#------------------------------------------------------------------------------
#$Date: 2018-10-05 04:45:29 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231610.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_7231610
loop_
_publ_author_name
'Han, Jingyu'
'Li, Shufen'
'Tang, Chunying'
'Zheng, Wei'
'Jiang, Wenqing'
'Jia, Dingxian'
_publ_section_title
;
 Hydrazine-solvothermal methods to synthesize polymeric thioarsenates from
 one-dimensional chains to a three-dimensional framework
;
_journal_issue                   59
_journal_name_full               'RSC Advances'
_journal_page_first              34078
_journal_paper_doi               10.1039/C8RA06335D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C6 H40 As4 Mn7 N14 S13'
_chemical_formula_sum            'C6 H40 As4 Mn7 N14 S13'
_chemical_formula_weight         1409.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.378(2)
_cell_length_b                   27.244(5)
_cell_length_c                   17.662(5)
_cell_measurement_reflns_used    13180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9908
_cell_volume                     4299.6(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21029
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  0.3950
_exptl_absorpt_correction_T_min  0.2795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orang-yellow
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+192.6469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                6887
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra06335d2.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        4299.6(17)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7231610
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'
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
As1 As 0.4865(4) 0.24622(12) 0.1974(2) 0.0474(9) Uani 1 1 d .
As2 As 0.5327(4) 0.49757(11) 0.2598(2) 0.0428(9) Uani 1 1 d .
As3 As -0.1402(3) 0.38269(11) 0.0515(2) 0.0370(8) Uani 1 1 d .
As4 As 0.3318(4) 0.35177(14) 0.4971(2) 0.0474(9) Uani 1 1 d .
Mn1 Mn 0.1607(5) 0.30531(15) 0.1166(3) 0.0333(10) Uani 1 1 d .
Mn2 Mn 0.5249(4) 0.37235(15) 0.2281(3) 0.0316(10) Uani 1 1 d .
Mn3 Mn 0.1915(5) 0.44354(15) 0.1458(3) 0.0310(10) Uani 1 1 d .
Mn4 Mn 0.0794(4) 0.36686(17) 0.2783(3) 0.0338(11) Uani 1 1 d .
Mn5 Mn 0.4219(5) 0.29373(16) 0.3572(3) 0.0361(11) Uani 1 1 d .
Mn6 Mn 0.4374(5) 0.42714(16) 0.3840(3) 0.0332(10) Uani 1 1 d D
Mn7 Mn 0.0759(6) 0.10660(17) 0.2491(3) 0.0458(13) Uani 1 1 d D
S1 S 0.3014(7) 0.3685(2) 0.2501(4) 0.0233(14) Uani 1 1 d .
S2 S 0.2977(8) 0.2342(3) 0.2223(6) 0.0409(19) Uani 1 1 d .
S3 S 0.3953(9) 0.3075(3) 0.0989(5) 0.043(2) Uani 1 1 d .
S4 S 0.6381(8) 0.2897(3) 0.3205(5) 0.044(2) Uani 1 1 d .
S5 S 0.6619(9) 0.4378(3) 0.3577(5) 0.0406(19) Uani 1 1 d .
S6 S 0.4295(9) 0.4539(3) 0.1344(5) 0.044(2) Uani 1 1 d .
S7 S 0.3318(8) 0.5044(3) 0.2770(5) 0.0351(17) Uani 1 1 d .
S8 S 0.0358(8) 0.3806(3) 0.0136(5) 0.0363(17) Uani 1 1 d .
S9 S -0.0455(8) 0.4401(3) 0.1604(5) 0.0384(18) Uani 1 1 d .
S10 S -0.0775(8) 0.3134(3) 0.1332(5) 0.0358(17) Uani 1 1 d .
S11 S 0.2195(9) 0.4204(3) 0.4183(5) 0.046(2) Uani 1 1 d .
S12 S 0.2005(9) 0.2957(3) 0.3895(6) 0.049(2) Uani 1 1 d .
S13 S 0.5475(8) 0.3545(3) 0.4934(5) 0.045(2) Uani 1 1 d .
N1 N 0.022(3) 0.2540(9) -0.001(2) 0.053(9) Uani 1 1 d D
H1A H -0.0532 0.2714 -0.0438 0.067 Uiso 1 1 calc R
H1B H 0.0806 0.2433 -0.0213 0.067 Uiso 1 1 calc R
N2 N -0.040(4) 0.2121(11) 0.019(2) 0.056(15) Uani 1 1 d D
H2A H -0.1190 0.2013 -0.0303 0.080 Uiso 1 1 d R
H2B H -0.0690 0.2220 0.0562 0.080 Uiso 1 1 d R
N3 N 0.731(3) 0.3741(8) 0.2159(15) 0.035(6) Uani 1 1 d .
H3A H 0.7208 0.3502 0.1781 0.042 Uiso 1 1 calc R
H3B H 0.7303 0.4028 0.1906 0.042 Uiso 1 1 calc R
N4 N 0.873(2) 0.3688(9) 0.2909(17) 0.041(6) Uani 1 1 d .
H4A H 0.8719 0.3409 0.3178 0.049 Uiso 1 1 calc R
H4B H 0.8849 0.3937 0.3276 0.049 Uiso 1 1 calc R
N5 N 0.0779(19) 0.5004(7) 0.0346(12) 0.032(4) Uani 1 1 d .
H5A H 0.0930 0.5297 0.0612 0.043 Uiso 1 1 calc R
H5B H 0.1313 0.5006 0.0074 0.043 Uiso 1 1 calc R
N6 N 0.534(3) 0.2343(10) 0.4590(15) 0.045(7) Uani 1 1 d .
H6A H 0.6221 0.2460 0.5025 0.054 Uiso 1 1 calc R
H6B H 0.4767 0.2277 0.4824 0.054 Uiso 1 1 calc R
N7 N 0.561(4) 0.1910(13) 0.429(2) 0.048(12) Uani 1 1 d .
H7A H 0.4749 0.1784 0.3878 0.068 Uiso 1 1 d R
H7B H 0.6202 0.1966 0.4073 0.068 Uiso 1 1 d R
N8 N 0.554(3) 0.4817(9) 0.5046(15) 0.055(8) Uani 1 1 d D
H8A H 0.5869 0.4651 0.5552 0.066 Uiso 1 1 calc R
H8B H 0.6328 0.4962 0.5059 0.066 Uiso 1 1 calc R
N9A N 0.333(2) 0.105(2) 0.325(3) 0.060(6) Uani 0.50 1 d PD
N9B N 0.255(5) 0.1497(15) 0.367(2) 0.060(6) Uani 0.50 1 d PD
N10A N 0.148(6) 0.0597(18) 0.369(3) 0.060(6) Uani 0.50 1 d PD
N10B N 0.228(5) 0.0438(14) 0.327(3) 0.060(6) Uani 0.50 1 d PD
N11A N 0.039(9) 0.0327(11) 0.183(3) 0.074(9) Uani 0.40 1 d PD
N11B N -0.086(5) 0.0576(18) 0.136(3) 0.074(9) Uani 0.60 1 d PD
N12 N 0.133(4) 0.1152(11) 0.1455(17) 0.061(9) Uani 1 1 d D
H12A H 0.1176 0.1466 0.1275 0.081 Uiso 1 1 calc R
H12B H 0.2313 0.1089 0.1689 0.081 Uiso 1 1 calc R
N13A N -0.164(3) 0.1131(18) 0.212(4) 0.069(9) Uani 0.50 1 d PD
N13B N -0.095(5) 0.1101(15) 0.293(3) 0.069(9) Uani 0.50 1 d PD
N14A N 0.060(4) 0.1804(12) 0.302(3) 0.069(9) Uani 0.50 1 d PD
N14B N -0.066(5) 0.1753(13) 0.191(3) 0.069(9) Uani 0.50 1 d PD
C1A C 0.409(7) 0.084(3) 0.414(4) 0.060(6) Uani 0.50 1 d PD
C1B C 0.339(8) 0.1103(19) 0.431(4) 0.060(6) Uani 0.50 1 d PD
C2A C 0.305(6) 0.043(2) 0.410(5) 0.060(6) Uani 0.50 1 d PD
C2B C 0.371(7) 0.061(2) 0.404(4) 0.060(6) Uani 0.50 1 d PD
C3 C -0.015(5) 0.0380(14) 0.088(3) 0.080(11) Uani 1 1 d D
C4 C 0.048(5) 0.0833(14) 0.068(2) 0.080(11) Uani 1 1 d D
H4C H 0.1131 0.0732 0.0464 0.118 Uiso 1 1 calc R
H4D H -0.0337 0.1020 0.0220 0.118 Uiso 1 1 calc R
C5 C -0.199(4) 0.1522(10) 0.257(3) 0.071(11) Uani 1 1 d D
C6 C -0.101(4) 0.1941(12) 0.257(3) 0.071(11) Uani 1 1 d 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'
As As 0.0499 2.0058 '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'
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
S2 As1 S3 101.3(3) . .
