#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007127.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_7007127
loop_
_publ_author_name
'Maganas, Dimitrios'
'Staniland, Sarah S.'
'Grigoropoulos, Alexios'
'White, Fraser'
'Parsons, Simon'
'Robertson, Neil'
'Kyritsis, Panayotis'
'Pneumatikakis, Georgios'
_publ_section_title
;
 Structural, spectroscopic and magnetic properties of
 M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or
 iPr. Covalency of M-S bonds from experimental data and theoretical
 calculations.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2315
_journal_paper_doi               10.1039/b517938f
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H48 Mn N2 P4 S4, C H2 Cl2'
_chemical_formula_sum            'C37 H50 Cl2 Mn N2 P4 S4'
_chemical_formula_weight         900.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.560(2)
_cell_angle_beta                 101.4900(10)
_cell_angle_gamma                100.4150(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9405(3)
_cell_length_b                   10.2453(3)
_cell_length_c                   11.2043(3)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.24
_cell_measurement_theta_min      5.02
_cell_volume                     1086.35(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'PLATON, ENCIFER, XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       Omega
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11470
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11470
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                10848
_reflns_number_total             11470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517938f.txt
_cod_data_source_block           sspk5a
_cod_database_code               7007127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 0.27967(5) 0.16878(5) 0.41608(5) 0.02004(12) Uani 1 1 d . . .
S1 S 0.04682(9) 0.15383(9) 0.28334(9) 0.0260(2) Uani 1 1 d . . .
P1 P 0.02997(9) -0.03244(9) 0.19376(8) 0.01944(19) Uani 1 1 d . . .
N1 N 0.1170(3) -0.1294(3) 0.2598(3) 0.0247(7) Uani 1 1 d . . .
P2 P 0.16484(9) -0.17030(9) 0.39198(9) 0.0205(2) Uani 1 1 d . . .
S2 S 0.27582(9) -0.02077(9) 0.52969(8) 0.0256(2) Uani 1 1 d . . .
C11 C -0.1550(4) -0.1136(4) 0.1450(3) 0.0222(8) Uani 1 1 d . . .
C21 C -0.2621(4) -0.0438(4) 0.1464(3) 0.0265(8) Uani 1 1 d . . .
H21 H -0.2402 0.0500 0.1761 0.032 Uiso 1 1 calc R . .
C31 C -0.4010(4) -0.1104(4) 0.1047(4) 0.0348(10) Uani 1 1 d . . .
H31 H -0.4745 -0.0631 0.1069 0.042 Uiso 1 1 calc R . .
C41 C -0.4318(4) -0.2474(4) 0.0596(4) 0.0346(10) Uani 1 1 d . . .
H41 H -0.5269 -0.2930 0.0299 0.041 Uiso 1 1 calc R . .
C51 C -0.3270(4) -0.3172(4) 0.0574(4) 0.0358(10) Uani 1 1 d . . .
H51 H -0.3495 -0.4109 0.0276 0.043 Uiso 1 1 calc R . .
C61 C -0.1869(4) -0.2501(4) 0.0993(4) 0.0289(9) Uani 1 1 d . . .
H61 H -0.1136 -0.2977 0.0965 0.035 Uiso 1 1 calc R . .
C12 C 0.0836(4) -0.0173(4) 0.0494(3) 0.0244(8) Uani 1 1 d . . .
C22 C 0.0201(4) 0.0588(4) -0.0307(4) 0.0326(9) Uani 1 1 d . . .
H22 H -0.0479 0.1055 -0.0087 0.039 Uiso 1 1 calc R . .
C32 C 0.0570(5) 0.0661(4) -0.1438(4) 0.0407(11) Uani 1 1 d . . .
H32 H 0.0129 0.1170 -0.1996 0.049 Uiso 1 1 calc R . .
C42 C 0.1564(5) 0.0004(5) -0.1755(4) 0.0462(12) Uani 1 1 d . . .
H42 H 0.1831 0.0076 -0.2517 0.055 Uiso 1 1 calc R . .
C52 C 0.2175(5) -0.0764(5) -0.0949(4) 0.0445(11) Uani 1 1 d . . .
H52 H 0.2845 -0.1238 -0.1179 0.053 Uiso 1 1 calc R . .
C62 C 0.1839(4) -0.0858(4) 0.0166(4) 0.0341(9) Uani 1 1 d . . .
