#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179335 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323242
loop_
_publ_author_name
'Rema Devy'
'Jagadese J. Vittal'
'Philip A. W. Dean'
_publ_contact_author
; 
     Dr. Jagadese J. Vittal
     Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
;
_publ_contact_author_email       chmjjv@.nus.sg
_publ_contact_author_fax         '(65) 779 1691'
_publ_contact_author_phone       '(65) 874 2975'
_publ_section_title
;
 Synthesis and Stereochemistry of Homoleptic Transition Metal Thiobenzoate
 Complexes, (Ph4P)[M(SC{O}Ph)3] (M = Mn, Co, and Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6939
_journal_page_last               6941
_journal_paper_doi               10.1021/ic980394j
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(Ph~4~P)[Mn(SCOPh)~3~] '
_chemical_formula_sum            'C45 H35 Mn O3 P S3'
_chemical_formula_weight         805.82
_chemical_name_systematic
; 
Tetraphenylphosphonium tri(thiobenzoato-O,S)manganate(II)' 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.2996(5)
_cell_length_b                   13.2996(5)
_cell_length_c                   19.9335(11)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.04
_cell_volume                     3053.5(2)
_computing_cell_refinement       'SAINR (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6366
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.90773
_exptl_absorpt_correction_T_min  0.3539
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       'big blocks cut into cube'
_exptl_crystal_F_000             1251
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_obs          0.0532
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+2.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1436
_refine_ls_wR_factor_obs         0.1315
_reflns_number_observed          1646
_reflns_number_total             2250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980394j_2.cif
_cod_data_source_block           jj2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+2.2732P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+2.2732P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4323242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.30673(7) 0.0857(5) Uani 1 d S .
S1 S 0.1352(2) 0.2000(2) 0.25385(9) 0.1152(6) Uani 1 d . .
O1 O 0.1598(3) 0.1136(3) 0.3642(2) 0.0862(10) Uani 1 d . .
C1 C 0.2092(4) 0.1955(4) 0.3224(3) 0.0773(12) Uani 1 d . .
C2 C 0.3326(5) 0.2844(4) 0.3334(3) 0.0812(13) Uani 1 d . .
C3 C 0.3864(6) 0.2847(5) 0.3919(4) 0.111(2) Uani 1 d . .
H3 H 0.3456(6) 0.2284(5) 0.4243(4) 0.134 Uiso 1 calc R .
C4 C 0.5000(8) 0.3673(7) 0.4034(6) 0.145(3) Uani 1 d . .
H4 H 0.5346(8) 0.3718(7) 0.4446(6) 0.174 Uiso 1 calc R .
C5 C 0.5626(7) 0.4446(8) 0.3518(7) 0.154(4) Uani 1 d . .
H5 H 0.6423(7) 0.4936(8) 0.3561(7) 0.185 Uiso 1 calc R .
C6 C 0.5079(8) 0.4485(9) 0.2955(7) 0.175(5) Uani 1 d . .
H6 H 0.5471(8) 0.5070(9) 0.2640(7) 0.210 Uiso 1 calc R .
C7 C 0.3930(7) 0.3646(7) 0.2851(4) 0.140(3) Uani 1 d . .
H7 H 0.3569(7) 0.3631(7) 0.2449(4) 0.168 Uiso 1 calc R .
P1 P 0.0000 0.0000 0.74069(9) 0.0601(4) Uani 1 d S .
C11 C 0.1276(3) 0.0005(4) 0.7708(2) 0.0643(10) Uani 1 d . .
C12 C 0.2350(5) 0.0766(7) 0.7440(4) 0.126(3) Uani 1 d . .
H12 H 0.2414(5) 0.1274(7) 0.7100(4) 0.151 Uiso 1 calc R .
C13 C 0.3333(5) 0.0775(6) 0.7678(4) 0.122(2) Uani 1 d . .
H13 H 0.4054(5) 0.1294(6) 0.7496(4) 0.146 Uiso 1 calc R .
C14 C 0.3263(5) 0.0054(5) 0.8162(3) 0.0874(14) Uani 1 d . .