S2 As1 S4 97.9(3) . .
S3 As1 S4 99.7(3) . .
S6 As2 S5 99.9(3) . .
S6 As2 S7 99.6(3) . .
S5 As2 S7 100.7(3) . .
S8 As3 S10 99.0(3) . .
S8 As3 S9 101.6(3) . .
S10 As3 S9 100.0(3) . .
S11 As4 S12 97.9(3) . .
S11 As4 S13 99.3(3) . .
S12 As4 S13 100.3(3) . .
N1 Mn1 S2 93.3(7) . .
N1 Mn1 S8 89.3(7) . .
S2 Mn1 S8 176.7(3) . .
N1 Mn1 S3 95.7(6) . .
S2 Mn1 S3 84.2(3) . .
S8 Mn1 S3 93.5(3) . .
N1 Mn1 S10 87.6(6) . .
S2 Mn1 S10 100.7(3) . .
S8 Mn1 S10 81.4(3) . .
S3 Mn1 S10 173.9(3) . .
N1 Mn1 S1 175.4(7) . .
S2 Mn1 S1 89.6(3) . .
S8 Mn1 S1 87.9(2) . .
S3 Mn1 S1 88.1(3) . .
S10 Mn1 S1 88.3(3) . .
N3 Mn2 S1 176.9(7) . .
N3 Mn2 S6 89.6(6) . .
S1 Mn2 S6 92.8(3) . .
N3 Mn2 S3 91.3(6) . .
S1 Mn2 S3 90.1(2) . .
S6 Mn2 S3 99.0(3) . .
N3 Mn2 S5 87.1(6) . .
S1 Mn2 S5 91.5(3) . .
S6 Mn2 S5 80.9(3) . .
S3 Mn2 S5 178.4(3) . .
N3 Mn2 S4 86.1(6) . .
S1 Mn2 S4 91.4(3) . .
S6 Mn2 S4 175.7(3) . .
S3 Mn2 S4 80.6(3) . .
S5 Mn2 S4 99.3(3) . .
N5 Mn3 S6 87.4(5) . .
N5 Mn3 S1 170.3(5) . .
S6 Mn3 S1 92.8(3) . .
N5 Mn3 S9 90.5(5) . .
S6 Mn3 S9 175.7(3) . .
S1 Mn3 S9 89.9(3) . .
N5 Mn3 S7 98.2(5) . .
S6 Mn3 S7 82.9(3) . .
S1 Mn3 S7 91.5(2) . .
S9 Mn3 S7 93.7(3) . .
N5 Mn3 S8 82.3(5) . .
S6 Mn3 S8 100.3(3) . .
S1 Mn3 S8 88.1(2) . .
S9 Mn3 S8 83.2(3) . .
S7 Mn3 S8 176.8(3) . .
N4 Mn4 S12 93.6(7) 1_455 .
N4 Mn4 S11 89.6(7) 1_455 .
S12 Mn4 S11 82.9(3) . .
N4 Mn4 S1 174.8(7) 1_455 .
S12 Mn4 S1 91.3(3) . .
S11 Mn4 S1 92.9(3) . .
N4 Mn4 S10 87.8(7) 1_455 .
S12 Mn4 S10 98.3(3) . .
S11 Mn4 S10 177.2(3) . .
S1 Mn4 S10 89.6(2) . .
N4 Mn4 S9 87.2(7) 1_455 .
S12 Mn4 S9 178.9(3) . .
S11 Mn4 S9 97.9(3) . .
S1 Mn4 S9 87.9(2) . .
S10 Mn4 S9 80.9(3) . .
N6 Mn5 S2 95.5(7) . .
N6 Mn5 S1 174.9(7) . .
S2 Mn5 S1 89.6(3) . .
N6 Mn5 S12 89.8(8) . .
S2 Mn5 S12 97.5(3) . .
S1 Mn5 S12 89.5(3) . .
N6 Mn5 S4 90.4(7) . .
S2 Mn5 S4 80.6(3) . .
S1 Mn5 S4 90.5(3) . .
S12 Mn5 S4 178.1(3) . .
N6 Mn5 S13 84.7(7) . .
S2 Mn5 S13 179.7(3) . .
S1 Mn5 S13 90.2(3) . .
S12 Mn5 S13 82.6(3) . .
S4 Mn5 S13 99.3(3) . .
N8 Mn6 S13 88.8(8) . .
N8 Mn6 S1 178.2(7) . .
S13 Mn6 S1 92.2(3) . .
N8 Mn6 S5 89.8(7) . .
S13 Mn6 S5 97.1(3) . .
S1 Mn6 S5 91.6(3) . .
N8 Mn6 S11 86.7(7) . .
S13 Mn6 S11 83.1(3) . .
S1 Mn6 S11 92.0(3) . .
S5 Mn6 S11 176.5(3) . .
N8 Mn6 S7 88.8(7) . .
S13 Mn6 S7 177.6(3) . .
S1 Mn6 S7 90.2(2) . .
S5 Mn6 S7 82.4(3) . .
S11 Mn6 S7 97.3(3) . .
N12 Mn7 N13A 118.7(18) . .
N12 Mn7 N10B 100.9(18) . .
N13A Mn7 N10B 124(2) . .
N12 Mn7 N10A 137.9(16) . .
N13A Mn7 N10A 96(2) . .
N10B Mn7 N10A 37.1(19) . .
N12 Mn7 N14A 111.0(17) . .
N13A Mn7 N14A 75.3(14) . .
N10B Mn7 N14A 126.5(19) . .
N10A Mn7 N14A 100(2) . .
N12 Mn7 N11A 73.0(16) . .
N13A Mn7 N11A 93(2) . .
N10B Mn7 N11A 62(2) . .
N10A Mn7 N11A 82.7(19) . .
N14A Mn7 N11A 168(2) . .
N12 Mn7 N13B 150.0(16) . .
N13A Mn7 N13B 31.7(18) . .
N10B Mn7 N13B 104.2(18) . .
N10A Mn7 N13B 69.1(17) . .
N14A Mn7 N13B 65.5(17) . .
N11A Mn7 N13B 105(2) . .
N12 Mn7 N11B 74.0(13) . .
N13A Mn7 N11B 64.9(15) . .
N10B Mn7 N11B 94(2) . .
N10A Mn7 N11B 104(2) . .
N14A Mn7 N11B 135.2(17) . .
N11A Mn7 N11B 34(2) . .
N13B Mn7 N11B 88.1(18) . .
N12 Mn7 N14B 85.8(14) . .
N13A Mn7 N14B 56(2) . .
N10B Mn7 N14B 170.9(18) . .
N10A Mn7 N14B 135.7(17) . .
