# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

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

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1856282'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H40 As4 Mn7 N14 S13'
_chemical_formula_sum            'C6 H40 As4 Mn7 N14 S13'
_chemical_formula_weight         1409.56

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.378(2)
_cell_length_b                   27.244(5)
_cell_length_c                   17.662(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.57(2)
_cell_angle_gamma                90.00
_cell_volume                     4299.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13180
_cell_measurement_theta_min      2.9908
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Orang-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2795
_exptl_absorpt_correction_T_max  0.3950
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21029
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7861
_reflns_number_gt                6887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0860P)²+192.6469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     376
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
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_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
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) . . . . ?

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

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.280
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1856287'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As2 H24 Mn3 N8 S8'
_chemical_formula_sum            'As2 H24 Mn3 N8 S8'
_chemical_formula_weight         707.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   6.6881(13)
_cell_length_b                   7.9869(16)
_cell_length_c                   10.966(2)
_cell_angle_alpha                78.68(3)
_cell_angle_beta                 83.53(3)
_cell_angle_gamma                77.92(3)
_cell_volume                     560.09(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3104
_cell_measurement_theta_min      3.1237
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             349
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1753
_exptl_absorpt_correction_T_max  0.4146
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4629
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2030
_reflns_number_gt                1950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+0.5550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2030
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.27124(5) 0.34611(4) 0.32447(3) 0.01871(11) Uani 1 1 d . . .
Mn1 Mn 0.23116(8) 0.57228(7) 0.56280(5) 0.02716(15) Uani 1 1 d . . .
Mn2 Mn 0.0000 1.0000 0.0000 0.02651(19) Uani 1 2 d S . .
S1 S 0.17390(13) 0.28460(11) 0.52236(8) 0.0223(2) Uani 1 1 d . . .
S2 S 0.43244(14) 0.55905(12) 0.31807(9) 0.0268(2) Uani 1 1 d . . .
S3 S -0.01041(13) 0.43670(13) 0.23117(8) 0.0266(2) Uani 1 1 d . . .
S4 S 0.45385(14) 0.12864(13) 0.25410(9) 0.0307(2) Uani 1 1 d . . .
N1 N 0.2717(5) 0.8395(4) 0.5145(3) 0.0304(7) Uani 1 1 d . . .
H1A H 0.3678 0.8493 0.4518 0.046 Uiso 1 1 calc R . .
H1B H 0.3100 0.8713 0.5803 0.046 Uiso 1 1 calc R . .
H1C H 0.1540 0.9078 0.4915 0.046 Uiso 1 1 calc R . .
N2 N 0.2243(5) 0.7394(4) 0.0000(3) 0.0406(8) Uani 1 1 d . . .
H2A H 0.2841 0.7080 0.0717 0.061 Uiso 1 1 calc R . .
H2B H 0.3195 0.7509 -0.0630 0.061 Uiso 1 1 calc R . .
H2C H 0.1562 0.6584 -0.0086 0.061 Uiso 1 1 calc R . .
N3 N 0.0191(5) 0.9695(5) 0.2073(3) 0.0399(8) Uani 1 1 d . . .
H3A H 0.0757 0.8602 0.2375 0.060 Uiso 1 1 calc R . .
H3B H -0.1063 0.9953 0.2440 0.060 Uiso 1 1 calc R . .
H3C H 0.0955 1.0411 0.2222 0.060 Uiso 1 1 calc R . .
N4 N 0.2582(5) 1.1598(5) -0.0435(3) 0.0393(8) Uani 1 1 d . . .
H4A H 0.3036 1.1696 0.0276 0.059 Uiso 1 1 calc R . .
H4B H 0.2097 1.2652 -0.0853 0.059 Uiso 1 1 calc R . .
H4C H 0.3608 1.1061 -0.0894 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S4 2.1283(12) . ?
As1 S3 2.1661(11) . ?
As1 S2 2.1825(11) . ?
As1 S1 2.1843(11) . ?
Mn1 N1 2.162(3) . ?
Mn1 S1 2.5356(11) . ?
Mn1 S3 2.5531(13) 2_566 ?
Mn1 S2 2.6468(14) 2_666 ?
Mn1 S2 2.8746(14) . ?
Mn1 S1 2.8936(14) 2_566 ?
Mn2 N3 2.253(3) 2_575 ?
Mn2 N3 2.253(3) . ?
Mn2 N2 2.297(3) . ?
Mn2 N2 2.297(3) 2_575 ?
Mn2 N4 2.310(3) 2_575 ?
Mn2 N4 2.310(3) . ?
S1 Mn1 2.8936(14) 2_566 ?
S2 Mn1 2.6468(14) 2_666 ?
S3 Mn1 2.5531(13) 2_566 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?

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 As1 S3 110.78(5) . . ?
S4 As1 S2 113.84(4) . . ?
S3 As1 S2 111.03(4) . . ?
S4 As1 S1 112.99(5) . . ?
S3 As1 S1 105.11(4) . . ?
S2 As1 S1 102.51(5) . . ?
N1 Mn1 S1 156.09(9) . . ?
N1 Mn1 S3 103.65(10) . 2_566 ?
S1 Mn1 S3 95.25(4) . 2_566 ?
N1 Mn1 S2 98.16(9) . 2_666 ?
S1 Mn1 S2 95.95(4) . 2_666 ?
S3 Mn1 S2 91.13(4) 2_566 2_666 ?
N1 Mn1 S2 81.85(9) . . ?
S1 Mn1 S2 77.75(4) . . ?
S3 Mn1 S2 171.10(3) 2_566 . ?
S2 Mn1 S2 95.04(4) 2_666 . ?
N1 Mn1 S1 83.79(9) . 2_566 ?
S1 Mn1 S1 85.83(4) . 2_566 ?
S3 Mn1 S1 78.44(4) 2_566 2_566 ?
S2 Mn1 S1 169.54(4) 2_666 2_566 ?
S2 Mn1 S1 95.41(4) . 2_566 ?
N3 Mn2 N3 180.000(1) 2_575 . ?
N3 Mn2 N2 90.25(13) 2_575 . ?
N3 Mn2 N2 89.75(14) . . ?
N3 Mn2 N2 89.75(14) 2_575 2_575 ?
N3 Mn2 N2 90.25(14) . 2_575 ?
N2 Mn2 N2 180.0 . 2_575 ?
N3 Mn2 N4 92.19(13) 2_575 2_575 ?
N3 Mn2 N4 87.81(13) . 2_575 ?
N2 Mn2 N4 86.72(13) . 2_575 ?
N2 Mn2 N4 93.28(13) 2_575 2_575 ?
N3 Mn2 N4 87.81(13) 2_575 . ?
N3 Mn2 N4 92.19(13) . . ?
N2 Mn2 N4 93.28(13) . . ?
N2 Mn2 N4 86.72(13) 2_575 . ?
N4 Mn2 N4 180.000(1) 2_575 . ?
As1 S1 Mn1 92.37(4) . . ?
As1 S1 Mn1 83.47(4) . 2_566 ?
Mn1 S1 Mn1 94.17(4) . 2_566 ?
As1 S2 Mn1 107.17(4) . 2_666 ?
As1 S2 Mn1 83.74(4) . . ?
Mn1 S2 Mn1 84.96(4) 2_666 . ?
As1 S3 Mn1 92.57(4) . 2_566 ?
Mn1 N1 H1A 109.5 . . ?
Mn1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Mn1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Mn2 N2 H2A 109.5 . . ?
Mn2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Mn2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Mn2 N3 H3A 109.5 . . ?
Mn2 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Mn2 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Mn2 N4 H4A 109.5 . . ?
Mn2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Mn2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?

