#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318898.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_4318898
loop_
_publ_author_name
'Richard D. Adams'
'O-Sung Kwon'
'Mark D. Smith'
_publ_section_title
;
 Disulfides of Manganese Carbonyl. Synthesis of Mn2(CO)7(μ-S2) and Its
 Reactions with Tertiary Phosphines and Arsines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6281
_journal_page_last               6290
_journal_paper_doi               10.1021/ic0203670
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39 H35 Cl2 Mn4 O14 P3 S2'
_chemical_formula_weight         1175.36
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.457(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5722(13)
_cell_length_b                   21.011(3)
_cell_length_c                   21.996(3)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.029
_cell_measurement_theta_min      2.498
_cell_volume                     4819.6(11)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28370
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.894294
_exptl_absorpt_correction_T_min  0.700899
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+1.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                6372
_reflns_number_total             8534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203670_05.cif
_cod_data_source_block           kw3pme1s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.50311(6) 0.26503(3) 0.20665(3) 0.03068(17) Uani 1 1 d . . .
Mn2 Mn 0.67391(6) 0.21035(3) 0.29392(3) 0.03256(17) Uani 1 1 d . . .
Mn3 Mn 0.64902(6) 0.08767(3) 0.14702(3) 0.03235(17) Uani 1 1 d . . .
Mn4 Mn 0.43100(7) 0.31168(3) 0.38613(3) 0.0419(2) Uani 1 1 d . . .
P1 P 0.51497(11) 0.00786(5) 0.17384(5) 0.0348(3) Uani 1 1 d . . .
P2 P 0.28859(10) 0.24285(5) 0.16820(5) 0.0311(2) Uani 1 1 d . . .
P3 P 0.28893(13) 0.24021(6) 0.42115(5) 0.0477(3) Uani 1 1 d . . .
S1 S 0.54442(9) 0.15329(5) 0.21586(4) 0.0277(2) Uani 1 1 d . . .
S2 S 0.46782(10) 0.23761(5) 0.30686(4) 0.0291(2) Uani 1 1 d . . .
C10 C 0.4584(4) 0.3473(2) 0.21144(19) 0.0388(10) Uani 1 1 d . . .
C11 C 0.5319(4) 0.2663(2) 0.1288(2) 0.0378(10) Uani 1 1 d . . .
C12 C 0.6692(5) 0.2960(2) 0.2255(2) 0.0448(12) Uani 1 1 d . . .
C20 C 0.6937(4) 0.1467(2) 0.3486(2) 0.0364(10) Uani 1 1 d . . .
C21 C 0.7576(4) 0.2651(2) 0.3491(2) 0.0454(12) Uani 1 1 d . . .
C22 C 0.8257(5) 0.1939(2) 0.2716(2) 0.0464(12) Uani 1 1 d . . .
C30 C 0.5337(4) 0.1108(2) 0.0779(2) 0.0388(10) Uani 1 1 d . . .
C31 C 0.7166(4) 0.0341(2) 0.0969(2) 0.0388(10) Uani 1 1 d . . .
C32 C 0.7655(4) 0.0609(2) 0.2144(2) 0.0432(11) Uani 1 1 d . . .
C33 C 0.7530(4) 0.1544(3) 0.13481(19) 0.0430(11) Uani 1 1 d . . .
C40 C 0.2971(5) 0.3441(2) 0.3298(2) 0.0449(12) Uani 1 1 d . . .
C41 C 0.4022(6) 0.3620(2) 0.4483(2) 0.0633(16) Uani 1 1 d . . .
C42 C 0.5625(5) 0.2693(2) 0.4359(2) 0.0494(13) Uani 1 1 d . . .
C43 C 0.5423(5) 0.3681(2) 0.3589(2) 0.0516(13) Uani 1 1 d . . .
C50 C 0.3432(4) 0.01981(19) 0.15289(19) 0.0335(9) Uani 1 1 d . . .
C51 C 0.2866(4) 0.0156(2) 0.0910(2) 0.0420(11) Uani 1 1 d . . .
H51 H 0.3378 0.0057 0.0606 0.050 Uiso 1 1 calc R . .
C52 C 0.1578(5) 0.0257(2) 0.0738(2) 0.0524(13) Uani 1 1 d . . .
H52 H 0.1204 0.0233 0.0315 0.063 Uiso 1 1 calc R . .