N14A Mn7 N14B 44.6(18) . .
N11A Mn7 N14B 127(2) . .
N13B Mn7 N14B 71.3(15) . .
N11B Mn7 N14B 94(2) . .
N12 Mn7 N9B 105.2(16) . .
N13A Mn7 N9B 119.6(18) . .
N10B Mn7 N9B 80.9(18) . .
N10A Mn7 N9B 73.0(19) . .
N14A Mn7 N9B 50.3(16) . .
N11A Mn7 N9B 141(2) . .
N13B Mn7 N9B 95(2) . .
N11B Mn7 N9B 174.4(19) . .
N14B Mn7 N9B 91.5(18) . .
N12 Mn7 N9A 76.2(16) . .
N13A Mn7 N9A 164.2(19) . .
N10B Mn7 N9A 52.2(19) . .
N10A Mn7 N9A 73.2(19) . .
N14A Mn7 N9A 94.8(17) . .
N11A Mn7 N9A 97(2) . .
N13B Mn7 N9A 132.8(19) . .
N11B Mn7 N9A 128.2(19) . .
N14B Mn7 N9A 125(2) . .
N9B Mn7 N9A 46.8(19) . .
Mn2 S1 Mn4 177.6(3) . .
Mn2 S1 Mn3 88.0(2) . .
Mn4 S1 Mn3 92.2(2) . .
Mn2 S1 Mn6 89.9(2) . .
Mn4 S1 Mn6 87.7(2) . .
Mn3 S1 Mn6 90.1(2) . .
Mn2 S1 Mn5 90.3(2) . .
Mn4 S1 Mn5 89.5(2) . .
Mn3 S1 Mn5 178.0(3) . .
Mn6 S1 Mn5 89.0(2) . .
Mn2 S1 Mn1 91.3(2) . .
Mn4 S1 Mn1 91.0(2) . .
Mn3 S1 Mn1 92.1(2) . .
Mn6 S1 Mn1 177.6(3) . .
Mn5 S1 Mn1 88.9(2) . .
As1 S2 Mn1 87.8(3) . .
As1 S2 Mn5 90.7(3) . .
Mn1 S2 Mn5 91.6(3) . .
As1 S3 Mn1 86.7(3) . .
As1 S3 Mn2 89.9(3) . .
Mn1 S3 Mn2 90.4(3) . .
As1 S4 Mn5 89.7(3) . .
As1 S4 Mn2 88.8(3) . .
Mn5 S4 Mn2 87.2(3) . .
As2 S5 Mn6 88.9(3) . .
As2 S5 Mn2 88.6(3) . .
Mn6 S5 Mn2 86.8(3) . .
As2 S6 Mn3 88.6(3) . .
As2 S6 Mn2 89.4(3) . .
Mn3 S6 Mn2 85.9(3) . .
As2 S7 Mn3 88.0(3) . .
As2 S7 Mn6 87.4(3) . .
Mn3 S7 Mn6 88.3(2) . .
As3 S8 Mn1 90.2(3) . .
As3 S8 Mn3 86.9(3) . .
Mn1 S8 Mn3 91.7(3) . .
As3 S9 Mn3 88.0(3) . .
As3 S9 Mn4 88.6(3) . .
Mn3 S9 Mn4 89.8(3) . .
As3 S10 Mn1 88.9(3) . .
As3 S10 Mn4 89.7(3) . .
Mn1 S10 Mn4 90.2(2) . .
As4 S11 Mn4 89.2(3) . .
As4 S11 Mn6 88.0(3) . .
Mn4 S11 Mn6 87.2(3) . .
As4 S12 Mn4 89.1(3) . .
As4 S12 Mn5 88.7(3) . .
Mn4 S12 Mn5 89.5(3) . .
As4 S13 Mn6 88.8(3) . .
As4 S13 Mn5 88.2(3) . .
Mn6 S13 Mn5 88.5(3) . .
N2 N1 Mn1 115(2) . .
N2 N1 H1A 108.6 . .
Mn1 N1 H1A 108.6 . .
N2 N1 H1B 108.6 . .
Mn1 N1 H1B 108.6 . .
H1A N1 H1B 107.6 . .
N1 N2 H2A 109.1 . .
N1 N2 H2B 107.5 . .
H2A N2 H2B 109.5 . .
N4 N3 Mn2 120.0(16) . .
N4 N3 H3A 107.3 . .
Mn2 N3 H3A 107.3 . .
N4 N3 H3B 107.3 . .
Mn2 N3 H3B 107.3 . .
H3A N3 H3B 106.9 . .
N3 N4 Mn4 120.2(17) . 1_655
N3 N4 H4A 107.3 . .
Mn4 N4 H4A 107.3 1_655 .
N3 N4 H4B 107.3 . .
Mn4 N4 H4B 107.3 1_655 .
H4A N4 H4B 106.9 . .
N5 N5 Mn3 125.4(18) 3_565 .
N5 N5 H5A 106.0 3_565 .
Mn3 N5 H5A 106.0 . .
N5 N5 H5B 106.0 3_565 .
Mn3 N5 H5B 106.0 . .
H5A N5 H5B 106.3 . .
N7 N6 Mn5 116(2) . .
N7 N6 H6A 108.3 . .
Mn5 N6 H6A 108.3 . .
N7 N6 H6B 108.3 . .
Mn5 N6 H6B 108.3 . .
H6A N6 H6B 107.4 . .
N6 N7 H7A 109.2 . .
N6 N7 H7B 109.6 . .
H7A N7 H7B 109.5 . .
N8 N8 Mn6 108.8(18) 3_666 .
N8 N8 H8A 109.9 3_666 .
Mn6 N8 H8A 109.9 . .
N8 N8 H8B 109.9 3_666 .
Mn6 N8 H8B 109.9 . .
H8A N8 H8B 108.3 . .
C1A N9A Mn7 117(4) . .
C1B N9B Mn7 102(3) . .
C2A N10A Mn7 113(4) . .
C2B N10B Mn7 113(3) . .
C3 N11A Mn7 112(2) . .
C3 N11B Mn7 111(2) . .
C4 N12 Mn7 115(2) . .
C4 N12 H12A 108.6 . .
Mn7 N12 H12A 108.6 . .
C4 N12 H12B 108.6 . .
Mn7 N12 H12B 108.6 . .
H12A N12 H12B 107.5 . .
C5 N13A Mn7 116(2) . .
C5 N13B Mn7 114(2) . .
C6 N14A Mn7 107(2) . .
C6 N14B Mn7 107(2) . .
N9A C1A C2A 105(5) . .
N9B C1B C2B 123(5) . .
N10A C2A C1A 113(5) . .
N10B C2B C1B 107(5) . .
N11A C3 N11B 53(4) . .
N11A C3 C4 112(3) . .
N11B C3 C4 104(4) . .
N12 C4 C3 113(3) . .
N12 C4 H4C 108.9 . .
C3 C4 H4C 108.9 . .
N12 C4 H4D 108.9 . .
C3 C4 H4D 108.9 . .
H4C C4 H4D 107.8 . .
N13A C5 N13B 49(3) . .
N13A C5 C6 102(3) . .
N13B C5 C6 104(3) . .
N14B C6 N14A 71(3) . .
N14B C6 C5 100(3) . .
N14A C6 C5 112(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S2 2.241(9) .
As1 S3 2.243(10) .
As1 S4 2.265(9) .
As2 S6 2.249(9) .
As2 S5 2.253(9) .
As2 S7 2.262(8) .
As3 S8 2.242(8) .
As3 S10 2.262(8) .
As3 S9 2.278(8) .
As4 S11 2.268(9) .
As4 S12 2.273(10) .
As4 S13 2.273(9) .
Mn1 N1 2.30(3) .
Mn1 S2 2.562(9) .
Mn1 S8 2.608(8) .