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
S4 As1 S1 Mn1 139.98(4) . . . . ?
S3 As1 S1 Mn1 -99.10(5) . . . . ?
S2 As1 S1 Mn1 17.04(4) . . . . ?
S4 As1 S1 Mn1 -126.09(4) . . . 2_566 ?
S3 As1 S1 Mn1 -5.17(4) . . . 2_566 ?
S2 As1 S1 Mn1 110.97(4) . . . 2_566 ?
N1 Mn1 S1 As1 19.2(2) . . . . ?
S3 Mn1 S1 As1 161.58(3) 2_566 . . . ?
S2 Mn1 S1 As1 -106.73(4) 2_666 . . . ?
S2 Mn1 S1 As1 -12.84(3) . . . . ?
S1 Mn1 S1 As1 83.62(4) 2_566 . . . ?
N1 Mn1 S1 Mn1 -64.4(2) . . . 2_566 ?
S3 Mn1 S1 Mn1 77.96(4) 2_566 . . 2_566 ?
S2 Mn1 S1 Mn1 169.65(4) 2_666 . . 2_566 ?
S2 Mn1 S1 Mn1 -96.47(4) . . . 2_566 ?
S1 Mn1 S1 Mn1 0.0 2_566 . . 2_566 ?
S4 As1 S2 Mn1 -54.69(6) . . . 2_666 ?
S3 As1 S2 Mn1 179.47(3) . . . 2_666 ?
S1 As1 S2 Mn1 67.68(5) . . . 2_666 ?
S4 As1 S2 Mn1 -137.43(4) . . . . ?
S3 As1 S2 Mn1 96.73(4) . . . . ?
S1 As1 S2 Mn1 -15.06(4) . . . . ?
N1 Mn1 S2 As1 -154.52(9) . . . . ?
S1 Mn1 S2 As1 12.92(3) . . . . ?
S3 Mn1 S2 As1 -25.7(2) 2_566 . . . ?
S2 Mn1 S2 As1 107.93(4) 2_666 . . . ?
S1 Mn1 S2 As1 -71.61(4) 2_566 . . . ?
N1 Mn1 S2 Mn1 97.55(9) . . . 2_666 ?
S1 Mn1 S2 Mn1 -95.01(4) . . . 2_666 ?
S3 Mn1 S2 Mn1 -133.7(2) 2_566 . . 2_666 ?
S2 Mn1 S2 Mn1 0.0 2_666 . . 2_666 ?
S1 Mn1 S2 Mn1 -179.54(3) 2_566 . . 2_666 ?
S4 As1 S3 Mn1 128.18(4) . . . 2_566 ?
S2 As1 S3 Mn1 -104.29(5) . . . 2_566 ?
S1 As1 S3 Mn1 5.83(4) . . . 2_566 ?

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
N4 H4C S4 0.89 2.86 3.685(4) 155.3 2_665
N4 H4B S3 0.89 2.77 3.647(4) 169.6 2_575
N4 H4A S4 0.89 2.72 3.596(4) 168.5 1_565
N3 H3C S4 0.89 2.71 3.531(4) 154.1 1_565
N3 H3B S4 0.89 2.91 3.739(4) 155.9 1_465
N2 H2C S3 0.89 3.01 3.676(4) 133.1 2_565
N2 H2B S4 0.89 2.59 3.458(4) 164.5 2_665
N2 H2A S2 0.89 2.92 3.803(4) 169.7 .
N1 H1C S1 0.89 2.96 3.420(3) 113.8 2_566
N1 H1B S4 0.89 2.54 3.372(3) 156.5 2_666
N1 H1A S2 0.89 2.91 3.343(3) 111.5 .
N1 H1A S4 0.89 2.89 3.574(3) 134.6 1_565

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1856286'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As2 H24 Mn3 N12 S8'
_chemical_formula_sum            'As2 H24 Mn3 N12 S8'
_chemical_formula_weight         763.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n '
_symmetry_space_group_name_Hall  '-P 2yac '
_symmetry_Int_Tables_number      13