H62 H 0.2279 -0.1379 0.0711 0.041 Uiso 1 1 calc R . .
C15 C 0.2749(4) -0.2915(4) 0.3681(4) 0.0273(8) Uani 1 1 d . . .
H15 H 0.3104 -0.3198 0.4490 0.033 Uiso 1 1 calc R . .
C35 C 0.4001(5) -0.2234(5) 0.3226(5) 0.0497(13) Uani 1 1 d . . .
H35A H 0.4522 -0.1445 0.3827 0.075 Uiso 1 1 calc R . .
H35B H 0.3670 -0.1952 0.2431 0.075 Uiso 1 1 calc R . .
H35C H 0.4618 -0.2865 0.3126 0.075 Uiso 1 1 calc R . .
C25 C 0.1898(5) -0.4158(5) 0.2781(4) 0.0452(12) Uani 1 1 d . . .
H25A H 0.1109 -0.4574 0.3108 0.068 Uiso 1 1 calc R . .
H25B H 0.2499 -0.4803 0.2674 0.068 Uiso 1 1 calc R . .
H25C H 0.1539 -0.3897 0.1983 0.068 Uiso 1 1 calc R . .
C16 C 0.0165(4) -0.2575(4) 0.4460(3) 0.0243(8) Uani 1 1 d . . .
H16 H -0.0390 -0.3314 0.3786 0.029 Uiso 1 1 calc R . .
C36 C 0.0661(4) -0.3212(4) 0.5608(4) 0.0317(9) Uani 1 1 d . . .
H36A H 0.1276 -0.3817 0.5422 0.048 Uiso 1 1 calc R . .
H36B H -0.0156 -0.3722 0.5840 0.048 Uiso 1 1 calc R . .
H36C H 0.1177 -0.2503 0.6293 0.048 Uiso 1 1 calc R . .
C26 C -0.0806(4) -0.1624(4) 0.4735(4) 0.0331(10) Uani 1 1 d . . .
H26A H -0.1122 -0.1232 0.3998 0.050 Uiso 1 1 calc R . .
H26B H -0.0293 -0.0904 0.5412 0.050 Uiso 1 1 calc R . .
H26C H -0.1621 -0.2128 0.4972 0.050 Uiso 1 1 calc R . .
S3 S 0.29808(9) 0.38989(9) 0.53524(9) 0.0264(2) Uani 1 1 d . . .
P3 P 0.49373(9) 0.40671(9) 0.63700(8) 0.01897(19) Uani 1 1 d . . .
N2 N 0.5988(3) 0.3340(3) 0.5798(3) 0.0241(7) Uani 1 1 d . . .
P4 P 0.63477(9) 0.28965(9) 0.45078(8) 0.01966(19) Uani 1 1 d . . .
S4 S 0.47615(10) 0.17666(9) 0.31560(9) 0.0278(2) Uani 1 1 d . . .
C13 C 0.4783(4) 0.3401(4) 0.7779(3) 0.0268(8) Uani 1 1 d . . .
C23 C 0.5317(5) 0.2270(5) 0.8039(4) 0.0411(11) Uani 1 1 d . . .
H23 H 0.5770 0.1847 0.7481 0.049 Uiso 1 1 calc R . .
C33 C 0.5184(6) 0.1770(6) 0.9110(5) 0.0574(14) Uani 1 1 d . . .
H33 H 0.5525 0.0984 0.9271 0.069 Uiso 1 1 calc R . .
C43 C 0.4578(6) 0.2375(6) 0.9936(4) 0.0591(16) Uani 1 1 d . . .
H43 H 0.4523 0.2032 1.0682 0.071 Uiso 1 1 calc R . .
C53 C 0.4044(5) 0.3485(6) 0.9692(4) 0.0547(15) Uani 1 1 d . . .
H53 H 0.3603 0.3905 1.0263 0.066 Uiso 1 1 calc R . .
C63 C 0.4148(5) 0.3997(5) 0.8606(4) 0.0404(11) Uani 1 1 d . . .
H63 H 0.3775 0.4765 0.8439 0.048 Uiso 1 1 calc R . .
C14 C 0.5713(3) 0.5839(3) 0.6884(3) 0.0197(7) Uani 1 1 d . . .
C24 C 0.4882(4) 0.6795(4) 0.6911(3) 0.0266(8) Uani 1 1 d . . .