C53 C 0.0822(5) 0.0392(2) 0.1176(3) 0.0546(13) Uani 1 1 d . . .
H53 H -0.0074 0.0456 0.1055 0.066 Uiso 1 1 calc R . .
C54 C 0.1368(5) 0.0435(2) 0.1790(2) 0.0532(13) Uani 1 1 d . . .
H54 H 0.0847 0.0528 0.2092 0.064 Uiso 1 1 calc R . .
C55 C 0.2667(4) 0.0343(2) 0.1964(2) 0.0405(11) Uani 1 1 d . . .
H55 H 0.3042 0.0380 0.2386 0.049 Uiso 1 1 calc R . .
C56 C 0.5415(5) -0.0701(2) 0.1408(3) 0.0582(14) Uani 1 1 d . . .
H56A H 0.6312 -0.0827 0.1534 0.087 Uiso 1 1 calc R . .
H56B H 0.5220 -0.0676 0.0958 0.087 Uiso 1 1 calc R . .
H56C H 0.4854 -0.1017 0.1556 0.087 Uiso 1 1 calc R . .
C57 C 0.5374(5) -0.0098(2) 0.2551(2) 0.0493(12) Uani 1 1 d . . .
H57A H 0.5289 0.0294 0.2783 0.074 Uiso 1 1 calc R . .
H57B H 0.6230 -0.0279 0.2681 0.074 Uiso 1 1 calc R . .
H57C H 0.4724 -0.0406 0.2632 0.074 Uiso 1 1 calc R . .
C60 C 0.1878(4) 0.3093(2) 0.13476(19) 0.0381(10) Uani 1 1 d . . .
C61 C 0.2253(5) 0.3430(2) 0.0861(2) 0.0482(12) Uani 1 1 d . . .
H61 H 0.3057 0.3342 0.0740 0.058 Uiso 1 1 calc R . .
C62 C 0.1460(6) 0.3892(2) 0.0552(3) 0.0623(15) Uani 1 1 d . . .
H62 H 0.1717 0.4115 0.0217 0.075 Uiso 1 1 calc R . .
C63 C 0.0316(7) 0.4028(3) 0.0728(3) 0.075(2) Uani 1 1 d . . .
H63 H -0.0234 0.4339 0.0509 0.090 Uiso 1 1 calc R . .
C64 C -0.0044(6) 0.3720(3) 0.1218(3) 0.0683(18) Uani 1 1 d . . .
H64 H -0.0827 0.3830 0.1351 0.082 Uiso 1 1 calc R . .
C65 C 0.0729(5) 0.3246(2) 0.1525(2) 0.0508(13) Uani 1 1 d . . .
H65 H 0.0461 0.3026 0.1859 0.061 Uiso 1 1 calc R . .
C66 C 0.1971(4) 0.2059(2) 0.2216(2) 0.0410(11) Uani 1 1 d . . .
H66A H 0.1132 0.1927 0.1993 0.061 Uiso 1 1 calc R . .
H66B H 0.1852 0.2364 0.2538 0.061 Uiso 1 1 calc R . .
H66C H 0.2434 0.1685 0.2404 0.061 Uiso 1 1 calc R . .
C67 C 0.2633(4) 0.1876(2) 0.10423(19) 0.0380(10) Uani 1 1 d . . .
H67A H 0.3030 0.1466 0.1173 0.057 Uiso 1 1 calc R . .
H67B H 0.3020 0.2046 0.0701 0.057 Uiso 1 1 calc R . .
H67C H 0.1710 0.1816 0.0906 0.057 Uiso 1 1 calc R . .
C70 C 0.2755(4) 0.1592(2) 0.39333(18) 0.0394(11) Uani 1 1 d . . .
C71 C 0.3843(4) 0.1217(2) 0.40040(19) 0.0410(11) Uani 1 1 d . . .
H71 H 0.4647 0.1401 0.4167 0.049 Uiso 1 1 calc R . .
C72 C 0.3791(5) 0.0581(2) 0.3843(2) 0.0509(13) Uani 1 1 d . . .
H72 H 0.4550 0.0331 0.3906 0.061 Uiso 1 1 calc R . .
C73 C 0.2639(6) 0.0310(3) 0.3593(2) 0.0621(16) Uani 1 1 d . . .
H73 H 0.2603 -0.0128 0.3483 0.075 Uiso 1 1 calc R . .