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

_cell_length_a                   11.798(2)
_cell_length_b                   8.3683(17)
_cell_length_c                   12.313(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.66(3)
_cell_angle_gamma                90.00
_cell_volume                     1121.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4282
_cell_measurement_theta_min      3.0222
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2235
_exptl_absorpt_correction_T_max  0.2967
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10476
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2041
_reflns_number_gt                1950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0203P)²+1.2638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2041
_refine_ls_number_parameters     116
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.2500 1.10216(5) 0.7500 0.01664(14) Uani 1 2 d S . .
As2 As 0.2500 0.57426(5) 1.2500 0.01610(13) Uani 1 2 d S . .
Mn1 Mn 0.12592(4) 0.83429(6) 0.96473(4) 0.02105(15) Uani 1 1 d . . .
Mn2 Mn 0.2500 0.70412(8) 0.7500 0.02124(18) Uani 1 2 d S . .
S1 S 0.10532(7) 0.93925(9) 0.75380(7) 0.0202(2) Uani 1 1 d . . .
S2 S 0.32246(8) 1.24102(11) 0.90662(8) 0.0260(2) Uani 1 1 d . . .
S3 S 0.09774(8) 0.72749(10) 1.14890(8) 0.0249(2) Uani 1 1 d . . .
S4 S 0.31035(8) 0.42267(10) 1.14187(7) 0.0222(2) Uani 1 1 d . . .
N1 N 0.1045(3) 0.5802(3) 0.8935(2) 0.0220(6) Uani 1 1 d D . .
H1A H 0.1591 0.5194 0.9498 0.026 Uiso 1 1 calc R . .
H1B H 0.0294 0.5465 0.8860 0.026 Uiso 1 1 calc R . .
N2 N 0.1178(3) 0.5427(3) 0.7836(2) 0.0236(6) Uani 1 1 d D . .
H2A H 0.0440 0.5509 0.7238 0.028 Uiso 1 1 calc R . .
H2B H 0.1436 0.4411 0.7861 0.028 Uiso 1 1 calc R . .
N3 N 0.3347(3) 0.8226(4) 1.0177(2) 0.0275(7) Uani 1 1 d D . .
H3A H 0.3620 0.9173 1.0029 0.033 Uiso 1 1 calc R . .
H3B H 0.3714 0.8033 1.0955 0.033 Uiso 1 1 calc R . .
N4 N 0.3666(3) 0.6971(3) 0.9528(2) 0.0255(6) Uani 1 1 d D . .
H4A H 0.3560 0.6016 0.9812 0.031 Uiso 1 1 calc R . .
H4B H 0.4466 0.7063 0.9650 0.031 Uiso 1 1 calc R . .
N5 N -0.0851(2) 0.8738(3) 0.8842(2) 0.0211(6) Uani 1 1 d . . .
H5A H -0.1010 0.9535 0.8313 0.025 Uiso 1 1 calc R . .
H5B H -0.1200 0.7847 0.8443 0.025 Uiso 1 1 calc R . .
N6 N -0.1462(3) 0.9114(3) 0.9632(3) 0.0230(6) Uani 1 1 d . . .
H6A H -0.1178 0.8439 1.0247 0.028 Uiso 1 1 calc R . .
H6B H -0.2268 0.8912 0.9251 0.028 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S2 2.1283(10) . ?
As1 S2 2.1283(10) 2_556 ?
As1 S1 2.1991(9) . ?
As1 S1 2.1991(9) 2_556 ?
As2 S4 2.1491(9) . ?
As2 S4 2.1491(9) 2_557 ?
As2 S3 2.1675(10) 2_557 ?
As2 S3 2.1675(10) . ?
Mn1 N1 2.277(3) . ?
Mn1 N6 2.283(3) 3_577 ?
Mn1 N3 2.294(3) . ?
Mn1 N5 2.321(3) . ?
Mn1 S3 2.5753(11) . ?
Mn1 S1 2.6625(11) . ?
Mn2 N2 2.220(3) . ?
Mn2 N2 2.220(3) 2_556 ?
Mn2 N4 2.342(3) 2_556 ?
Mn2 N4 2.342(3) . ?
Mn2 S1 2.6171(10) 2_556 ?
Mn2 S1 2.6171(10) . ?
N1 N2 1.455(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 N4 1.455(4) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 N6 1.451(4) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 Mn1 2.283(3) 3_577 ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?

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
S2 As1 S2 113.81(6) . 2_556 ?
S2 As1 S1 111.30(4) . . ?
S2 As1 S1 108.28(4) 2_556 . ?
S2 As1 S1 108.28(4) . 2_556 ?
S2 As1 S1 111.30(4) 2_556 2_556 ?
S1 As1 S1 103.38(5) . 2_556 ?
S4 As2 S4 107.65(5) . 2_557 ?
S4 As2 S3 107.81(4) . 2_557 ?
S4 As2 S3 113.11(4) 2_557 2_557 ?
S4 As2 S3 113.11(4) . . ?
S4 As2 S3 107.81(4) 2_557 . ?
S3 As2 S3 107.46(6) 2_557 . ?
N1 Mn1 N6 179.49(10) . 3_577 ?
N1 Mn1 N3 91.02(11) . . ?
N6 Mn1 N3 89.36(11) 3_577 . ?
N1 Mn1 N5 91.52(10) . . ?
N6 Mn1 N5 88.16(10) 3_577 . ?
N3 Mn1 N5 170.00(10) . . ?
N1 Mn1 S3 88.96(7) . . ?
N6 Mn1 S3 90.62(7) 3_577 . ?
N3 Mn1 S3 102.91(8) . . ?
N5 Mn1 S3 86.81(8) . . ?
N1 Mn1 S1 88.73(7) . . ?
N6 Mn1 S1 91.62(8) 3_577 . ?
N3 Mn1 S1 88.63(8) . . ?
N5 Mn1 S1 81.76(8) . . ?
S3 Mn1 S1 168.27(3) . . ?
N2 Mn2 N2 105.05(15) . 2_556 ?
N2 Mn2 N4 90.99(10) . 2_556 ?
N2 Mn2 N4 87.27(10) 2_556 2_556 ?
N2 Mn2 N4 87.27(10) . . ?
N2 Mn2 N4 90.99(10) 2_556 . ?
N4 Mn2 N4 177.14(14) 2_556 . ?
N2 Mn2 S1 166.15(7) . 2_556 ?
N2 Mn2 S1 86.79(8) 2_556 2_556 ?
N4 Mn2 S1 96.84(7) 2_556 2_556 ?
N4 Mn2 S1 85.33(8) . 2_556 ?
N2 Mn2 S1 86.79(8) . . ?
N2 Mn2 S1 166.15(7) 2_556 . ?
N4 Mn2 S1 85.33(8) 2_556 . ?
N4 Mn2 S1 96.84(7) . . ?
S1 Mn2 S1 82.50(4) 2_556 . ?
As1 S1 Mn2 87.06(3) . . ?
As1 S1 Mn1 116.45(4) . . ?
Mn2 S1 Mn1 87.39(3) . . ?
As2 S3 Mn1 110.57(4) . . ?
N2 N1 Mn1 121.54(18) . . ?
N2 N1 H1A 106.9 . . ?
Mn1 N1 H1A 106.9 . . ?
N2 N1 H1B 106.9 . . ?
Mn1 N1 H1B 106.9 . . ?
H1A N1 H1B 106.7 . . ?
N1 N2 Mn2 112.21(18) . . ?
N1 N2 H2A 109.2 . . ?
Mn2 N2 H2A 109.2 . . ?
N1 N2 H2B 109.2 . . ?
Mn2 N2 H2B 109.2 . . ?
H2A N2 H2B 107.9 . . ?
N4 N3 Mn1 110.56(19) . . ?
N4 N3 H3A 109.5 . . ?
Mn1 N3 H3A 109.5 . . ?
N4 N3 H3B 109.5 . . ?
Mn1 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
N3 N4 Mn2 113.45(19) . . ?
N3 N4 H4A 108.9 . . ?
Mn2 N4 H4A 108.9 . . ?
N3 N4 H4B 108.9 . . ?
Mn2 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
N6 N5 Mn1 118.21(19) . . ?
N6 N5 H5A 107.8 . . ?
Mn1 N5 H5A 107.8 . . ?
N6 N5 H5B 107.8 . . ?
Mn1 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
N5 N6 Mn1 117.28(18) . 3_577 ?
N5 N6 H6A 108.0 . . ?
Mn1 N6 H6A 108.0 3_577 . ?
N5 N6 H6B 108.0 . . ?
Mn1 N6 H6B 108.0 3_577 . ?
H6A N6 H6B 107.2 . . ?

