 C32 Mn2 176.1(4) . . ?
O6 C33 Mn2 176.0(4) . . ?
O7 C34 Mn2 176.5(4) . . ?
O8 C35 Mn2 177.6(4) . . ?
O9 C36 Mn3 176.6(4) . . ?
O10 C37 Mn3 176.0(4) . . ?
O11 C38 Mn3 176.7(4) . . ?
O12 C39 Mn3 179.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO4441
_database_code_depnum_ccdc_archive 'CCDC 1026739'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_publcif_datablock.id            {88f507e3-8c21-4585-b2cf-f7af1f36221d}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Mn2 O6 S4'
_chemical_formula_sum            'C34 H26 Mn2 O6 S4'
_chemical_formula_weight         768.67

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   23.9640(15)
_cell_length_b                   12.8427(8)
_cell_length_c                   13.5112(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.910(4)
_cell_angle_gamma                90
_cell_volume                     3884.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11081
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4369
_reflns_number_gt                3296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0503P)²+14.6152P] 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         4369
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002

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 0.32192(3) 0.29837(5) 0.01798(4) 0.02906(18) Uani 1 1 d . . .
S1 S 0.28141(5) 0.14540(8) 0.06237(7) 0.0305(2) Uani 1 1 d . . .
S2 S 0.31229(4) 0.36213(8) 0.17223(7) 0.0300(2) Uani 1 1 d . . .
O1 O 0.36234(15) 0.5032(2) -0.0289(2) 0.0431(8) Uani 1 1 d . . .
O2 O 0.32594(15) 0.2004(3) -0.1775(2) 0.0478(8) Uani 1 1 d . . .
O3 O 0.44726(15) 0.2338(3) 0.1241(3) 0.0530(9) Uani 1 1 d . . .
C1 C 0.30076(18) 0.1551(3) 0.2022(3) 0.0311(9) Uani 1 1 d . . .
C2 C 0.29639(19) 0.0688(3) 0.2609(3) 0.0378(10) Uani 1 1 d . . .
H2A H 0.2848 0.0035 0.2268 0.045 Uiso 1 1 calc R . .
C3 C 0.3089(2) 0.0775(4) 0.3695(3) 0.0448(11) Uani 1 1 d . . .
H3A H 0.3071 0.0173 0.4090 0.054 Uiso 1 1 calc R . .
C4 C 0.3239(2) 0.1723(4) 0.4206(3) 0.0459(11) Uani 1 1 d . . .
C5 C 0.3276(2) 0.2601(4) 0.3617(3) 0.0413(11) Uani 1 1 d . . .
H5A H 0.3374 0.3260 0.3954 0.050 Uiso 1 1 calc R . .
C6 C 0.31682(18) 0.2505(3) 0.2534(3) 0.0331(9) Uani 1 1 d . . .
C7 C 0.3358(3) 0.1819(5) 0.5384(4) 0.0649(17) Uani 1 1 d . . .
H7A H 0.3344 0.1127 0.5680 0.097 Uiso 1 1 calc R . .
H7B H 0.3053 0.2265 0.5492 0.097 Uiso 1 1 calc R . .
H7C H 0.3754 0.2126 0.5739 0.097 Uiso 1 1 calc R . .
C8 C 0.37386(17) 0.4432(3) 0.2443(3) 0.0286(8) Uani 1 1 d . . .
C9 C 0.36311(18) 0.5496(3) 0.2306(3) 0.0295(8) Uani 1 1 d . . .
H9A H 0.3249 0.5747 0.1872 0.035 Uiso 1 1 calc R . .
C10 C 0.40915(18) 0.6186(3) 0.2812(3) 0.0321(9) Uani 1 1 d . . .
H10A H 0.4022 0.6914 0.2712 0.038 Uiso 1 1 calc R . .
C11 C 0.46488(18) 0.5835(3) 0.3458(3) 0.0315(9) Uani 1 1 d . . .