Mn1 S3 2.608(8) .
Mn1 S10 2.643(8) .
Mn1 S1 2.675(7) .
Mn2 N3 2.26(2) .
Mn2 S1 2.540(7) .
Mn2 S6 2.643(9) .
Mn2 S3 2.650(9) .
Mn2 S5 2.670(9) .
Mn2 S4 2.675(9) .
Mn3 N5 2.30(2) .
Mn3 S6 2.593(9) .
Mn3 S1 2.594(7) .
Mn3 S9 2.602(9) .
Mn3 S7 2.609(8) .
Mn3 S8 2.676(9) .
Mn4 N4 2.26(2) 1_455
Mn4 S12 2.584(10) .
Mn4 S11 2.587(10) .
Mn4 S1 2.594(7) .
Mn4 S10 2.663(9) .
Mn4 S9 2.693(9) .
Mn5 N6 2.25(2) .
Mn5 S2 2.616(9) .
Mn5 S1 2.625(7) .
Mn5 S12 2.635(9) .
Mn5 S4 2.635(9) .
Mn5 S13 2.654(9) .
Mn6 N8 2.363(16) .
Mn6 S13 2.591(9) .
Mn6 S1 2.596(7) .
Mn6 S5 2.614(9) .
Mn6 S11 2.627(9) .
Mn6 S7 2.665(8) .
Mn7 N12 2.205(17) .
Mn7 N13A 2.237(19) .
Mn7 N10B 2.257(19) .
Mn7 N10A 2.257(19) .
Mn7 N14A 2.261(19) .
Mn7 N11A 2.26(2) .
Mn7 N13B 2.269(19) .
Mn7 N11B 2.275(19) .
Mn7 N14B 2.275(19) .
Mn7 N9B 2.287(19) .
Mn7 N9A 2.297(19) .
N1 N2 1.439(18) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N3 N4 1.40(3) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 Mn4 2.26(2) 1_655
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 N5 1.45(4) 3_565
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 N7 1.38(4) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N8 N8 1.45(5) 3_666
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9A C1A 1.48(2) .
N9B C1B 1.48(2) .
N10A C2A 1.48(2) .
N10B C2B 1.49(2) .
N11A C3 1.48(2) .
N11B C3 1.49(2) .
N12 C4 1.473(19) .
N12 H12A 0.9000 .
N12 H12B 0.9000 .
N13A C5 1.474(19) .
N13B C5 1.48(2) .
N14A C6 1.49(2) .
N14B C6 1.48(2) .
C1A C2A 1.52(2) .
C1B C2B 1.52(2) .
C3 C4 1.516(19) .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.521(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12A S2 0.90 2.97 3.59(3) 128.2 .
N12 H12A N2 0.90 2.52 3.33(5) 151.0 .
N8 H8B S11 0.90 2.69 3.35(2) 131.7 3_666
N8 H8A S7 0.90 2.76 3.43(2) 131.9 3_666
N7 H7B S4 0.89 3.02 3.62(3) 127.0 .
N7 H7A S2 0.89 2.96 3.47(3) 118.5 .
N6 H6B S3 0.90 2.76 3.62(3) 159.5 4_566
N5 H5A S8 0.90 2.78 3.41(2) 128.3 3_565
N4 H4B S5 0.90 2.89 3.51(3) 128.0 .
N4 H4A S4 0.90 2.82 3.49(2) 131.9 .
N3 H3B S9 0.90 2.83 3.45(2) 127.4 1_655
N3 H3A S10 0.90 2.77 3.43(2) 130.8 1_655
N2 H2B S10 0.89 2.86 3.55(4) 135.7 .
N2 H2B N14B 0.89 2.69 3.34(5) 130.8 .
N2 H2A S4 0.89 2.57 3.40(4) 155.2 4_465
N1 H1B S12 0.90 2.68 3.56(3) 167.9 4_565
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_4
N3 Mn2 S1 Mn4 55(15) . .
S6 Mn2 S1 Mn4 -89(8) . .
S3 Mn2 S1 Mn4 172(8) . .
S5 Mn2 S1 Mn4 -8(8) . .
S4 Mn2 S1 Mn4 91(8) . .
N3 Mn2 S1 Mn3 150(11) . .
S6 Mn2 S1 Mn3 5.2(3) . .
S3 Mn2 S1 Mn3 -93.8(3) . .
S5 Mn2 S1 Mn3 86.2(3) . .
S4 Mn2 S1 Mn3 -174.5(3) . .
N3 Mn2 S1 Mn6 60(11) . .
S6 Mn2 S1 Mn6 -84.9(3) . .
S3 Mn2 S1 Mn6 176.1(3) . .
S5 Mn2 S1 Mn6 -3.9(3) . .
S4 Mn2 S1 Mn6 95.5(3) . .
N3 Mn2 S1 Mn5 -29(11) . .
S6 Mn2 S1 Mn5 -173.8(3) . .
S3 Mn2 S1 Mn5 87.1(3) . .
S5 Mn2 S1 Mn5 -92.9(3) . .
S4 Mn2 S1 Mn5 6.5(3) . .
N3 Mn2 S1 Mn1 -118(11) . .
S6 Mn2 S1 Mn1 97.2(3) . .
S3 Mn2 S1 Mn1 -1.8(3) . .
S5 Mn2 S1 Mn1 178.2(3) . .
S4 Mn2 S1 Mn1 -82.5(3) . .
N4 Mn4 S1 Mn2 119(10) 1_455 .
S12 Mn4 S1 Mn2 -82(8) . .
S11 Mn4 S1 Mn2 1(8) . .
S10 Mn4 S1 Mn2 179(100) . .
S9 Mn4 S1 Mn2 98(8) . .
N4 Mn4 S1 Mn3 25(7) 1_455 .
S12 Mn4 S1 Mn3 -176.6(3) . .
S11 Mn4 S1 Mn3 -93.6(3) . .
S10 Mn4 S1 Mn3 85.1(3) . .
S9 Mn4 S1 Mn3 4.2(3) . .
N4 Mn4 S1 Mn6 115(7) 1_455 .
S12 Mn4 S1 Mn6 -86.6(3) . .
S11 Mn4 S1 Mn6 -3.6(3) . .
S10 Mn4 S1 Mn6 175.1(2) . .
S9 Mn4 S1 Mn6 94.2(2) . .
N4 Mn4 S1 Mn5 -156(7) 1_455 .
S12 Mn4 S1 Mn5 2.4(3) . .
S11 Mn4 S1 Mn5 85.4(3) . .
S10 Mn4 S1 Mn5 -95.9(2) . .
S9 Mn4 S1 Mn5 -176.9(3) . .
N4 Mn4 S1 Mn1 -67(7) 1_455 .
S12 Mn4 S1 Mn1 91.3(3) . .
S11 Mn4 S1 Mn1 174.3(3) . .
S10 Mn4 S1 Mn1 -7.0(2) . .
S9 Mn4 S1 Mn1 -87.9(3) . .
N5 Mn3 S1 Mn2 86(3) . .
S6 Mn3 S1 Mn2 -5.3(3) . .
S9 Mn3 S1 Mn2 178.1(3) . .
S7 Mn3 S1 Mn2 -88.3(3) . .
S8 Mn3 S1 Mn2 94.9(2) . .
N5 Mn3 S1 Mn4 -97(3) . .
S6 Mn3 S1 Mn4 172.3(3) . .
S9 Mn3 S1 Mn4 -4.3(3) . .
S7 Mn3 S1 Mn4 89.3(3) . .
S8 Mn3 S1 Mn4 -87.5(3) . .
N5 Mn3 S1 Mn6 176(3) . .
S6 Mn3 S1 Mn6 84.6(3) . .
S9 Mn3 S1 Mn6 -92.0(3) . .
S7 Mn3 S1 Mn6 1.6(3) . .