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
S2 As1 S1 Mn2 -116.03(4) . . . . ?
S2 As1 S1 Mn2 118.15(3) 2_556 . . . ?
S1 As1 S1 Mn2 0.0 2_556 . . . ?
S2 As1 S1 Mn1 -30.42(5) . . . . ?
S2 As1 S1 Mn1 -156.24(4) 2_556 . . . ?
S1 As1 S1 Mn1 85.61(4) 2_556 . . . ?
N2 Mn2 S1 As1 171.20(7) . . . . ?
N2 Mn2 S1 As1 -39.6(3) 2_556 . . . ?
N4 Mn2 S1 As1 -97.54(7) 2_556 . . . ?
N4 Mn2 S1 As1 84.34(8) . . . . ?
S1 Mn2 S1 As1 0.0 2_556 . . . ?
N2 Mn2 S1 Mn1 54.54(8) . . . . ?
N2 Mn2 S1 Mn1 -156.3(3) 2_556 . . . ?
N4 Mn2 S1 Mn1 145.80(7) 2_556 . . . ?
N4 Mn2 S1 Mn1 -32.32(7) . . . . ?
S1 Mn2 S1 Mn1 -116.66(4) 2_556 . . . ?
N1 Mn1 S1 As1 -128.14(8) . . . . ?
N6 Mn1 S1 As1 52.23(8) 3_577 . . . ?
N3 Mn1 S1 As1 -37.09(8) . . . . ?
N5 Mn1 S1 As1 140.14(8) . . . . ?
S3 Mn1 S1 As1 153.18(15) . . . . ?
N1 Mn1 S1 Mn2 -42.73(8) . . . . ?
N6 Mn1 S1 Mn2 137.64(7) 3_577 . . . ?
N3 Mn1 S1 Mn2 48.32(8) . . . . ?
N5 Mn1 S1 Mn2 -134.45(7) . . . . ?
S3 Mn1 S1 Mn2 -121.42(16) . . . . ?
S4 As2 S3 Mn1 -39.49(5) . . . . ?
S4 As2 S3 Mn1 -158.40(4) 2_557 . . . ?
S3 As2 S3 Mn1 79.38(4) 2_557 . . . ?
N1 Mn1 S3 As2 66.02(8) . . . . ?
N6 Mn1 S3 As2 -114.28(8) 3_577 . . . ?
N3 Mn1 S3 As2 -24.79(9) . . . . ?
N5 Mn1 S3 As2 157.60(8) . . . . ?
S1 Mn1 S3 As2 144.67(15) . . . . ?
N6 Mn1 N1 N2 148(13) 3_577 . . . ?
N3 Mn1 N1 N2 -73.5(2) . . . . ?
N5 Mn1 N1 N2 96.9(2) . . . . ?
S3 Mn1 N1 N2 -176.4(2) . . . . ?
S1 Mn1 N1 N2 15.1(2) . . . . ?
Mn1 N1 N2 Mn2 31.0(3) . . . . ?
N2 Mn2 N2 N1 127.3(2) 2_556 . . . ?
N4 Mn2 N2 N1 -145.3(2) 2_556 . . . ?
N4 Mn2 N2 N1 37.0(2) . . . . ?
S1 Mn2 N2 N1 -20.7(5) 2_556 . . . ?
S1 Mn2 N2 N1 -60.01(19) . . . . ?
N1 Mn1 N3 N4 20.3(2) . . . . ?
N6 Mn1 N3 N4 -160.1(2) 3_577 . . . ?
N5 Mn1 N3 N4 -84.4(6) . . . . ?
S3 Mn1 N3 N4 109.43(19) . . . . ?
S1 Mn1 N3 N4 -68.4(2) . . . . ?
Mn1 N3 N4 Mn2 48.5(2) . . . . ?
N2 Mn2 N4 N3 -90.4(2) . . . . ?
N2 Mn2 N4 N3 164.6(2) 2_556 . . . ?
N4 Mn2 N4 N3 -142.9(2) 2_556 . . . ?
S1 Mn2 N4 N3 77.9(2) 2_556 . . . ?
S1 Mn2 N4 N3 -4.0(2) . . . . ?
N1 Mn1 N5 N6 119.8(2) . . . . ?
N6 Mn1 N5 N6 -59.8(2) 3_577 . . . ?
N3 Mn1 N5 N6 -135.5(5) . . . . ?
S3 Mn1 N5 N6 30.9(2) . . . . ?
S1 Mn1 N5 N6 -151.7(2) . . . . ?
Mn1 N5 N6 Mn1 76.4(2) . . . 3_577 ?