C74 C 0.1564(6) 0.0663(3) 0.3502(2) 0.0669(17) Uani 1 1 d . . .
H74 H 0.0773 0.0475 0.3323 0.080 Uiso 1 1 calc R . .
C75 C 0.1604(5) 0.1304(3) 0.3671(2) 0.0633(16) Uani 1 1 d . . .
H75 H 0.0837 0.1548 0.3607 0.076 Uiso 1 1 calc R . .
C76 C 0.1255(6) 0.2690(3) 0.4133(3) 0.090(2) Uani 1 1 d . . .
H76A H 0.0894 0.2730 0.3695 0.135 Uiso 1 1 calc R . .
H76B H 0.1248 0.3107 0.4332 0.135 Uiso 1 1 calc R . .
H76C H 0.0739 0.2390 0.4329 0.135 Uiso 1 1 calc R . .
C77 C 0.3284(7) 0.2266(3) 0.5037(2) 0.076(2) Uani 1 1 d . . .
H77A H 0.2618 0.2002 0.5172 0.114 Uiso 1 1 calc R . .
H77B H 0.3335 0.2675 0.5253 0.114 Uiso 1 1 calc R . .
H77C H 0.4113 0.2048 0.5130 0.114 Uiso 1 1 calc R . .
C12S C 0.5006(17) 0.4360(6) 0.0709(8) 0.126(6) Uani 0.60 1 d P . .
H12A H 0.4536 0.4769 0.0679 0.151 Uiso 0.60 1 calc PR . .
H12B H 0.4614 0.4067 0.0977 0.151 Uiso 0.60 1 calc PR . .
C13S C 0.7107(16) 0.4532(7) 0.0280(6) 0.066(4) Uani 0.40 1 d PD . .
H13A H 0.7963 0.4733 0.0317 0.079 Uiso 0.40 1 calc PR . .
H13B H 0.7055 0.4137 0.0032 0.079 Uiso 0.40 1 calc PR . .
Cl1S Cl 0.6507(6) 0.4467(4) 0.0971(4) 0.369(4) Uani 1 1 d D . .
Cl2S Cl 0.4982(11) 0.4021(3) -0.0034(3) 0.288(5) Uani 0.60 1 d P . .
Cl3S Cl 0.5857(17) 0.5037(9) 0.0089(10) 0.56(2) Uani 0.40 1 d PDU . .
O10 O 0.4318(3) 0.40031(15) 0.21382(15) 0.0544(9) Uani 1 1 d . . .
O11 O 0.5515(3) 0.26700(17) 0.07858(15) 0.0543(9) Uani 1 1 d . . .
O12 O 0.7538(3) 0.33034(18) 0.22229(17) 0.0651(11) Uani 1 1 d . . .
O20 O 0.7046(3) 0.10590(17) 0.38374(15) 0.0541(9) Uani 1 1 d . . .
O21 O 0.8177(4) 0.29868(17) 0.38428(17) 0.0643(11) Uani 1 1 d . . .
O22 O 0.9280(3) 0.1851(2) 0.26098(16) 0.0684(11) Uani 1 1 d . . .
O30 O 0.4736(3) 0.12287(17) 0.03171(15) 0.0538(9) Uani 1 1 d . . .
O31 O 0.7553(3) 0.00050(17) 0.06374(14) 0.0515(8) Uani 1 1 d . . .
O32 O 0.8387(3) 0.04246(18) 0.25395(16) 0.0586(9) Uani 1 1 d . . .
O33 O 0.8191(4) 0.19529(19) 0.12796(15) 0.0631(10) Uani 1 1 d . . .
O40 O 0.2152(3) 0.36378(16) 0.29483(15) 0.0540(9) Uani 1 1 d . . .
O41 O 0.3845(5) 0.39178(19) 0.48983(17) 0.0960(17) Uani 1 1 d . . .
O42 O 0.6414(4) 0.24307(17) 0.46691(15) 0.0604(10) Uani 1 1 d . . .
O43 O 0.6091(4) 0.40387(18) 0.34171(18) 0.0667(11) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
C11 Mn1 C10 97.4(2) . . ?
C11 Mn1 C12 84.5(2) . . ?
C10 Mn1 C12 84.2(2) . . ?
C11 Mn1 P2 87.96(14) . . ?
C10 Mn1 P2 87.94(14) . . ?