S8 Mn3 S1 Mn6 -175.2(2) . .
N5 Mn3 S1 Mn5 115(9) . .
S6 Mn3 S1 Mn5 24(9) . .
S9 Mn3 S1 Mn5 -153(9) . .
S7 Mn3 S1 Mn5 -59(9) . .
S8 Mn3 S1 Mn5 124(9) . .
N5 Mn3 S1 Mn1 -5(3) . .
S6 Mn3 S1 Mn1 -96.6(3) . .
S9 Mn3 S1 Mn1 86.8(3) . .
S7 Mn3 S1 Mn1 -179.5(2) . .
S8 Mn3 S1 Mn1 3.6(2) . .
N8 Mn6 S1 Mn2 143(25) . .
S13 Mn6 S1 Mn2 -93.1(3) . .
S5 Mn6 S1 Mn2 4.0(3) . .
S11 Mn6 S1 Mn2 -176.3(3) . .
S7 Mn6 S1 Mn2 86.4(3) . .
N8 Mn6 S1 Mn4 -37(26) . .
S13 Mn6 S1 Mn4 86.7(3) . .
S5 Mn6 S1 Mn4 -176.2(3) . .
S11 Mn6 S1 Mn4 3.6(3) . .
S7 Mn6 S1 Mn4 -93.8(2) . .
N8 Mn6 S1 Mn3 55(26) . .
S13 Mn6 S1 Mn3 178.8(3) . .
S5 Mn6 S1 Mn3 -84.0(3) . .
S11 Mn6 S1 Mn3 95.7(3) . .
S7 Mn6 S1 Mn3 -1.6(2) . .
N8 Mn6 S1 Mn5 -127(25) . .
S13 Mn6 S1 Mn5 -2.9(3) . .
S5 Mn6 S1 Mn5 94.3(3) . .
S11 Mn6 S1 Mn5 -86.0(3) . .
S7 Mn6 S1 Mn5 176.7(2) . .
N8 Mn6 S1 Mn1 -96(26) . .
S13 Mn6 S1 Mn1 27(7) . .
S5 Mn6 S1 Mn1 125(7) . .
S11 Mn6 S1 Mn1 -56(7) . .
S7 Mn6 S1 Mn1 -153(7) . .
N6 Mn5 S1 Mn2 93(9) . .
S2 Mn5 S1 Mn2 -87.2(3) . .
S12 Mn5 S1 Mn2 175.3(3) . .
S4 Mn5 S1 Mn2 -6.6(3) . .
S13 Mn5 S1 Mn2 92.7(3) . .
N6 Mn5 S1 Mn4 -85(9) . .
S2 Mn5 S1 Mn4 95.1(3) . .
S12 Mn5 S1 Mn4 -2.3(3) . .
S4 Mn5 S1 Mn4 175.8(3) . .
S13 Mn5 S1 Mn4 -84.9(3) . .
N6 Mn5 S1 Mn3 64(13) . .
S2 Mn5 S1 Mn3 -116(9) . .
S12 Mn5 S1 Mn3 146(9) . .
S4 Mn5 S1 Mn3 -35(9) . .
S13 Mn5 S1 Mn3 64(9) . .
N6 Mn5 S1 Mn6 3(9) . .
S2 Mn5 S1 Mn6 -177.1(3) . .
S12 Mn5 S1 Mn6 85.4(3) . .
S4 Mn5 S1 Mn6 -96.5(3) . .
S13 Mn5 S1 Mn6 2.8(3) . .
N6 Mn5 S1 Mn1 -176(9) . .
S2 Mn5 S1 Mn1 4.1(3) . .
S12 Mn5 S1 Mn1 -93.4(3) . .
S4 Mn5 S1 Mn1 84.7(3) . .
S13 Mn5 S1 Mn1 -176.0(3) . .
N1 Mn1 S1 Mn2 -145(8) . .
S2 Mn1 S1 Mn2 86.0(3) . .
S8 Mn1 S1 Mn2 -91.8(3) . .
S3 Mn1 S1 Mn2 1.8(3) . .
S10 Mn1 S1 Mn2 -173.2(3) . .
N1 Mn1 S1 Mn4 36(8) . .
S2 Mn1 S1 Mn4 -93.7(3) . .
S8 Mn1 S1 Mn4 88.5(3) . .
S3 Mn1 S1 Mn4 -177.9(3) . .
S10 Mn1 S1 Mn4 7.0(2) . .
N1 Mn1 S1 Mn3 -57(8) . .
S2 Mn1 S1 Mn3 174.1(3) . .
S8 Mn1 S1 Mn3 -3.7(3) . .
S3 Mn1 S1 Mn3 89.9(3) . .
S10 Mn1 S1 Mn3 -85.2(2) . .
N1 Mn1 S1 Mn6 95(11) . .
S2 Mn1 S1 Mn6 -35(7) . .
S8 Mn1 S1 Mn6 148(7) . .
S3 Mn1 S1 Mn6 -119(7) . .
S10 Mn1 S1 Mn6 66(7) . .
N1 Mn1 S1 Mn5 125(8) . .
S2 Mn1 S1 Mn5 -4.2(3) . .
S8 Mn1 S1 Mn5 178.0(3) . .
S3 Mn1 S1 Mn5 -88.4(3) . .
S10 Mn1 S1 Mn5 96.5(2) . .
S3 As1 S2 Mn1 -2.0(3) . .
S4 As1 S2 Mn1 99.6(3) . .
S3 As1 S2 Mn5 -93.5(3) . .
S4 As1 S2 Mn5 8.1(3) . .
N1 Mn1 S2 As1 97.1(6) . .
S8 Mn1 S2 As1 -46(5) . .
S3 Mn1 S2 As1 1.7(3) . .
S10 Mn1 S2 As1 -174.7(3) . .
S1 Mn1 S2 As1 -86.5(3) . .
N1 Mn1 S2 Mn5 -172.2(6) . .
S8 Mn1 S2 Mn5 45(5) . .
S3 Mn1 S2 Mn5 92.3(3) . .
S10 Mn1 S2 Mn5 -84.0(3) . .
S1 Mn1 S2 Mn5 4.2(3) . .
N6 Mn5 S2 As1 -96.4(8) . .
S1 Mn5 S2 As1 83.6(3) . .
S12 Mn5 S2 As1 173.1(3) . .
S4 Mn5 S2 As1 -6.9(3) . .
S13 Mn5 S2 As1 74(71) . .
N6 Mn5 S2 Mn1 175.7(7) . .
S1 Mn5 S2 Mn1 -4.3(3) . .
S12 Mn5 S2 Mn1 85.2(3) . .
S4 Mn5 S2 Mn1 -94.8(3) . .
S13 Mn5 S2 Mn1 -14(71) . .
S2 As1 S3 Mn1 1.9(3) . .
S4 As1 S3 Mn1 -98.2(3) . .
S2 As1 S3 Mn2 92.3(3) . .
S4 As1 S3 Mn2 -7.8(3) . .
N1 Mn1 S3 As1 -94.4(7) . .
S2 Mn1 S3 As1 -1.7(3) . .
S8 Mn1 S3 As1 175.9(3) . .
S10 Mn1 S3 As1 142(3) . .
S1 Mn1 S3 As1 88.1(3) . .
N1 Mn1 S3 Mn2 175.7(7) . .
S2 Mn1 S3 Mn2 -91.6(3) . .
S8 Mn1 S3 Mn2 86.0(3) . .
S10 Mn1 S3 Mn2 52(3) . .
S1 Mn1 S3 Mn2 -1.8(3) . .
N3 Mn2 S3 As1 92.5(6) . .
S1 Mn2 S3 As1 -84.8(3) . .
S6 Mn2 S3 As1 -177.7(3) . .
S5 Mn2 S3 As1 95(12) . .
S4 Mn2 S3 As1 6.6(3) . .