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
N6 H6B S4 0.90 2.82 3.363(3) 120.5 3_567
N6 H6A S3 0.90 2.60 3.288(3) 133.8 .
N5 H5B S4 0.90 2.90 3.558(3) 131.8 3_567
N5 H5B S4 0.90 2.88 3.707(3) 152.6 4_565
N5 H5A S3 0.90 2.68 3.358(3) 132.9 3_577
N4 H4B S2 0.90 2.61 3.439(3) 154.1 3_677
N4 H4A S4 0.90 2.70 3.511(3) 151.0 .
N3 H3A S2 0.90 2.92 3.741(3) 152.2 .
N2 H2B S2 0.90 2.65 3.418(3) 143.2 1_545
N2 H2A S4 0.90 2.55 3.378(3) 152.3 4_565
N1 H1B S3 0.90 2.68 3.410(3) 138.8 3_567
N1 H1A S4 0.90 2.49 3.356(3) 162.7 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1856285'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As2 H24 Mn3 N12 S6'
_chemical_formula_sum            'As2 H24 Mn3 N12 S6'
_chemical_formula_weight         699.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   9.3253(19)
_cell_length_b                   9.5222(19)
_cell_length_c                   11.863(2)
_cell_angle_alpha                96.39(3)
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                97.79(3)
_cell_volume                     1036.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2927
_cell_measurement_theta_min      3.2542
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2136
_exptl_absorpt_correction_T_max  0.4014
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9044
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3780
_reflns_number_gt                3390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3780
_refine_ls_number_parameters     211
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.31526(9) 0.72300(9) 1.03119(7) 0.0319(3) Uani 1 1 d . . .
As2 As 0.16792(8) 1.29193(8) 0.48374(7) 0.0265(2) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.5000 1.0000 0.0272(4) Uani 1 2 d SD . .
Mn2 Mn 0.11026(12) 0.82893(12) 0.82293(10) 0.0244(3) Uani 1 1 d . . .
Mn3 Mn 0.37190(12) 1.16392(12) 0.67337(10) 0.0242(3) Uani 1 1 d D . .
Mn4 Mn 0.5000 1.5000 0.5000 0.0269(4) Uani 1 2 d S . .
S1 S 0.2747(2) 0.4895(2) 1.0388(2) 0.0393(6) Uani 1 1 d . . .
S2 S 0.0848(2) 0.7740(2) 1.03021(17) 0.0283(5) Uani 1 1 d D . .
S3 S 0.3671(2) 0.7553(2) 0.85144(19) 0.0317(5) Uani 1 1 d . . .
S4 S 0.1011(2) 1.2013(2) 0.64398(18) 0.0276(5) Uani 1 1 d . . .
S5 S 0.3939(2) 1.2268(2) 0.46743(17) 0.0263(5) Uani 1 1 d D . .
S6 S 0.2304(2) 1.5245(2) 0.53035(19) 0.0320(5) Uani 1 1 d . . .
N1 N 0.0641(7) 0.5037(6) 0.8188(5) 0.0288(16) Uani 1 1 d . . .
H1A H 0.1613 0.5230 0.8182 0.035 Uiso 1 1 calc RD . .
H1B H 0.0396 0.4151 0.7831 0.035 Uiso 1 1 calc R . .
N2 N 0.0065(7) 0.5999(6) 0.7533(6) 0.0289(16) Uani 1 1 d . . .
H2A H -0.0903 0.5912 0.7591 0.035 Uiso 1 1 calc R . .
H2B H 0.0275 0.5811 0.6798 0.035 Uiso 1 1 calc R . .
N3 N 0.1918(6) 1.0642(6) 0.8805(5) 0.0243(15) Uani 1 1 d D . .
H3A H 0.1355 1.1177 0.8467 0.029 Uiso 1 1 calc R . .
H3B H 0.1795 1.0802 0.9558 0.029 Uiso 1 1 calc R . .
N4 N 0.3416(6) 1.1133(6) 0.8577(5) 0.0278(16) Uani 1 1 d D . .
H4A H 0.3963 1.0457 0.8712 0.033 Uiso 1 1 calc R . .
H4B H 0.3727 1.1922 0.9053 0.033 Uiso 1 1 calc R . .
N5 N 0.1622(6) 0.8665(6) 0.6407(5) 0.0242(15) Uani 1 1 d D . .
H5A H 0.1409 0.7832 0.5960 0.029 Uiso 1 1 calc R . .
H5B H 0.1047 0.9273 0.6180 0.029 Uiso 1 1 calc R . .
N6 N 0.3113(6) 0.9234(6) 0.6245(5) 0.0237(15) Uani 1 1 d D . .
H6A H 0.3314 0.9031 0.5509 0.028 Uiso 1 1 calc R . .
H6B H 0.3683 0.8778 0.6653 0.028 Uiso 1 1 calc R . .
N7 N -0.1161(6) 0.9029(7) 0.8025(6) 0.0294(16) Uani 1 1 d D . .
H7A H -0.1056 0.9981 0.8206 0.035 Uiso 1 1 calc R . .
H7B H -0.1430 0.8852 0.7286 0.035 Uiso 1 1 calc R . .
N8 N -0.2330(7) 0.8411(7) 0.8670(6) 0.0346(17) Uani 1 1 d D . .
H8A H -0.2254 0.7494 0.8700 0.042 Uiso 1 1 d R . .
H8B H -0.3169 0.8485 0.8331 0.042 Uiso 1 1 d R . .
N9 N 0.4184(7) 1.3998(6) 0.7425(6) 0.0325(17) Uani 1 1 d D . .
H9A H 0.3343 1.4358 0.7387 0.039 Uiso 1 1 calc RD . .
H9B H 0.4421 1.4036 0.8166 0.039 Uiso 1 1 calc R . .
N10 N 0.5264(7) 1.4962(6) 0.6941(6) 0.0301(17) Uani 1 1 d D . .
H10A H 0.6142 1.4721 0.7089 0.036 Uiso 1 1 calc R . .
H10B H 0.5240 1.5849 0.7287 0.036 Uiso 1 1 calc R . .
N11 N 0.6065(6) 1.1127(7) 0.6877(5) 0.0286(16) Uani 1 1 d D . .
H11A H 0.6353 1.1315 0.7611 0.034 Uiso 1 1 calc R . .
H11B H 0.6045 1.0183 0.6685 0.034 Uiso 1 1 calc R . .
N12 N 0.7155(7) 1.1854(7) 0.6215(6) 0.0394(18) Uani 1 1 d D . .
H12A H 0.8016 1.1905 0.6561 0.047 Uiso 1 1 d R . .
H12B H 0.6954 1.2730 0.6158 0.047 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S1 2.216(2) . ?
As1 S3 2.237(2) . ?
As1 S2 2.266(2) . ?
As2 S6 2.218(2) . ?
As2 S4 2.234(2) . ?
As2 S5 2.281(2) . ?
Mn1 N1 2.240(6) 2_567 ?
Mn1 N1 2.240(6) . ?
Mn1 S2 2.605(2) . ?
Mn1 S2 2.605(2) 2_567 ?
Mn1 S1 2.615(2) 2_567 ?
Mn1 S1 2.615(2) . ?
Mn2 N5 2.277(6) . ?
Mn2 N3 2.291(6) . ?
Mn2 N2 2.320(6) . ?
Mn2 N7 2.333(6) . ?
Mn2 S2 2.577(2) . ?
Mn2 S3 2.614(2) . ?
Mn3 N9 2.286(6) . ?
Mn3 N6 2.291(6) . ?
Mn3 N4 2.303(6) . ?
Mn3 N11 2.313(6) . ?
Mn3 S5 2.583(2) . ?
Mn3 S4 2.622(2) . ?
Mn4 N10 2.318(7) . ?
Mn4 N10 2.318(7) 2_686 ?
Mn4 S6 2.582(2) 2_686 ?
Mn4 S6 2.582(2) . ?
Mn4 S5 2.639(2) 2_686 ?
Mn4 S5 2.639(2) . ?
N1 N2 1.419(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 N4 1.451(7) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 N6 1.446(7) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 N8 1.437(8) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 N10 1.437(7) . ?
N9 H9A 0.9000 . ?
N9 H9B 0.9000 . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 N12 1.441(8) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?