C12 C 0.47417(18) 0.4771(3) 0.3568(3) 0.0338(9) Uani 1 1 d . . .
H12A H 0.5123 0.4519 0.4004 0.041 Uiso 1 1 calc R . .
C13 C 0.42984(18) 0.4067(3) 0.3063(3) 0.0313(9) Uani 1 1 d . . .
H13A H 0.4375 0.3340 0.3139 0.038 Uiso 1 1 calc R . .
C14 C 0.5136(2) 0.6608(4) 0.4016(3) 0.0391(10) Uani 1 1 d . . .
H14A H 0.5513 0.6236 0.4363 0.059 Uiso 1 1 calc R . .
H14B H 0.5028 0.6990 0.4549 0.059 Uiso 1 1 calc R . .
H14C H 0.5185 0.7100 0.3497 0.059 Uiso 1 1 calc R . .
C15 C 0.34625(18) 0.4235(3) -0.0129(3) 0.0315(9) Uani 1 1 d . . .
C16 C 0.32362(19) 0.2389(3) -0.1032(3) 0.0369(9) Uani 1 1 d . . .
C17 C 0.3984(2) 0.2571(3) 0.0849(3) 0.0371(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C15 1.808(4) . ?
Mn1 C17 1.810(5) . ?
Mn1 C16 1.820(4) . ?
Mn1 S2 2.3260(11) . ?
Mn1 S1 2.3615(11) . ?
Mn1 S1 2.4317(12) 7 ?
S1 C1 1.782(4) . ?
S1 Mn1 2.4316(12) 7 ?
S2 C6 1.784(4) . ?
S2 C8 1.784(4) . ?
O1 C15 1.142(5) . ?
O2 C16 1.138(5) . ?
O3 C17 1.139(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.392(6) . ?
C2 C3 1.393(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C7 1.518(6) . ?
C5 C6 1.398(6) . ?
C5 H5A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.385(6) . ?
C8 C9 1.391(5) . ?
C9 C10 1.390(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(6) . ?
C11 C14 1.514(6) . ?
C12 C13 1.376(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C15 Mn1 C17 91.32(19) . . ?
C15 Mn1 C16 93.05(18) . . ?
C17 Mn1 C16 88.99(19) . . ?
C15 Mn1 S2 92.12(12) . . ?
C17 Mn1 S2 93.58(13) . . ?
C16 Mn1 S2 174.18(13) . . ?
C15 Mn1 S1 173.44(13) . . ?
C17 Mn1 S1 93.69(14) . . ?
C16 Mn1 S1 91.28(13) . . ?
S2 Mn1 S1 83.34(4) . . ?
C15 Mn1 S1 89.66(13) . 7 ?
C17 Mn1 S1 176.83(13) . 7 ?
C16 Mn1 S1 93.97(14) . 7 ?
S2 Mn1 S1 83.38(4) . 7 ?
S1 Mn1 S1 85.13(4) . 7 ?
C1 S1 Mn1 103.64(13) . . ?
C1 S1 Mn1 106.90(14) . 7 ?
Mn1 S1 Mn1 94.87(4) . 7 ?
C6 S2 C8 106.02(19) . . ?
C6 S2 Mn1 105.31(14) . . ?
C8 S2 Mn1 111.56(12) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 S1 120.4(3) . . ?
C6 C1 S1 120.6(3) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C7 120.3(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 S2 117.2(3) . . ?
C5 C6 S2 121.4(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 120.4(4) . . ?
C13 C8 S2 124.5(3) . . ?
C9 C8 S2 115.0(3) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C14 120.0(4) . . ?
C12 C11 C14 121.9(4) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C8 119.1(4) . . ?
C12 C13 H13A 120.4 . . ?
C8 C13 H13A 120.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Mn1 177.8(4) . . ?
O2 C16 Mn1 178.3(4) . . ?
O3 C17 Mn1 177.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.095
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.031 388 39 ' '
2 0.000 0.500 0.553 388 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