H14 H 0.3931(5) 0.0074(5) 0.8318(3) 0.105 Uiso 1 calc R .
C15 C 0.2212(5) -0.0711(5) 0.8426(4) 0.100(2) Uani 1 d . .
H15 H 0.2160(5) -0.1221(5) 0.8761(4) 0.120 Uiso 1 calc R .
C16 C 0.1223(4) -0.0735(4) 0.8199(3) 0.0867(15) Uani 1 d . .
H16 H 0.0508(4) -0.1263(4) 0.8383(3) 0.104 Uiso 1 calc R .
C21 C 0.0000 0.0000 0.6504(3) 0.065(2) Uiso 1 d SG .
C22 C -0.0448(10) 0.0552(8) 0.6114(4) 0.094(4) Uiso 0.33 d PG .
H22 H -0.0686(15) 0.1028(13) 0.6315(6) 0.113 Uiso 0.33 calc PR -1
C23 C -0.0539(12) 0.0390(11) 0.5423(4) 0.120(6) Uiso 0.33 d PG .
H23 H -0.0838(18) 0.0760(16) 0.5162(5) 0.144 Uiso 0.33 calc PR -2
C24 C -0.0183(11) -0.0322(9) 0.5122(3) 0.088(5) Uiso 0.33 d PG .
H24 H -0.0244(15) -0.0430(12) 0.4659(3) 0.106 Uiso 0.33 calc PR -3
C25 C 0.0264(13) -0.0874(10) 0.5511(4) 0.117(6) Uiso 0.33 d PG .
H25 H 0.0502(19) -0.1351(14) 0.5310(6) 0.140 Uiso 0.33 calc PR -4
C26 C 0.0355(10) -0.0713(8) 0.6202(4) 0.096(5) Uiso 0.33 d PG .
H26 H 0.0654(15) -0.1082(13) 0.6463(5) 0.115 Uiso 0.33 calc PR -5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Mn1 Mn1 O1 0.0(100) 2 . ?
Mn1 Mn1 O1 0.0(100) 2 3 ?
O1 Mn1 O1 95.62(13) . 3 ?
Mn1 Mn1 O1 0.0(100) 2 2 ?
O1 Mn1 O1 95.62(13) . 2 ?
O1 Mn1 O1 95.62(13) 3 2 ?
Mn1 Mn1 S1 0.0(100) 2 2 ?
O1 Mn1 S1 156.69(9) . 2 ?
O1 Mn1 S1 98.40(10) 3 2 ?
O1 Mn1 S1 64.59(10) 2 2 ?
Mn1 Mn1 S1 0.0(100) 2 . ?
O1 Mn1 S1 64.59(10) . . ?
O1 Mn1 S1 156.69(9) 3 . ?
O1 Mn1 S1 98.40(10) 2 . ?
S1 Mn1 S1 104.41(6) 2 . ?
Mn1 Mn1 S1 0.0(100) 2 3 ?
O1 Mn1 S1 98.40(10) . 3 ?
O1 Mn1 S1 64.59(10) 3 3 ?
O1 Mn1 S1 156.69(9) 2 3 ?
S1 Mn1 S1 104.41(6) 2 3 ?
S1 Mn1 S1 104.41(6) . 3 ?
C1 S1 Mn1 75.7(2) . 2 ?
C1 S1 Mn1 75.7(2) . . ?
Mn1 S1 Mn1 0.00(6) 2 . ?
C1 O1 Mn1 98.9(3) . 2 ?
C1 O1 Mn1 98.9(3) . . ?
Mn1 O1 Mn1 0.00(6) 2 . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 S1 120.0(4) . . ?
C2 C1 S1 121.3(4) . . ?
C7 C2 C3 119.9(6) . . ?
C7 C2 C1 120.3(6) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 120.6(8) . . ?
C3 C4 C5 118.7(10) . . ?
C6 C5 C4 120.3(9) . . ?
C5 C6 C7 119.4(10) . . ?
C2 C7 C6 120.5(9) . . ?
C11 P1 C11 109.4(2) 3 2 ?
C11 P1 C11 109.4(2) 3 . ?
C11 P1 C11 109.4(2) 2 . ?