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
S1 As1 S3 106.85(10) . . ?
S1 As1 S2 100.29(8) . . ?
S3 As1 S2 98.39(8) . . ?
S6 As2 S4 106.31(9) . . ?
S6 As2 S5 98.67(8) . . ?
S4 As2 S5 99.98(8) . . ?
N1 Mn1 N1 180.000(2) 2_567 . ?
N1 Mn1 S2 92.15(17) 2_567 . ?
N1 Mn1 S2 87.85(17) . . ?
N1 Mn1 S2 87.85(17) 2_567 2_567 ?
N1 Mn1 S2 92.15(17) . 2_567 ?
S2 Mn1 S2 180.0 . 2_567 ?
N1 Mn1 S1 84.46(18) 2_567 2_567 ?
N1 Mn1 S1 95.54(18) . 2_567 ?
S2 Mn1 S1 97.53(7) . 2_567 ?
S2 Mn1 S1 82.47(7) 2_567 2_567 ?
N1 Mn1 S1 95.54(18) 2_567 . ?
N1 Mn1 S1 84.46(18) . . ?
S2 Mn1 S1 82.47(7) . . ?
S2 Mn1 S1 97.53(7) 2_567 . ?
S1 Mn1 S1 180.0 2_567 . ?
N5 Mn2 N3 89.6(2) . . ?
N5 Mn2 N2 87.6(2) . . ?
N3 Mn2 N2 173.4(2) . . ?
N5 Mn2 N7 90.6(2) . . ?
N3 Mn2 N7 85.7(2) . . ?
N2 Mn2 N7 88.3(2) . . ?
N5 Mn2 S2 172.26(15) . . ?
N3 Mn2 S2 91.33(17) . . ?
N2 Mn2 S2 92.18(17) . . ?
N7 Mn2 S2 97.10(17) . . ?
N5 Mn2 S3 90.21(15) . . ?
N3 Mn2 S3 92.17(16) . . ?
N2 Mn2 S3 93.85(17) . . ?
N7 Mn2 S3 177.71(18) . . ?
S2 Mn2 S3 82.09(8) . . ?
N9 Mn3 N6 173.0(2) . . ?
N9 Mn3 N4 87.9(2) . . ?
N6 Mn3 N4 85.6(2) . . ?
N9 Mn3 N11 97.2(2) . . ?
N6 Mn3 N11 85.1(2) . . ?
N4 Mn3 N11 88.0(2) . . ?
N9 Mn3 S5 90.98(17) . . ?
N6 Mn3 S5 95.41(17) . . ?
N4 Mn3 S5 177.07(16) . . ?
N11 Mn3 S5 94.88(17) . . ?
N9 Mn3 S4 87.66(18) . . ?
N6 Mn3 S4 90.25(15) . . ?
N4 Mn3 S4 93.98(16) . . ?
N11 Mn3 S4 174.83(17) . . ?
S5 Mn3 S4 83.26(8) . . ?
N10 Mn4 N10 180.000(1) . 2_686 ?
N10 Mn4 S6 91.76(16) . 2_686 ?
N10 Mn4 S6 88.24(16) 2_686 2_686 ?
N10 Mn4 S6 88.24(16) . . ?
N10 Mn4 S6 91.76(16) 2_686 . ?
S6 Mn4 S6 180.0 2_686 . ?
N10 Mn4 S5 87.50(16) . 2_686 ?
N10 Mn4 S5 92.50(16) 2_686 2_686 ?
S6 Mn4 S5 81.61(7) 2_686 2_686 ?
S6 Mn4 S5 98.39(7) . 2_686 ?
N10 Mn4 S5 92.50(16) . . ?
N10 Mn4 S5 87.50(16) 2_686 . ?
S6 Mn4 S5 98.39(7) 2_686 . ?
S6 Mn4 S5 81.61(7) . . ?
S5 Mn4 S5 180.000(1) 2_686 . ?
As1 S1 Mn1 88.25(8) . . ?
As1 S2 Mn2 89.87(7) . . ?
As1 S2 Mn1 87.44(7) . . ?
Mn2 S2 Mn1 100.68(8) . . ?
As1 S3 Mn2 89.60(8) . . ?
As2 S4 Mn3 87.27(7) . . ?
As2 S5 Mn3 87.27(7) . . ?
As2 S5 Mn4 88.21(7) . . ?
Mn3 S5 Mn4 101.60(8) . . ?
As2 S6 Mn4 91.04(7) . . ?
N2 N1 Mn1 118.7(4) . . ?
N2 N1 H1A 107.6 . . ?
Mn1 N1 H1A 107.6 . . ?
N2 N1 H1B 107.6 . . ?
Mn1 N1 H1B 107.6 . . ?
H1A N1 H1B 107.1 . . ?
N1 N2 Mn2 107.5(5) . . ?
N1 N2 H2A 110.2 . . ?
Mn2 N2 H2A 110.2 . . ?
N1 N2 H2B 110.2 . . ?
Mn2 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
N4 N3 Mn2 116.4(4) . . ?
N4 N3 H3A 108.2 . . ?
Mn2 N3 H3A 108.2 . . ?
N4 N3 H3B 108.2 . . ?
Mn2 N3 H3B 108.2 . . ?
H3A N3 H3B 107.3 . . ?
N3 N4 Mn3 112.3(4) . . ?
N3 N4 H4A 109.2 . . ?
Mn3 N4 H4A 109.2 . . ?
N3 N4 H4B 109.2 . . ?
Mn3 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
N6 N5 Mn2 114.2(4) . . ?
N6 N5 H5A 108.7 . . ?
Mn2 N5 H5A 108.7 . . ?
N6 N5 H5B 108.7 . . ?
Mn2 N5 H5B 108.7 . . ?
H5A N5 H5B 107.6 . . ?
N5 N6 Mn3 116.0(4) . . ?
N5 N6 H6A 108.3 . . ?
Mn3 N6 H6A 108.3 . . ?
N5 N6 H6B 108.3 . . ?
Mn3 N6 H6B 108.3 . . ?
H6A N6 H6B 107.4 . . ?
N8 N7 Mn2 118.0(5) . . ?
N8 N7 H7A 107.8 . . ?
Mn2 N7 H7A 107.8 . . ?
N8 N7 H7B 107.8 . . ?
Mn2 N7 H7B 107.8 . . ?
H7A N7 H7B 107.1 . . ?
N7 N8 H8A 109.0 . . ?
N7 N8 H8B 109.2 . . ?
H8A N8 H8B 109.5 . . ?
N10 N9 Mn3 121.6(4) . . ?
N10 N9 H9A 106.9 . . ?
Mn3 N9 H9A 106.9 . . ?
N10 N9 H9B 106.9 . . ?
Mn3 N9 H9B 106.9 . . ?
H9A N9 H9B 106.7 . . ?
N9 N10 Mn4 114.7(5) . . ?
N9 N10 H10A 108.6 . . ?
Mn4 N10 H10A 108.6 . . ?
N9 N10 H10B 108.6 . . ?
Mn4 N10 H10B 108.6 . . ?
H10A N10 H10B 107.6 . . ?
N12 N11 Mn3 118.2(5) . . ?
N12 N11 H11A 107.8 . . ?
Mn3 N11 H11A 107.8 . . ?
N12 N11 H11B 107.8 . . ?
Mn3 N11 H11B 107.8 . . ?
H11A N11 H11B 107.1 . . ?
N11 N12 H12A 109.2 . . ?
N11 N12 H12B 109.1 . . ?
H12A N12 H12B 109.5 . . ?