C12 Mn1 P2 168.32(14) . . ?
C11 Mn1 S2 166.78(15) . . ?
C10 Mn1 S2 95.53(14) . . ?
C12 Mn1 S2 99.51(15) . . ?
P2 Mn1 S2 89.79(4) . . ?
C11 Mn1 S1 92.22(14) . . ?
C10 Mn1 S1 169.88(14) . . ?
C12 Mn1 S1 99.92(15) . . ?
P2 Mn1 S1 89.29(4) . . ?
S2 Mn1 S1 74.72(4) . . ?
C11 Mn1 Mn2 119.58(14) . . ?
C10 Mn1 Mn2 121.63(13) . . ?
C12 Mn1 Mn2 59.08(14) . . ?
P2 Mn1 Mn2 132.60(4) . . ?
S2 Mn1 Mn2 54.34(3) . . ?
S1 Mn1 Mn2 54.82(3) . . ?
C22 Mn2 C20 91.7(2) . . ?
C22 Mn2 C21 86.8(2) . . ?
C20 Mn2 C21 92.0(2) . . ?
C22 Mn2 S2 170.79(15) . . ?
C20 Mn2 S2 96.35(14) . . ?
C21 Mn2 S2 97.33(16) . . ?
C22 Mn2 C12 84.1(2) . . ?
C20 Mn2 C12 174.41(18) . . ?
C21 Mn2 C12 84.12(19) . . ?
S2 Mn2 C12 88.15(13) . . ?
C22 Mn2 S1 98.19(15) . . ?
C20 Mn2 S1 95.74(14) . . ?
C21 Mn2 S1 170.64(16) . . ?
S2 Mn2 S1 76.60(4) . . ?
C12 Mn2 S1 88.52(12) . . ?
C22 Mn2 Mn1 114.65(14) . . ?
C20 Mn2 Mn1 142.77(14) . . ?
C21 Mn2 Mn1 114.19(15) . . ?
S2 Mn2 Mn1 56.14(3) . . ?
C12 Mn2 Mn1 42.82(11) . . ?
S1 Mn2 Mn1 56.53(3) . . ?
C31 Mn3 C33 94.6(2) . . ?
C31 Mn3 C30 86.27(19) . . ?
C33 Mn3 C30 90.5(2) . . ?
C31 Mn3 C32 91.2(2) . . ?
C33 Mn3 C32 90.8(2) . . ?
C30 Mn3 C32 177.3(2) . . ?
C31 Mn3 P1 91.39(15) . . ?
C33 Mn3 P1 173.26(14) . . ?
C30 Mn3 P1 92.91(14) . . ?
C32 Mn3 P1 86.02(15) . . ?
C31 Mn3 S1 175.22(15) . . ?
C33 Mn3 S1 90.13(15) . . ?
C30 Mn3 S1 93.28(14) . . ?
C32 Mn3 S1 89.11(15) . . ?
P1 Mn3 S1 83.87(4) . . ?
C41 Mn4 C43 93.8(3) . . ?
C41 Mn4 C40 95.0(2) . . ?
C43 Mn4 C40 90.3(2) . . ?
C41 Mn4 C42 92.2(2) . . ?
C43 Mn4 C42 92.6(2) . . ?
C40 Mn4 C42 172.13(19) . . ?
C41 Mn4 P3 85.9(2) . . ?
C43 Mn4 P3 179.71(17) . . ?
C40 Mn4 P3 89.70(16) . . ?
C42 Mn4 P3 87.51(17) . . ?
C41 Mn4 S2 176.03(18) . . ?
C43 Mn4 S2 89.57(15) . . ?
C40 Mn4 S2 87.12(13) . . ?
C42 Mn4 S2 85.57(14) . . ?
P3 Mn4 S2 90.71(5) . . ?
C57 P1 C50 104.1(2) . . ?
C57 P1 C56 101.8(3) . . ?
C50 P1 C56 103.6(2) . . ?
C57 P1 Mn3 114.37(17) . . ?
C50 P1 Mn3 117.40(14) . . ?
C56 P1 Mn3 113.82(17) . . ?
C67 P2 C66 101.6(2) . . ?
C67 P2 C60 100.04(19) . . ?
C66 P2 C60 104.4(2) . . ?
C67 P2 Mn1 114.88(15) . . ?
C66 P2 Mn1 116.16(15) . . ?