C11 P1 C21 109.5(2) 3 2 ?
C11 P1 C21 109.5(2) 2 2 ?
C11 P1 C21 109.5(2) . 2 ?
C11 P1 C21 109.5(2) 3 . ?
C11 P1 C21 109.5(2) 2 . ?
C11 P1 C21 109.5(2) . . ?
C21 P1 C21 0.0 2 . ?
C16 C11 C12 117.9(4) . . ?
C16 C11 P1 121.9(3) . . ?
C12 C11 P1 120.2(4) . . ?
C11 C12 C13 120.0(5) . . ?
C14 C13 C12 121.1(5) . . ?
C13 C14 C15 119.7(5) . . ?
C14 C15 C16 120.2(5) . . ?
C11 C16 C15 121.0(5) . . ?
C21 C21 C26 0.0(100) 2 3 ?
C21 C21 C26 0.0(100) 2 2 ?
C26 C21 C26 102.71(7) 3 2 ?
C21 C21 C22 0.0(100) 2 . ?
C26 C21 C22 45.8(6) 3 . ?
C26 C21 C22 58.1(6) 2 . ?
C21 C21 C26 0.0(100) 2 . ?
C26 C21 C26 102.7(7) 3 . ?
C26 C21 C26 102.7(7) 2 . ?
C22 C21 C26 120.0 . . ?
C21 C21 C22 0.0(100) 2 2 ?
C26 C21 C22 58.1(4) 3 2 ?
C26 C21 C22 120.0(4) 2 2 ?
C22 C21 C22 91.8(6) . 2 ?
C26 C21 C22 45.8(7) . 2 ?
C21 C21 C22 0.0(100) 2 3 ?
C26 C21 C22 120.0(4) 3 3 ?
C26 C21 C22 45.8(3) 2 3 ?
C22 C21 C22 91.8(7) . 3 ?
C26 C21 C22 58.1(6) . 3 ?
C22 C21 C22 91.8 2 3 ?
C21 C21 P1 0.0(100) 2 . ?
C26 C21 P1 115.6(3) 3 . ?
C26 C21 P1 115.6(3) 2 . ?
C22 C21 P1 124.0(3) . . ?
C26 C21 P1 115.6(3) . . ?
C22 C21 P1 124.0(2) 2 . ?
C22 C21 P1 124.0(2) 3 . ?
C26 C22 C26 125.9(4) 3 2 ?
C26 C22 C23 91.76(11) 3 . ?
C26 C22 C23 101.39(14) 2 . ?
C26 C22 C21 67.1(8) 3 . ?
C26 C22 C21 60.9(7) 2 . ?
C23 C22 C21 120.0 . . ?
C26 C22 C21 67.1(8) 3 2 ?
C26 C22 C21 60.9(7) 2 2 ?
C23 C22 C21 120.0 . 2 ?
C21 C22 C21 0.0(4) . 2 ?
C26 C22 C25 59.9(6) 3 3 ?
C26 C22 C25 125.2(7) 2 3 ?
C23 C22 C25 32.9(5) . 3 ?
C21 C22 C25 108.6(9) . 3 ?
C21 C22 C25 108.6(9) 2 3 ?
C26 C22 C25 125.6(6) 3 2 ?
C26 C22 C25 45.7(4) 2 2 ?
C23 C22 C25 56.0(3) . 2 ?
C21 C22 C25 91.0(7) . 2 ?
C21 C22 C25 91.0(7) 2 2 ?
C25 C22 C25 84.5(6) 3 2 ?
C26 C22 C22 98.5(7) 3 3 ?
C26 C22 C22 30.7(6) 2 3 ?
C23 C22 C22 90.1 . 3 ?
C21 C22 C22 44.1(2) . 3 ?
C21 C22 C22 44.1(2) 2 3 ?
C25 C22 C22 101.7(7) 3 3 ?
C25 C22 C22 47.0(7) 2 3 ?
C26 C22 C22 39.5(7) 3 2 ?
C26 C22 C22 89.8(7) 2 2 ?
C23 C22 C22 83.4 . 2 ?