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
S3 As1 S1 Mn1 -91.98(9) . . . . ?
S2 As1 S1 Mn1 10.14(9) . . . . ?
N1 Mn1 S1 As1 -100.19(17) 2_567 . . . ?
N1 Mn1 S1 As1 79.81(17) . . . . ?
S2 Mn1 S1 As1 -8.74(7) . . . . ?
S2 Mn1 S1 As1 171.26(7) 2_567 . . . ?
S1 Mn1 S1 As1 177(100) 2_567 . . . ?
S1 As1 S2 Mn2 -110.88(9) . . . . ?
S3 As1 S2 Mn2 -1.94(8) . . . . ?
S1 As1 S2 Mn1 -10.18(9) . . . . ?
S3 As1 S2 Mn1 98.76(8) . . . . ?
N5 Mn2 S2 As1 6.8(12) . . . . ?
N3 Mn2 S2 As1 -90.35(15) . . . . ?
N2 Mn2 S2 As1 95.25(17) . . . . ?
N7 Mn2 S2 As1 -176.18(17) . . . . ?
S3 Mn2 S2 As1 1.66(7) . . . . ?
N5 Mn2 S2 Mn1 -80.6(12) . . . . ?
N3 Mn2 S2 Mn1 -177.72(15) . . . . ?
N2 Mn2 S2 Mn1 7.87(17) . . . . ?
N7 Mn2 S2 Mn1 96.44(17) . . . . ?
S3 Mn2 S2 Mn1 -85.72(8) . . . . ?
N1 Mn1 S2 As1 103.86(18) 2_567 . . . ?
N1 Mn1 S2 As1 -76.14(18) . . . . ?
S2 Mn1 S2 As1 32(100) 2_567 . . . ?
S1 Mn1 S2 As1 -171.45(7) 2_567 . . . ?
S1 Mn1 S2 As1 8.55(7) . . . . ?
N1 Mn1 S2 Mn2 -166.76(18) 2_567 . . . ?
N1 Mn1 S2 Mn2 13.24(18) . . . . ?
S2 Mn1 S2 Mn2 121(100) 2_567 . . . ?
S1 Mn1 S2 Mn2 -82.07(9) 2_567 . . . ?
S1 Mn1 S2 Mn2 97.93(9) . . . . ?
S1 As1 S3 Mn2 105.41(9) . . . . ?
S2 As1 S3 Mn2 1.91(8) . . . . ?
N5 Mn2 S3 As1 179.01(16) . . . . ?
N3 Mn2 S3 As1 89.36(17) . . . . ?
N2 Mn2 S3 As1 -93.35(17) . . . . ?
N7 Mn2 S3 As1 68(4) . . . . ?
S2 Mn2 S3 As1 -1.68(7) . . . . ?
S6 As2 S4 Mn3 -90.14(8) . . . . ?
S5 As2 S4 Mn3 12.04(8) . . . . ?
N9 Mn3 S4 As2 80.74(17) . . . . ?
N6 Mn3 S4 As2 -105.94(17) . . . . ?
N4 Mn3 S4 As2 168.48(16) . . . . ?
N11 Mn3 S4 As2 -79.6(19) . . . . ?
S5 Mn3 S4 As2 -10.52(7) . . . . ?
S6 As2 S5 Mn3 96.15(8) . . . . ?
S4 As2 S5 Mn3 -12.23(8) . . . . ?
S6 As2 S5 Mn4 -5.56(8) . . . . ?
S4 As2 S5 Mn4 -113.93(7) . . . . ?
N9 Mn3 S5 As2 -77.21(17) . . . . ?
N6 Mn3 S5 As2 99.92(15) . . . . ?
N4 Mn3 S5 As2 -9(3) . . . . ?
N11 Mn3 S5 As2 -174.54(17) . . . . ?
S4 Mn3 S5 As2 10.31(7) . . . . ?
N9 Mn3 S5 Mn4 10.39(17) . . . . ?
N6 Mn3 S5 Mn4 -172.48(14) . . . . ?
N4 Mn3 S5 Mn4 78(3) . . . . ?
N11 Mn3 S5 Mn4 -86.93(17) . . . . ?
S4 Mn3 S5 Mn4 97.92(8) . . . . ?
N10 Mn4 S5 As2 92.62(16) . . . . ?
N10 Mn4 S5 As2 -87.38(16) 2_686 . . . ?
S6 Mn4 S5 As2 -175.23(7) 2_686 . . . ?
S6 Mn4 S5 As2 4.77(7) . . . . ?
S5 Mn4 S5 As2 172(100) 2_686 . . . ?
N10 Mn4 S5 Mn3 5.78(16) . . . . ?
N10 Mn4 S5 Mn3 -174.22(16) 2_686 . . . ?
S6 Mn4 S5 Mn3 97.93(8) 2_686 . . . ?
S6 Mn4 S5 Mn3 -82.07(8) . . . . ?
S5 Mn4 S5 Mn3 85(100) 2_686 . . . ?
S4 As2 S6 Mn4 108.82(8) . . . . ?
S5 As2 S6 Mn4 5.68(8) . . . . ?
N10 Mn4 S6 As2 -97.69(16) . . . . ?
N10 Mn4 S6 As2 82.31(16) 2_686 . . . ?
S6 Mn4 S6 As2 0(100) 2_686 . . . ?