C60 P2 Mn1 117.34(15) . . ?
C70 P3 C76 105.2(3) . . ?
C70 P3 C77 100.5(2) . . ?
C76 P3 C77 101.9(3) . . ?
C70 P3 Mn4 120.78(15) . . ?
C76 P3 Mn4 114.0(2) . . ?
C77 P3 Mn4 112.0(2) . . ?
Mn2 S1 Mn1 68.66(3) . . ?
Mn2 S1 Mn3 118.27(5) . . ?
Mn1 S1 Mn3 126.64(5) . . ?
Mn2 S2 Mn1 69.52(4) . . ?
Mn2 S2 Mn4 120.97(5) . . ?
Mn1 S2 Mn4 125.74(5) . . ?
O10 C10 Mn1 178.6(4) . . ?
O11 C11 Mn1 179.5(4) . . ?
O12 C12 Mn1 156.2(4) . . ?
O12 C12 Mn2 125.6(3) . . ?
Mn1 C12 Mn2 78.11(16) . . ?
O20 C20 Mn2 179.1(4) . . ?
O21 C21 Mn2 176.3(5) . . ?
O22 C22 Mn2 175.2(4) . . ?
O30 C30 Mn3 172.1(4) . . ?
O31 C31 Mn3 177.5(4) . . ?
O32 C32 Mn3 176.8(4) . . ?
O33 C33 Mn3 178.8(5) . . ?
O40 C40 Mn4 179.5(4) . . ?
O41 C41 Mn4 176.8(5) . . ?
O42 C42 Mn4 178.9(5) . . ?
O43 C43 Mn4 178.6(5) . . ?
C55 C50 C51 118.8(4) . . ?
C55 C50 P1 121.9(3) . . ?
C51 C50 P1 119.3(3) . . ?
C52 C51 C50 120.5(4) . . ?
C51 C52 C53 120.3(5) . . ?
C52 C53 C54 119.9(5) . . ?
C55 C54 C53 120.0(5) . . ?
C54 C55 C50 120.5(4) . . ?
C65 C60 C61 118.4(4) . . ?
C65 C60 P2 123.2(4) . . ?
C61 C60 P2 118.3(4) . . ?
C62 C61 C60 120.4(5) . . ?
C63 C62 C61 120.2(6) . . ?
C62 C63 C64 120.2(5) . . ?
C63 C64 C65 120.3(6) . . ?
C60 C65 C64 120.5(6) . . ?
C71 C70 C75 116.9(5) . . ?
C71 C70 P3 118.8(4) . . ?
C75 C70 P3 124.3(4) . . ?
C72 C71 C70 121.7(5) . . ?
C73 C72 C71 119.9(5) . . ?
C74 C73 C72 120.1(5) . . ?
C73 C74 C75 120.3(5) . . ?
C70 C75 C74 121.0(5) . . ?
Cl1S C12S Cl2S 104.5(9) . . ?
Cl1S C12S Cl3S 117.0(10) . 3_665 ?
Cl2S C12S Cl3S 64.1(7) . 3_665 ?
Cl1S C12S Cl3S 70.3(7) . . ?
Cl2S C12S Cl3S 69.2(7) . . ?
Cl3S C12S Cl3S 47.2(9) 3_665 . ?
Cl3S C13S Cl1S 83.4(10) . . ?
C12S Cl1S C13S 100.1(9) . . ?
C12S Cl1S Cl3S 68.2(7) . . ?
C13S Cl1S Cl3S 47.3(5) . . ?
C12S Cl2S Cl3S 68.2(8) . 3_665 ?
C12S Cl2S Cl3S 65.2(8) . . ?
Cl3S Cl2S Cl3S 47.0(8) 3_665 . ?
C13S Cl3S Cl3S 136(2) . 3_665 ?
C13S Cl3S Cl2S 152.0(13) . 3_665 ?
Cl3S Cl3S Cl2S 71.2(11) 3_665 3_665 ?
C13S Cl3S C12S 138.8(16) . 3_665 ?
Cl3S Cl3S C12S 67.1(12) 3_665 3_665 ?
Cl2S Cl3S C12S 47.7(6) 3_665 3_665 ?
C13S Cl3S C12S 80.0(11) . . ?
Cl3S Cl3S C12S 65.7(15) 3_665 . ?