C21 C22 C22 44.1(2) . 2 ?
C21 C22 C22 44.1(2) 2 2 ?
C25 C22 C22 64.7(8) 3 2 ?
C25 C22 C22 89.8(7) 2 2 ?
C22 C22 C22 60.0 3 2 ?
C25 C23 C24 102.2(23) 3 3 ?
C25 C23 C22 85.3(3) 3 . ?
C24 C23 C22 131.8(9) 3 . ?
C25 C23 C24 81.8(15) 3 . ?
C24 C23 C24 23.0(12) 3 . ?
C22 C23 C24 120.0 . . ?
C25 C23 C24 106.8(19) 3 2 ?
C24 C23 C24 17.2(9) 3 2 ?
C22 C23 C24 114.9(4) . 2 ?
C24 C23 C24 25.9(7) . 2 ?
C25 C23 C25 143.0(14) 3 2 ?
C24 C23 C25 66.3(20) 3 2 ?
C22 C23 C25 79.3(2) . 2 ?
C24 C23 C25 77.4(9) . 2 ?
C24 C23 C25 52.8(8) 2 2 ?
C25 C23 C26 49.2(2) 3 3 ?
C24 C23 C26 121.4(14) 3 3 ?
C22 C23 C26 37.2(3) . 3 ?
C24 C23 C26 99.9(6) . 3 ?
C24 C23 C26 111.4(8) 2 3 ?
C25 C23 C26 104.9(3) 2 3 ?
C25 C23 C23 120.2(16) 3 3 ?
C24 C23 C23 46.2(12) 3 3 ?
C22 C23 C23 88.72(7) . 3 ?
C24 C23 C23 51.4(4) . 3 ?
C24 C23 C23 29.6(3) 2 3 ?
C25 C23 C23 27.3(10) 2 3 ?
C26 C23 C23 99.2(4) 3 3 ?
C25 C23 C23 61.6(16) 3 2 ?
C24 C23 C23 51.3(9) 3 2 ?
C22 C23 C23 95.9 . 2 ?
C24 C23 C23 28.9(2) . 2 ?
C24 C23 C23 47.5(7) 2 2 ?
C25 C23 C23 86.7(10) 2 2 ?
C26 C23 C23 71.0(6) 3 2 ?
C23 C23 C23 60.0 3 2 ?
C24 C24 C24 60.0 2 3 ?
C24 C24 C23 122.8(20) 2 2 ?
C24 C24 C23 137.5(15) 3 2 ?
C24 C24 C25 89.2(18) 2 . ?
C24 C24 C25 135.3(13) 3 . ?
C23 C24 C25 37.0(12) 2 . ?
C24 C24 C23 84.2(20) 2 . ?
C24 C24 C23 34.2(14) 3 . ?
C23 C24 C23 105.0(12) 2 . ?
C25 C24 C23 120.0 . . ?
C24 C24 C23 25.3(9) 2 3 ?
C24 C24 C23 70.0(18) 3 3 ?
C23 C24 C23 99.1(4) 2 3 ?
C25 C24 C23 69.8(7) . 3 ?
C23 C24 C23 81.1(8) . 3 ?
C24 C24 C25 116.7(14) 2 3 ?
C24 C24 C25 65.8(16) 3 3 ?
C23 C24 C25 79.7(13) 2 3 ?
C25 C24 C25 109.2(6) . 3 ?
C23 C24 C25 33.7(9) . 3 ?
C23 C24 C25 106.9(6) 3 3 ?
C24 C24 C25 30.9(10) 2 2 ?
C24 C24 C25 45.7(13) 3 2 ?
C23 C24 C25 111.7(7) 2 2 ?
C25 C24 C25 91.0(7) . 2 ?
C23 C24 C25 57.1(8) . 2 ?
C23 C24 C25 25.5(7) 3 2 ?
C25 C24 C25 87.08(15) 3 2 ?
C23 C25 C24 40.8(8) 2 . ?
C23 C25 C26 103.0(4) 2 . ?
C24 C25 C26 120.0 . . ?
C23 C25 C24 64.5(11) 2 2 ?
C24 C25 C24 25.0(7) . 2 ?