N3 Mn2 S3 Mn1 179.1(6) . .
S1 Mn2 S3 Mn1 1.9(3) . .
S6 Mn2 S3 Mn1 -91.0(3) . .
S5 Mn2 S3 Mn1 -178(100) . .
S4 Mn2 S3 Mn1 93.3(3) . .
S2 As1 S4 Mn5 -8.0(3) . .
S3 As1 S4 Mn5 94.9(3) . .
S2 As1 S4 Mn2 -95.2(3) . .
S3 As1 S4 Mn2 7.8(3) . .
N6 Mn5 S4 As1 102.4(7) . .
S2 Mn5 S4 As1 6.9(3) . .
S1 Mn5 S4 As1 -82.6(3) . .
S12 Mn5 S4 As1 7(10) . .
S13 Mn5 S4 As1 -172.9(3) . .
N6 Mn5 S4 Mn2 -168.8(7) . .
S2 Mn5 S4 Mn2 95.7(3) . .
S1 Mn5 S4 Mn2 6.3(3) . .
S12 Mn5 S4 Mn2 96(10) . .
S13 Mn5 S4 Mn2 -84.0(3) . .
N3 Mn2 S4 As1 -98.5(6) . .
S1 Mn2 S4 As1 83.3(3) . .
S6 Mn2 S4 As1 -92(4) . .
S3 Mn2 S4 As1 -6.5(3) . .
S5 Mn2 S4 As1 175.1(3) . .
N3 Mn2 S4 Mn5 171.7(6) . .
S1 Mn2 S4 Mn5 -6.5(3) . .
S6 Mn2 S4 Mn5 178(100) . .
S3 Mn2 S4 Mn5 -96.3(3) . .
S5 Mn2 S4 Mn5 85.3(3) . .
S6 As2 S5 Mn6 -95.7(3) . .
S7 As2 S5 Mn6 6.1(3) . .
S6 As2 S5 Mn2 -9.0(3) . .
S7 As2 S5 Mn2 92.9(3) . .
N8 Mn6 S5 As2 -94.0(7) . .
S13 Mn6 S5 As2 177.3(3) . .
S1 Mn6 S5 As2 84.8(3) . .
S11 Mn6 S5 As2 -91(5) . .
S7 Mn6 S5 As2 -5.1(3) . .
N8 Mn6 S5 Mn2 177.4(7) . .
S13 Mn6 S5 Mn2 88.6(3) . .
S1 Mn6 S5 Mn2 -3.8(3) . .
S11 Mn6 S5 Mn2 -179(100) . .
S7 Mn6 S5 Mn2 -93.8(3) . .
N3 Mn2 S5 As2 97.7(6) . .
S1 Mn2 S5 As2 -85.1(3) . .
S6 Mn2 S5 As2 7.6(3) . .
S3 Mn2 S5 As2 95(12) . .
S4 Mn2 S5 As2 -176.7(3) . .
N3 Mn2 S5 Mn6 -173.4(6) . .
S1 Mn2 S5 Mn6 3.9(3) . .
S6 Mn2 S5 Mn6 96.5(3) . .
S3 Mn2 S5 Mn6 -176(100) . .
S4 Mn2 S5 Mn6 -87.8(3) . .
S5 As2 S6 Mn3 94.9(3) . .
S7 As2 S6 Mn3 -7.9(3) . .
S5 As2 S6 Mn2 9.0(3) . .
S7 As2 S6 Mn2 -93.8(3) . .
N5 Mn3 S6 As2 105.4(5) . .
S1 Mn3 S6 As2 -84.4(3) . .
S9 Mn3 S6 As2 44(4) . .
S7 Mn3 S6 As2 6.8(3) . .
S8 Mn3 S6 As2 -172.9(3) . .
N5 Mn3 S6 Mn2 -165.2(5) . .
S1 Mn3 S6 Mn2 5.1(3) . .
S9 Mn3 S6 Mn2 133(4) . .
S7 Mn3 S6 Mn2 96.2(3) . .
S8 Mn3 S6 Mn2 -83.5(3) . .
N3 Mn2 S6 As2 -94.8(6) . .
S1 Mn2 S6 As2 83.5(3) . .
S3 Mn2 S6 As2 174.0(3) . .
S5 Mn2 S6 As2 -7.6(3) . .
S4 Mn2 S6 As2 -101(4) . .
N3 Mn2 S6 Mn3 176.6(6) . .
S1 Mn2 S6 Mn3 -5.2(3) . .
S3 Mn2 S6 Mn3 85.3(3) . .
S5 Mn2 S6 Mn3 -96.3(3) . .
S4 Mn2 S6 Mn3 170(4) . .
S6 As2 S7 Mn3 7.8(3) . .
S5 As2 S7 Mn3 -94.3(3) . .
S6 As2 S7 Mn6 96.2(3) . .
S5 As2 S7 Mn6 -6.0(3) . .
N5 Mn3 S7 As2 -93.1(5) . .
S6 Mn3 S7 As2 -6.7(3) . .
S1 Mn3 S7 As2 85.9(3) . .
S9 Mn3 S7 As2 175.9(3) . .
S8 Mn3 S7 As2 168(5) . .
N5 Mn3 S7 Mn6 179.4(5) . .
S6 Mn3 S7 Mn6 -94.2(3) . .
S1 Mn3 S7 Mn6 -1.6(2) . .
S9 Mn3 S7 Mn6 88.4(3) . .
S8 Mn3 S7 Mn6 81(5) . .
N8 Mn6 S7 As2 95.1(7) . .
S13 Mn6 S7 As2 83(7) . .
S1 Mn6 S7 As2 -86.5(3) . .
S5 Mn6 S7 As2 5.1(3) . .
S11 Mn6 S7 As2 -178.4(3) . .
N8 Mn6 S7 Mn3 -176.9(7) . .
S13 Mn6 S7 Mn3 171(7) . .
S1 Mn6 S7 Mn3 1.6(2) . .
S5 Mn6 S7 Mn3 93.1(3) . .
S11 Mn6 S7 Mn3 -90.4(3) . .
S10 As3 S8 Mn1 -6.2(3) . .
S9 As3 S8 Mn1 96.0(3) . .
S10 As3 S8 Mn3 -97.9(3) . .
S9 As3 S8 Mn3 4.3(3) . .
N1 Mn1 S8 As3 93.0(6) . .
S2 Mn1 S8 As3 -124(5) . .
S3 Mn1 S8 As3 -171.3(3) . .
S10 Mn1 S8 As3 5.3(3) . .
S1 Mn1 S8 As3 -83.3(3) . .
N1 Mn1 S8 Mn3 179.9(6) . .
S2 Mn1 S8 Mn3 -37(5) . .
S3 Mn1 S8 Mn3 -84.4(3) . .
S10 Mn1 S8 Mn3 92.2(3) . .
S1 Mn1 S8 Mn3 3.6(2) . .
N5 Mn3 S8 As3 -95.2(5) . .
S6 Mn3 S8 As3 178.9(3) . .
S1 Mn3 S8 As3 86.4(3) . .
S9 Mn3 S8 As3 -3.7(3) . .
S7 Mn3 S8 As3 4(5) . .
N5 Mn3 S8 Mn1 174.7(5) . .
S6 Mn3 S8 Mn1 88.8(3) . .
S1 Mn3 S8 Mn1 -3.7(3) . .
S9 Mn3 S8 Mn1 -93.8(3) . .
S7 Mn3 S8 Mn1 -86(5) . .
S8 As3 S9 Mn3 -4.4(3) . .
S10 As3 S9 Mn3 97.0(3) . .
S8 As3 S9 Mn4 -94.2(3) . .
S10 As3 S9 Mn4 7.2(3) . .
N5 Mn3 S9 As3 85.8(5) . .
S6 Mn3 S9 As3 147(4) . .