H24 H 0.3890 0.6526 0.6646 0.032 Uiso 1 1 calc R . .
C34 C 0.5501(4) 0.8148(4) 0.7326(4) 0.0350(9) Uani 1 1 d . . .
H34 H 0.4937 0.8804 0.7321 0.042 Uiso 1 1 calc R . .
C44 C 0.6942(4) 0.8526(4) 0.7744(4) 0.0351(10) Uani 1 1 d . . .
H44 H 0.7366 0.9444 0.8042 0.042 Uiso 1 1 calc R . .
C54 C 0.7771(4) 0.7579(4) 0.7733(4) 0.0334(9) Uani 1 1 d . . .
H54 H 0.8760 0.7847 0.8020 0.040 Uiso 1 1 calc R . .
C64 C 0.7153(4) 0.6229(4) 0.7298(4) 0.0284(9) Uani 1 1 d . . .
H64 H 0.7722 0.5578 0.7287 0.034 Uiso 1 1 calc R . .
C17 C 0.7132(4) 0.4327(4) 0.3867(4) 0.0237(8) Uani 1 1 d . . .
H17 H 0.7935 0.4873 0.4522 0.028 Uiso 1 1 calc R . .
C37 C 0.6073(4) 0.5228(4) 0.3534(4) 0.0351(10) Uani 1 1 d . . .
H37A H 0.5705 0.5484 0.4256 0.053 Uiso 1 1 calc R . .
H37B H 0.5297 0.4736 0.2859 0.053 Uiso 1 1 calc R . .
H37C H 0.6542 0.6038 0.3274 0.053 Uiso 1 1 calc R . .
C27 C 0.7720(4) 0.3897(4) 0.2750(4) 0.0309(9) Uani 1 1 d . . .
H27A H 0.8393 0.3329 0.2984 0.046 Uiso 1 1 calc R . .
H27B H 0.8192 0.4696 0.2477 0.046 Uiso 1 1 calc R . .
H27C H 0.6949 0.3390 0.2078 0.046 Uiso 1 1 calc R . .
C18 C 0.7699(4) 0.1903(4) 0.4858(4) 0.0288(9) Uani 1 1 d . . .
H18 H 0.7875 0.1498 0.4063 0.035 Uiso 1 1 calc R . .
C38 C 0.9076(4) 0.2774(5) 0.5631(4) 0.0430(11) Uani 1 1 d . . .
H38A H 0.9412 0.3490 0.5185 0.065 Uiso 1 1 calc R . .
H38B H 0.9779 0.2218 0.5788 0.065 Uiso 1 1 calc R . .
H38C H 0.8923 0.3173 0.6417 0.065 Uiso 1 1 calc R . .
C28 C 0.7161(5) 0.0772(5) 0.5520(5) 0.0504(13) Uani 1 1 d . . .
H28A H 0.6277 0.0226 0.5010 0.076 Uiso 1 1 calc R . .
H28B H 0.7001 0.1153 0.6310 0.076 Uiso 1 1 calc R . .
H28C H 0.7857 0.0209 0.5667 0.076 Uiso 1 1 calc R . .
C1S C 0.0502(7) 0.4137(6) -0.0568(7) 0.087(2) Uani 1 1 d . . .
H1S1 H 0.0788 0.3493 -0.1146 0.104 Uiso 1 1 calc R . .
H1S2 H 0.0993 0.4081 0.0279 0.104 Uiso 1 1 calc R . .
Cl1S Cl 0.1014(2) 0.57500(17) -0.08806(19) 0.0921(6) Uani 1 1 d . . .
Cl2S Cl -0.12914(19) 0.36840(19) -0.06996(18) 0.0885(5) 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
S4 Mn1 S2 107.07(4) . . ?
S4 Mn1 S3 109.22(4) . . ?
S2 Mn1 S3 116.80(4) . . ?
S4 Mn1 S1 117.01(4) . . ?
S2 Mn1 S1 110.02(4) . . ?
S3 Mn1 S1 96.91(3) . . ?
P1 S1 Mn1 95.98(4) . . ?
N1 P1 C12 106.46(17) . . ?
N1 P1 C11 110.21(16) . . ?
C12 P1 C11 103.52(16) . . ?
N1 P1 S1 118.50(12) . . ?
C12 P1 S1 108.23(13) . . ?