C26 C25 C24 114.0(4) . 2 ?
C23 C25 C22 61.9(7) 2 2 ?
C24 C25 C22 91.6(6) . 2 ?
C26 C25 C22 42.4(3) . 2 ?
C24 C25 C22 102.1(10) 2 2 ?
C23 C25 C23 91.1(16) 2 3 ?
C24 C25 C23 57.5(7) . 3 ?
C26 C25 C23 88.54(6) . 3 ?
C24 C25 C23 34.0(9) 2 3 ?
C22 C25 C23 98.7(6) 2 3 ?
C23 C25 C24 47.7(14) 2 3 ?
C24 C25 C24 13.8(5) . 3 ?
C26 C25 C24 109.0(2) . 3 ?
C24 C25 C24 17.6(5) 2 3 ?
C22 C25 C24 87.4(8) 2 3 ?
C23 C25 C24 45.5(5) 3 3 ?
C23 C25 C22 103.6(11) 2 3 ?
C24 C25 C22 91.3(5) . 3 ?
C26 C25 C22 44.1(2) . 3 ?
C24 C25 C22 74.6(7) 2 3 ?
C22 C25 C22 68.4(3) 2 3 ?
C23 C25 C22 44.7(3) 3 3 ?
C24 C25 C22 77.5(5) 3 3 ?
C22 C26 C22 109.8(6) 2 3 ?
C22 C26 C21 67.1(7) 2 2 ?
C22 C26 C21 60.9(7) 3 2 ?
C22 C26 C25 77.8(2) 2 . ?
C22 C26 C25 90.18(6) 3 . ?
C21 C26 C25 120.0 2 . ?
C22 C26 C21 67.1(7) 2 . ?
C22 C26 C21 60.9(7) 3 . ?
C21 C26 C21 0.0(4) 2 . ?
C25 C26 C21 120.0 . . ?
C22 C26 C23 51.0(5) 2 2 ?
C22 C26 C23 93.1(6) 3 2 ?
C21 C26 C23 97.7(7) 2 2 ?
C25 C26 C23 27.8(6) . 2 ?
C21 C26 C23 97.7(7) . 2 ?
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 Mn1 0.000(3) 2 ?
Mn1 O1 2.214(4) . ?
Mn1 O1 2.214(4) 3 ?
Mn1 O1 2.214(4) 2 ?
Mn1 S1 2.576(2) 2 ?
Mn1 S1 2.576(2) . ?
Mn1 S1 2.576(2) 3 ?
S1 C1 1.702(6) . ?
S1 Mn1 2.576(2) 2 ?
O1 C1 1.264(6) . ?
O1 Mn1 2.214(4) 2 ?
C1 C2 1.483(7) . ?
C2 C7 1.362(9) . ?
C2 C3 1.367(9) . ?
C3 C4 1.372(11) . ?
C4 C5 1.397(15) . ?
C5 C6 1.352(15) . ?
C6 C7 1.384(13) . ?
P1 C11 1.797(4) 3 ?
P1 C11 1.797(4) 2 ?
P1 C11 1.797(4) . ?
P1 C21 1.801(6) 2 ?
P1 C21 1.801(6) . ?
C11 C16 1.365(7) . ?
C11 C12 1.380(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.330(8) . ?
C14 C15 1.358(8) . ?
C15 C16 1.376(8) . ?
C21 C21 0.000(11) 2 ?
C21 C26 1.390(10) 3 ?
C21 C26 1.390(10) 2 ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C21 C22 1.390(9) 2 ?
C21 C22 1.390(10) 3 ?
C22 C26 1.083(11) 3 ?
C22 C26 1.351(9) 2 ?
C22 C23 1.39 . ?
C22 C21 1.39 2 ?
C22 C25 1.571(13) 3 ?
C22 C25 1.941(13) 2 ?
C22 C22 2.00(2) 3 ?
C22 C22 2.00(2) 2 ?
C23 C25 0.85(2) 3 ?
C23 C24 0.93(2) 3 ?
C23 C24 1.39 . ?
C23 C24 1.47(2) 2 ?
C23 C25 1.64(2) 2 ?