S1 Mn3 S9 As3 -84.5(3) . .
S7 Mn3 S9 As3 -175.9(3) . .
S8 Mn3 S9 As3 3.6(3) . .
N5 Mn3 S9 Mn4 174.5(5) . .
S6 Mn3 S9 Mn4 -124(4) . .
S1 Mn3 S9 Mn4 4.2(3) . .
S7 Mn3 S9 Mn4 -87.3(3) . .
S8 Mn3 S9 Mn4 92.3(3) . .
N4 Mn4 S9 As3 -94.3(7) 1_455 .
S12 Mn4 S9 As3 40(17) . .
S11 Mn4 S9 As3 176.5(3) . .
S1 Mn4 S9 As3 83.8(3) . .
S10 Mn4 S9 As3 -6.1(2) . .
N4 Mn4 S9 Mn3 177.7(7) 1_455 .
S12 Mn4 S9 Mn3 -48(16) . .
S11 Mn4 S9 Mn3 88.5(3) . .
S1 Mn4 S9 Mn3 -4.2(3) . .
S10 Mn4 S9 Mn3 -94.1(3) . .
S8 As3 S10 Mn1 6.1(3) . .
S9 As3 S10 Mn1 -97.5(3) . .
S8 As3 S10 Mn4 96.3(3) . .
S9 As3 S10 Mn4 -7.3(3) . .
N1 Mn1 S10 As3 -94.9(7) . .
S2 Mn1 S10 As3 172.1(3) . .
S8 Mn1 S10 As3 -5.2(3) . .
S3 Mn1 S10 As3 29(3) . .
S1 Mn1 S10 As3 82.9(3) . .
N1 Mn1 S10 Mn4 175.4(7) . .
S2 Mn1 S10 Mn4 82.4(3) . .
S8 Mn1 S10 Mn4 -94.9(3) . .
S3 Mn1 S10 Mn4 -61(3) . .
S1 Mn1 S10 Mn4 -6.8(2) . .
N4 Mn4 S10 As3 93.6(7) 1_455 .
S12 Mn4 S10 As3 -173.1(3) . .
S11 Mn4 S10 As3 71(6) . .
S1 Mn4 S10 As3 -81.8(3) . .
S9 Mn4 S10 As3 6.1(2) . .
N4 Mn4 S10 Mn1 -177.5(7) 1_455 .
S12 Mn4 S10 Mn1 -84.2(3) . .
S11 Mn4 S10 Mn1 160(6) . .
S1 Mn4 S10 Mn1 7.1(2) . .
S9 Mn4 S10 Mn1 95.0(3) . .
S12 As4 S11 Mn4 -7.4(3) . .
S13 As4 S11 Mn4 94.5(3) . .
S12 As4 S11 Mn6 -94.6(3) . .
S13 As4 S11 Mn6 7.3(3) . .
N4 Mn4 S11 As4 100.1(7) 1_455 .
S12 Mn4 S11 As4 6.5(3) . .
S1 Mn4 S11 As4 -84.5(3) . .
S10 Mn4 S11 As4 123(6) . .
S9 Mn4 S11 As4 -172.8(3) . .
N4 Mn4 S11 Mn6 -171.8(7) 1_455 .
S12 Mn4 S11 Mn6 94.5(3) . .
S1 Mn4 S11 Mn6 3.6(3) . .
S10 Mn4 S11 Mn6 -149(6) . .
S9 Mn4 S11 Mn6 -84.7(3) . .
N8 Mn6 S11 As4 -95.5(7) . .
S13 Mn6 S11 As4 -6.3(3) . .
S1 Mn6 S11 As4 85.7(3) . .
S5 Mn6 S11 As4 -99(5) . .
S7 Mn6 S11 As4 176.1(3) . .
N8 Mn6 S11 Mn4 175.3(7) . .
S13 Mn6 S11 Mn4 -95.6(3) . .
S1 Mn6 S11 Mn4 -3.6(3) . .
S5 Mn6 S11 Mn4 172(5) . .
S7 Mn6 S11 Mn4 86.9(3) . .
S11 As4 S12 Mn4 7.4(3) . .
S13 As4 S12 Mn4 -93.6(3) . .
S11 As4 S12 Mn5 96.9(3) . .
S13 As4 S12 Mn5 -4.1(3) . .
N4 Mn4 S12 As4 -95.6(7) 1_455 .
S11 Mn4 S12 As4 -6.5(3) . .
S1 Mn4 S12 As4 86.3(3) . .
S10 Mn4 S12 As4 176.1(3) . .
S9 Mn4 S12 As4 130(16) . .
N4 Mn4 S12 Mn5 175.7(7) 1_455 .
S11 Mn4 S12 Mn5 -95.2(3) . .
S1 Mn4 S12 Mn5 -2.4(3) . .
S10 Mn4 S12 Mn5 87.4(3) . .
S9 Mn4 S12 Mn5 42(17) . .
N6 Mn5 S12 As4 88.2(7) . .
S2 Mn5 S12 As4 -176.3(3) . .
S1 Mn5 S12 As4 -86.8(3) . .
S4 Mn5 S12 As4 -176(100) . .
S13 Mn5 S12 As4 3.5(3) . .
N6 Mn5 S12 Mn4 177.3(7) . .
S2 Mn5 S12 Mn4 -87.1(3) . .
S1 Mn5 S12 Mn4 2.3(3) . .
S4 Mn5 S12 Mn4 -87(10) . .
S13 Mn5 S12 Mn4 92.6(3) . .
S11 As4 S13 Mn6 -7.4(3) . .
S12 As4 S13 Mn6 92.5(3) . .
S11 As4 S13 Mn5 -95.8(3) . .
S12 As4 S13 Mn5 4.0(3) . .
N8 Mn6 S13 As4 93.1(7) . .
S1 Mn6 S13 As4 -85.4(3) . .
S5 Mn6 S13 As4 -177.2(3) . .
S11 Mn6 S13 As4 6.3(3) . .
S7 Mn6 S13 As4 105(7) . .
N8 Mn6 S13 Mn5 -178.6(7) . .
S1 Mn6 S13 Mn5 2.9(3) . .
S5 Mn6 S13 Mn5 -89.0(3) . .
S11 Mn6 S13 Mn5 94.6(3) . .
S7 Mn6 S13 Mn5 -167(7) . .
N6 Mn5 S13 As4 -93.9(8) . .
S2 Mn5 S13 As4 96(71) . .
S1 Mn5 S13 As4 86.0(3) . .
S12 Mn5 S13 As4 -3.5(3) . .
S4 Mn5 S13 As4 176.5(3) . .
N6 Mn5 S13 Mn6 177.2(8) . .
S2 Mn5 S13 Mn6 7(71) . .
S1 Mn5 S13 Mn6 -2.8(3) . .
S12 Mn5 S13 Mn6 -92.3(3) . .
S4 Mn5 S13 Mn6 87.7(3) . .
S2 Mn1 N1 N2 44(2) . .
S8 Mn1 N1 N2 -138(2) . .
S3 Mn1 N1 N2 129(2) . .
S10 Mn1 N1 N2 -56(2) . .
S1 Mn1 N1 N2 -85(9) . .
S1 Mn2 N3 N4 -14(13) . .
S6 Mn2 N3 N4 130.3(18) . .
S3 Mn2 N3 N4 -130.7(18) . .
S5 Mn2 N3 N4 49.4(18) . .
S4 Mn2 N3 N4 -50.1(18) . .
Mn2 N3 N4 Mn4 177.0(10) . 1_655
S6 Mn3 N5 N5 144(2) . 3_565
S1 Mn3 N5 N5 53(5) . 3_565
S9 Mn3 N5 N5 -40(2) . 3_565
S7 Mn3 N5 N5 -133(2) . 3_565
S8 Mn3 N5 N5 43(2) . 3_565
S2 Mn5 N6 N7 24(2) . .