C11 P1 S1 108.84(13) . . ?
P1 N1 P2 140.8(2) . . ?
N1 P2 C16 112.08(16) . . ?
N1 P2 C15 104.60(17) . . ?
C16 P2 C15 106.92(17) . . ?
N1 P2 S2 116.96(12) . . ?
C16 P2 S2 107.31(13) . . ?
C15 P2 S2 108.48(13) . . ?
P2 S2 Mn1 99.35(5) . . ?
C21 C11 C61 120.0(3) . . ?
C21 C11 P1 122.8(3) . . ?
C61 C11 P1 117.2(3) . . ?
C31 C21 C11 120.2(4) . . ?
C31 C21 H21 119.9 . . ?
C11 C21 H21 119.9 . . ?
C21 C31 C41 119.4(4) . . ?
C21 C31 H31 120.3 . . ?
C41 C31 H31 120.3 . . ?
C51 C41 C31 120.9(4) . . ?
C51 C41 H41 119.5 . . ?
C31 C41 H41 119.5 . . ?
C41 C51 C61 119.7(4) . . ?
C41 C51 H51 120.1 . . ?
C61 C51 H51 120.1 . . ?
C11 C61 C51 119.8(4) . . ?
C11 C61 H61 120.1 . . ?
C51 C61 H61 120.1 . . ?
C22 C12 C62 120.1(4) . . ?
C22 C12 P1 119.3(3) . . ?
C62 C12 P1 120.6(3) . . ?
C12 C22 C32 119.3(4) . . ?
C12 C22 H22 120.3 . . ?
C32 C22 H22 120.3 . . ?
C42 C32 C22 120.7(4) . . ?
C42 C32 H32 119.7 . . ?
C22 C32 H32 119.7 . . ?
C32 C42 C52 119.2(4) . . ?
C32 C42 H42 120.4 . . ?
C52 C42 H42 120.4 . . ?
C62 C52 C42 121.7(5) . . ?
C62 C52 H52 119.1 . . ?
C42 C52 H52 119.1 . . ?
C52 C62 C12 119.0(4) . . ?
C52 C62 H62 120.5 . . ?
C12 C62 H62 120.5 . . ?
C35 C15 C25 111.9(4) . . ?
C35 C15 P2 108.8(3) . . ?
C25 C15 P2 110.6(3) . . ?
C35 C15 H15 108.5 . . ?
C25 C15 H15 108.5 . . ?
P2 C15 H15 108.5 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C16 C36 110.2(3) . . ?
C26 C16 P2 111.1(3) . . ?
C36 C16 P2 111.5(2) . . ?
C26 C16 H16 107.9 . . ?
C36 C16 H16 107.9 . . ?
P2 C16 H16 107.9 . . ?
C16 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 S3 Mn1 96.81(4) . . ?
N2 P3 C13 106.62(17) . . ?
N2 P3 C14 110.28(16) . . ?
C13 P3 C14 104.23(17) . . ?
N2 P3 S3 118.55(12) . . ?
C13 P3 S3 107.69(12) . . ?
C14 P3 S3 108.49(12) . . ?
P3 N2 P4 141.2(2) . . ?
N2 P4 C17 112.27(17) . . ?
N2 P4 C18 105.12(17) . . ?
C17 P4 C18 106.61(17) . . ?
N2 P4 S4 117.29(12) . . ?
C17 P4 S4 107.15(13) . . ?
C18 P4 S4 107.83(14) . . ?
P4 S4 Mn1 100.93(5) . . ?
C63 C13 C23 118.8(4) . . ?
C63 C13 P3 120.8(3) . . ?
C23 C13 P3 120.3(3) . . ?
C33 C23 C13 119.7(5) . . ?
C33 C23 H23 120.1 . . ?
C13 C23 H23 120.1 . . ?
C43 C33 C23 121.3(5) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C33 C43 C53 119.7(4) . . ?
C33 C43 H43 120.2 . . ?
C53 C43 H43 120.2 . . ?
C43 C53 C63 119.9(5) . . ?
C43 C53 H53 120.0 . . ?
C63 C53 H53 120.0 . . ?
C13 C63 C53 120.5(5) . . ?
C13 C63 H63 119.8 . . ?
C53 C63 H63 119.8 . . ?
C64 C14 C24 119.8(3) . . ?
C64 C14 P3 118.9(3) . . ?