Cl2S Cl3S C12S 114.2(11) 3_665 . ?
C12S Cl3S C12S 132.8(9) 3_665 . ?
C13S Cl3S Cl1S 49.3(6) . . ?
Cl3S Cl3S Cl1S 107(2) 3_665 . ?
Cl2S Cl3S Cl1S 126.1(11) 3_665 . ?
C12S Cl3S Cl1S 171.9(13) 3_665 . ?
C12S Cl3S Cl1S 41.5(7) . . ?
C13S Cl3S Cl2S 74.5(11) . . ?
Cl3S Cl3S Cl2S 61.7(11) 3_665 . ?
Cl2S Cl3S Cl2S 133.0(8) 3_665 . ?
C12S Cl3S Cl2S 109.0(7) 3_665 . ?
C12S Cl3S Cl2S 45.6(6) . . ?
Cl1S Cl3S Cl2S 71.1(7) . . ?
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 C11 1.788(5) . ?
Mn1 C10 1.799(5) . ?
Mn1 C12 1.854(5) . ?
Mn1 P2 2.3336(13) . ?
Mn1 S2 2.3664(12) . ?
Mn1 S1 2.3907(12) . ?
Mn1 Mn2 2.6695(9) . ?
Mn2 C22 1.787(5) . ?
Mn2 C20 1.788(5) . ?
Mn2 C21 1.796(5) . ?
Mn2 S2 2.3152(12) . ?
Mn2 C12 2.340(4) . ?
Mn2 S1 2.3424(11) . ?
Mn3 C31 1.802(5) . ?
Mn3 C33 1.829(5) . ?
Mn3 C30 1.851(5) . ?
Mn3 C32 1.853(5) . ?
Mn3 P1 2.3331(13) . ?
Mn3 S1 2.4427(12) . ?
Mn4 C41 1.795(5) . ?
Mn4 C43 1.839(6) . ?
Mn4 C40 1.851(5) . ?
Mn4 C42 1.851(5) . ?
Mn4 P3 2.3418(16) . ?
Mn4 S2 2.4159(12) . ?
P1 C57 1.804(5) . ?
P1 C50 1.816(4) . ?
P1 C56 1.832(5) . ?
P2 C67 1.810(4) . ?
P2 C66 1.814(4) . ?
P2 C60 1.835(4) . ?
P3 C70 1.807(5) . ?
P3 C76 1.812(6) . ?
P3 C77 1.817(5) . ?
C10 O10 1.153(5) . ?
C11 O11 1.158(5) . ?
C12 O12 1.161(5) . ?
C20 O20 1.147(5) . ?
C21 O21 1.157(5) . ?
C22 O22 1.159(6) . ?
C30 O30 1.135(5) . ?
C31 O31 1.140(5) . ?
C32 O32 1.133(5) . ?
C33 O33 1.133(6) . ?
C40 O40 1.138(5) . ?
C41 O41 1.147(6) . ?
C42 O42 1.130(6) . ?
C43 O43 1.137(6) . ?
C50 C55 1.384(6) . ?
C50 C51 1.398(6) . ?
C51 C52 1.367(6) . ?
C52 C53 1.379(7) . ?
C53 C54 1.382(7) . ?
C54 C55 1.378(6) . ?
C60 C65 1.373(7) . ?
C60 C61 1.395(7) . ?
C61 C62 1.386(7) . ?
C62 C63 1.360(9) . ?
C63 C64 1.365(9) . ?
C64 C65 1.391(7) . ?
C70 C71 1.381(6) . ?
C70 C75 1.396(7) . ?
C71 C72 1.380(6) . ?
C72 C73 1.375(7) . ?
C73 C74 1.344(8) . ?
C74 C75 1.396(8) . ?
C12S Cl1S 1.613(17) . ?
C12S Cl2S 1.779(17) . ?
C12S Cl3S 2.23(2) 3_665 ?
C12S Cl3S 2.26(3) . ?
C13S Cl3S 1.693(10) . ?
C13S Cl1S 1.747(9) . ?
Cl1S Cl3S 2.29(2) . ?
Cl2S Cl3S 2.163(19) 3_665 ?
Cl2S Cl3S 2.32(2) . ?
Cl3S Cl3S 1.80(3) 3_665 ?
Cl3S Cl2S 2.163(19) 3_665 ?
Cl3S C12S 2.23(2) 3_665 ?