S1 Mn5 N6 N7 -156(7) . .
S12 Mn5 N6 N7 122(2) . .
S4 Mn5 N6 N7 -57(2) . .
S13 Mn5 N6 N7 -156(2) . .
S13 Mn6 N8 N8 -133(3) . 3_666
S1 Mn6 N8 N8 -9(28) . 3_666
S5 Mn6 N8 N8 130(3) . 3_666
S11 Mn6 N8 N8 -49(3) . 3_666
S7 Mn6 N8 N8 48(3) . 3_666
N12 Mn7 N9A C1A -161(5) . .
N13A Mn7 N9A C1A 38(10) . .
N10B Mn7 N9A C1A -45(5) . .
N10A Mn7 N9A C1A -10(5) . .
N14A Mn7 N9A C1A 88(5) . .
N11A Mn7 N9A C1A -91(5) . .
N13B Mn7 N9A C1A 28(6) . .
N11B Mn7 N9A C1A -105(5) . .
N14B Mn7 N9A C1A 124(5) . .
N9B Mn7 N9A C1A 72(5) . .
N12 Mn7 N9B C1B -112(4) . .
N13A Mn7 N9B C1B 111(4) . .
N10B Mn7 N9B C1B -13(4) . .
N10A Mn7 N9B C1B 24(4) . .
N14A Mn7 N9B C1B 143(5) . .
N11A Mn7 N9B C1B -30(6) . .
N13B Mn7 N9B C1B 90(4) . .
N11B Mn7 N9B C1B -31(21) . .
N14B Mn7 N9B C1B 162(4) . .
N9A Mn7 N9B C1B -59(4) . .
N12 Mn7 N10A C2A 28(6) . .
N13A Mn7 N10A C2A 175(4) . .
N10B Mn7 N10A C2A 32(4) . .
N14A Mn7 N10A C2A -109(4) . .
N11A Mn7 N10A C2A 83(5) . .
N13B Mn7 N10A C2A -168(5) . .
N11B Mn7 N10A C2A 109(4) . .
N14B Mn7 N10A C2A -140(4) . .
N9B Mn7 N10A C2A -66(4) . .
N9A Mn7 N10A C2A -17(4) . .
N12 Mn7 N10B C2B 95(5) . .
N13A Mn7 N10B C2B -128(4) . .
N10A Mn7 N10B C2B -82(5) . .
N14A Mn7 N10B C2B -31(5) . .
N11A Mn7 N10B C2B 159(5) . .
N13B Mn7 N10B C2B -101(5) . .
N11B Mn7 N10B C2B 170(5) . .
N14B Mn7 N10B C2B -42(15) . .
N9B Mn7 N10B C2B -8(5) . .
N9A Mn7 N10B C2B 33(4) . .
N12 Mn7 N11A C3 -34(4) . .
N13A Mn7 N11A C3 85(5) . .
N10B Mn7 N11A C3 -147(6) . .
N10A Mn7 N11A C3 -179(5) . .
N14A Mn7 N11A C3 78(11) . .
N13B Mn7 N11A C3 115(4) . .
N11B Mn7 N11A C3 52(3) . .
N14B Mn7 N11A C3 37(6) . .
N9B Mn7 N11A C3 -128(4) . .
N9A Mn7 N11A C3 -107(5) . .
N12 Mn7 N11B C3 32(3) . .
N13A Mn7 N11B C3 165(5) . .
N10B Mn7 N11B C3 -69(4) . .
N10A Mn7 N11B C3 -105(4) . .
N14A Mn7 N11B C3 136(3) . .
N11A Mn7 N11B C3 -52(3) . .
N13B Mn7 N11B C3 -173(4) . .
N14B Mn7 N11B C3 116(4) . .
N9B Mn7 N11B C3 -51(21) . .
N9A Mn7 N11B C3 -26(5) . .
N13A Mn7 N12 C4 -53(3) . .
N10B Mn7 N12 C4 86(3) . .
N10A Mn7 N12 C4 88(4) . .
N14A Mn7 N12 C4 -137(3) . .
N11A Mn7 N12 C4 31(3) . .
N13B Mn7 N12 C4 -60(4) . .
N11B Mn7 N12 C4 -4(3) . .
N14B Mn7 N12 C4 -100(3) . .
N9B Mn7 N12 C4 170(3) . .
N9A Mn7 N12 C4 133(3) . .
N12 Mn7 N13A C5 -120(4) . .
N10B Mn7 N13A C5 110(4) . .
N10A Mn7 N13A C5 85(4) . .
N14A Mn7 N13A C5 -14(4) . .
N11A Mn7 N13A C5 168(4) . .
N13B Mn7 N13A C5 53(3) . .
N11B Mn7 N13A C5 -173(5) . .
N14B Mn7 N13A C5 -59(4) . .
N9B Mn7 N13A C5 11(5) . .
N9A Mn7 N13A C5 39(10) . .
N12 Mn7 N13B C5 -40(5) . .
N13A Mn7 N13B C5 -52(3) . .
N10B Mn7 N13B C5 174(3) . .
N10A Mn7 N13B C5 162(4) . .
N14A Mn7 N13B C5 50(3) . .
N11A Mn7 N13B C5 -122(4) . .
N11B Mn7 N13B C5 -92(4) . .
N14B Mn7 N13B C5 2(3) . .
N9B Mn7 N13B C5 92(4) . .
N9A Mn7 N13B C5 123(3) . .
N12 Mn7 N14A C6 98(3) . .
N13A Mn7 N14A C6 -17(3) . .
N10B Mn7 N14A C6 -139(3) . .
N10A Mn7 N14A C6 -111(4) . .
N11A Mn7 N14A C6 -10(12) . .
N13B Mn7 N14A C6 -50(3) . .
N11B Mn7 N14A C6 10(5) . .
N14B Mn7 N14A C6 38(3) . .
N9B Mn7 N14A C6 -169(5) . .
N9A Mn7 N14A C6 175(3) . .
N12 Mn7 N14B C6 -165(3) . .
N13A Mn7 N14B C6 66(3) . .
N10B Mn7 N14B C6 -27(15) . .
N10A Mn7 N14B C6 8(5) . .
N14A Mn7 N14B C6 -39(3) . .
N11A Mn7 N14B C6 130(3) . .
N13B Mn7 N14B C6 35(3) . .
N11B Mn7 N14B C6 122(3) . .
N9B Mn7 N14B C6 -59(3) . .
N9A Mn7 N14B C6 -95(4) . .
Mn7 N9A C1A C2A 33(7) . .
Mn7 N9B C1B C2B 38(8) . .
Mn7 N10A C2A C1A 42(7) . .
N9A C1A C2A N10A -48(7) . .
Mn7 N10B C2B C1B 27(7) . .
N9B C1B C2B N10B -47(9) . .
Mn7 N11A C3 N11B -58(3) . .
Mn7 N11A C3 C4 33(6) . .
Mn7 N11B C3 N11A 57(3) . .
Mn7 N11B C3 C4 -51(4) . .
Mn7 N12 C4 C3 -23(5) . .
N11A C3 C4 N12 -7(6) . .
N11B C3 C4 N12 48(5) . .
Mn7 N13A C5 N13B -58(3) . .
Mn7 N13A C5 C6 40(4) . .
Mn7 N13B C5 N13A 56(3) . .
Mn7 N13B C5 C6 -38(4) . .
Mn7 N14B C6 N14A 45(3) . .
Mn7 N14B C6 C5 -66(3) . .
Mn7 N14A C6 N14B -45(3) . .
Mn7 N14A C6 C5 48(4) . .
N13A C5 C6 N14B 16(4) . .
N13B C5 C6 N14B 66(3) . .
N13A C5 C6 N14A -57(4) . .
N13B C5 C6 N14A -7(5) . .