C24 C14 P3 121.2(3) . . ?
C14 C24 C34 120.2(4) . . ?
C14 C24 H24 119.9 . . ?
C34 C24 H24 119.9 . . ?
C44 C34 C24 119.5(4) . . ?
C44 C34 H34 120.3 . . ?
C24 C34 H34 120.3 . . ?
C54 C44 C34 120.5(4) . . ?
C54 C44 H44 119.7 . . ?
C34 C44 H44 119.7 . . ?
C44 C54 C64 120.0(4) . . ?
C44 C54 H54 120.0 . . ?
C64 C54 H54 120.0 . . ?
C14 C64 C54 120.0(4) . . ?
C14 C64 H64 120.0 . . ?
C54 C64 H64 120.0 . . ?
C27 C17 C37 110.8(3) . . ?
C27 C17 P4 112.4(3) . . ?
C37 C17 P4 110.8(2) . . ?
C27 C17 H17 107.5 . . ?
C37 C17 H17 107.5 . . ?
P4 C17 H17 107.5 . . ?
C17 C37 H37A 109.5 . . ?
C17 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C17 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C18 C38 110.7(4) . . ?
C28 C18 P4 109.1(3) . . ?
C38 C18 P4 111.5(3) . . ?
C28 C18 H18 108.4 . . ?
C38 C18 H18 108.4 . . ?
P4 C18 H18 108.4 . . ?
C18 C38 H38A 109.5 . . ?
C18 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C18 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2S C1S Cl1S 112.5(4) . . ?
Cl2S C1S H1S1 109.1 . . ?
Cl1S C1S H1S1 109.1 . . ?
Cl2S C1S H1S2 109.1 . . ?
Cl1S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.8 . . ?
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 S4 2.4348(10) . ?
Mn1 S2 2.4394(10) . ?
Mn1 S3 2.4515(10) . ?
Mn1 S1 2.4578(10) . ?
S1 P1 2.0142(12) . ?
P1 N1 1.583(3) . ?
P1 C12 1.815(4) . ?
P1 C11 1.820(3) . ?
N1 P2 1.590(3) . ?
P2 C16 1.828(4) . ?
P2 C15 1.829(4) . ?
P2 S2 2.0286(13) . ?
C11 C21 1.388(5) . ?
C11 C61 1.389(5) . ?
C21 C31 1.385(5) . ?
C21 H21 0.9500 . ?
C31 C41 1.393(6) . ?
C31 H31 0.9500 . ?
C41 C51 1.368(6) . ?
C41 H41 0.9500 . ?
C51 C61 1.398(5) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C12 C22 1.387(5) . ?
C12 C62 1.401(5) . ?
C22 C32 1.395(6) . ?
C22 H22 0.9500 . ?
C32 C42 1.371(7) . ?
C32 H32 0.9500 . ?
C42 C52 1.385(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.365(6) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C15 C35 1.522(6) . ?
C15 C25 1.527(6) . ?
C15 H15 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 C26 1.538(5) . ?
C16 C36 1.543(5) . ?
C16 H16 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S3 P3 2.0156(12) . ?
P3 N2 1.580(3) . ?
P3 C13 1.812(4) . ?
P3 C14 1.817(3) . ?
N2 P4 1.593(3) . ?
P4 C17 1.822(3) . ?
P4 C18 1.836(4) . ?
P4 S4 2.0269(13) . ?
C13 C63 1.370(6) . ?
C13 C23 1.396(6) . ?
C23 C33 1.377(6) . ?
C23 H23 0.9500 . ?
C33 C43 1.353(8) . ?
C33 H33 0.9500 . ?
C43 C53 1.373(8) . ?
C43 H43 0.9500 . ?
C53 C63 1.394(6) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C14 C64 1.382(5) . ?
C14 C24 1.393(5) . ?
C24 C34 1.395(5) . ?
C24 H24 0.9500 . ?
C34 C44 1.383(6) . ?
C34 H34 0.9500 . ?
C44 C54 1.382(6) . ?
C44 H44 0.9500 . ?
C54 C64 1.395(5) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
C17 C27 1.536(5) . ?
C17 C37 1.541(5) . ?
C17 H17 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 C28 1.520(5) . ?
C18 C38 1.526(6) . ?
C18 H18 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1S Cl2S 1.731(7) . ?
C1S Cl1S 1.735(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