C23 C26 1.788(6) 3 ?
C23 C23 1.86(3) 3 ?
C23 C23 1.86(2) 2 ?
C24 C24 0.65(2) 2 ?
C24 C24 0.65(2) 3 ?
C24 C23 0.930(14) 2 ?
C24 C25 1.39 . ?
C24 C23 1.47(2) 3 ?
C24 C25 1.52(2) 3 ?
C24 C25 1.90(2) 2 ?
C25 C23 0.85(2) 2 ?
C25 C26 1.39 . ?
C25 C24 1.52(2) 2 ?
C25 C22 1.571(9) 2 ?
C25 C23 1.64(2) 3 ?
C25 C24 1.90(2) 3 ?
C25 C22 1.941(8) 3 ?
C26 C22 1.083(12) 2 ?
C26 C22 1.351(10) 3 ?
C26 C21 1.39 2 ?
C26 C23 1.788(10) 2 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 Mn1 S1 C1 73.7(1000) 2 . . . ?
O1 Mn1 S1 C1 4.7(2) . . . . ?
O1 Mn1 S1 C1 -29.4(4) 3 . . . ?
O1 Mn1 S1 C1 97.0(2) 2 . . . ?
S1 Mn1 S1 C1 162.8(2) 2 . . . ?
S1 Mn1 S1 C1 -87.8(2) 3 . . . ?
Mn1 Mn1 S1 Mn1 0.0(16) 2 . . 2 ?
O1 Mn1 S1 Mn1 -69.1(1000) . . . 2 ?
O1 Mn1 S1 Mn1 -102.3(1000) 3 . . 2 ?
O1 Mn1 S1 Mn1 27.0(1000) 2 . . 2 ?
S1 Mn1 S1 Mn1 89.6(1000) 2 . . 2 ?
S1 Mn1 S1 Mn1 -157.1(1000) 3 . . 2 ?
Mn1 Mn1 O1 C1 148.2(1000) 2 . . . ?
O1 Mn1 O1 C1 160.8(3) 3 . . . ?
O1 Mn1 O1 C1 -102.9(3) 2 . . . ?
S1 Mn1 O1 C1 -72.3(4) 2 . . . ?
S1 Mn1 O1 C1 -6.3(2) . . . . ?
S1 Mn1 O1 C1 95.8(3) 3 . . . ?
Mn1 Mn1 O1 Mn1 0.0(32) 2 . . 2 ?
O1 Mn1 O1 Mn1 -34.0(1000) 3 . . 2 ?
O1 Mn1 O1 Mn1 83.5(1000) 2 . . 2 ?
S1 Mn1 O1 Mn1 109.5(1000) 2 . . 2 ?
S1 Mn1 O1 Mn1 148.6(1000) . . . 2 ?
S1 Mn1 O1 Mn1 -80.6(1000) 3 . . 2 ?
Mn1 O1 C1 C2 -168.4(3) 2 . . . ?
Mn1 O1 C1 C2 -168.4(3) . . . . ?
Mn1 O1 C1 S1 9.9(4) 2 . . . ?
Mn1 O1 C1 S1 9.9(4) . . . . ?
Mn1 S1 C1 O1 -8.7(3) 2 . . . ?
Mn1 S1 C1 O1 -8.7(3) . . . . ?
Mn1 S1 C1 C2 169.6(4) 2 . . . ?
Mn1 S1 C1 C2 169.6(4) . . . . ?
O1 C1 C2 C7 171.1(6) . . . . ?
S1 C1 C2 C7 -7.2(7) . . . . ?
O1 C1 C2 C3 -7.8(7) . . . . ?
S1 C1 C2 C3 173.9(4) . . . . ?
C7 C2 C3 C4 2.0(10) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C3 C4 C5 -5.7(11) . . . . ?
C3 C4 C5 C6 9.4(13) . . . . ?
C4 C5 C6 C7 -9.2(15) . . . . ?
C3 C2 C7 C6 -1.7(12) . . . . ?
C1 C2 C7 C6 179.4(7) . . . . ?
C5 C6 C7 C2 5.3(15) . . . . ?