S5 Mn4 S6 As2 175.10(7) 2_686 . . . ?
S5 Mn4 S6 As2 -4.90(7) . . . . ?
N1 Mn1 N1 N2 128(100) 2_567 . . . ?
S2 Mn1 N1 N2 -53.9(5) . . . . ?
S2 Mn1 N1 N2 126.1(5) 2_567 . . . ?
S1 Mn1 N1 N2 43.4(5) 2_567 . . . ?
S1 Mn1 N1 N2 -136.6(5) . . . . ?
Mn1 N1 N2 Mn2 69.6(5) . . . . ?
N5 Mn2 N2 N1 130.4(4) . . . . ?
N3 Mn2 N2 N1 -163.8(17) . . . . ?
N7 Mn2 N2 N1 -138.9(4) . . . . ?
S2 Mn2 N2 N1 -41.8(4) . . . . ?
S3 Mn2 N2 N1 40.4(4) . . . . ?
N5 Mn2 N3 N4 -60.0(5) . . . . ?
N2 Mn2 N3 N4 -125.6(18) . . . . ?
N7 Mn2 N3 N4 -150.7(5) . . . . ?
S2 Mn2 N3 N4 112.3(5) . . . . ?
S3 Mn2 N3 N4 30.2(5) . . . . ?
Mn2 N3 N4 Mn3 80.8(5) . . . . ?
N9 Mn3 N4 N3 109.9(4) . . . . ?
N6 Mn3 N4 N3 -67.6(4) . . . . ?
N11 Mn3 N4 N3 -152.8(4) . . . . ?
S5 Mn3 N4 N3 42(3) . . . . ?
S4 Mn3 N4 N3 22.4(4) . . . . ?
N3 Mn2 N5 N6 56.9(4) . . . . ?
N2 Mn2 N5 N6 -129.2(4) . . . . ?
N7 Mn2 N5 N6 142.6(4) . . . . ?
S2 Mn2 N5 N6 -40.4(15) . . . . ?
S3 Mn2 N5 N6 -35.3(4) . . . . ?
Mn2 N5 N6 Mn3 -80.1(5) . . . . ?
N9 Mn3 N6 N5 48(2) . . . . ?
N4 Mn3 N6 N5 69.9(5) . . . . ?
N11 Mn3 N6 N5 158.2(5) . . . . ?
S5 Mn3 N6 N5 -107.3(5) . . . . ?
S4 Mn3 N6 N5 -24.1(5) . . . . ?
N5 Mn2 N7 N8 149.4(5) . . . . ?
N3 Mn2 N7 N8 -121.0(5) . . . . ?
N2 Mn2 N7 N8 61.8(5) . . . . ?
S2 Mn2 N7 N8 -30.2(5) . . . . ?
S3 Mn2 N7 N8 -99(4) . . . . ?
N6 Mn3 N9 N10 163.5(16) . . . . ?
N4 Mn3 N9 N10 142.1(6) . . . . ?
N11 Mn3 N9 N10 54.4(6) . . . . ?
S5 Mn3 N9 N10 -40.6(6) . . . . ?
S4 Mn3 N9 N10 -123.8(6) . . . . ?
Mn3 N9 N10 Mn4 53.9(6) . . . . ?
N10 Mn4 N10 N9 -60(100) 2_686 . . . ?
S6 Mn4 N10 N9 -131.6(4) 2_686 . . . ?
S6 Mn4 N10 N9 48.4(4) . . . . ?
S5 Mn4 N10 N9 146.8(4) 2_686 . . . ?
S5 Mn4 N10 N9 -33.2(4) . . . . ?
N9 Mn3 N11 N12 -62.6(5) . . . . ?
N6 Mn3 N11 N12 124.0(5) . . . . ?
N4 Mn3 N11 N12 -150.2(5) . . . . ?
S5 Mn3 N11 N12 29.0(5) . . . . ?
S4 Mn3 N11 N12 97.6(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
N1 H1A S3 0.90 2.71 3.435(7) 137.9 .
N1 H1B S4 0.90 2.61 3.416(6) 150.3 1_545
N2 H2B S6 0.90 2.67 3.460(7) 146.6 1_545
N3 H3A S4 0.90 2.65 3.370(7) 138.3 .
N3 H3A S2 0.90 2.78 3.305(6) 118.5 2_577
N3 H3B N8 0.90 2.18 3.035(9) 158.3 2_577
N4 H4A S3 0.90 2.73 3.443(7) 137.4 .
N5 H5A S6 0.90 2.74 3.515(6) 144.6 1_545
N5 H5B S4 0.90 2.60 3.310(6) 136.6 .
N6 H6A N12 0.90 2.14 2.982(9) 155.3 2_676
N6 H6B S3 0.90 2.61 3.353(7) 140.5 .
N6 H6B S5 0.90 2.95 3.402(6) 112.7 2_676
N7 H7A S2 0.90 2.63 3.446(7) 151.7 2_577
N8 H8A S1 0.89 2.61 3.431(7) 153.0 2_567
N8 H8B S3 0.89 2.98 3.706(7) 140.2 1_455
N9 H9A S6 0.90 2.90 3.457(7) 121.7 .
N10 H10B S3 0.90 2.66 3.436(6) 145.4 1_565
N11 H11B S5 0.90 2.69 3.536(7) 157.8 2_676
N12 H12A S4 0.89 2.79 3.584(7) 149.8 1_655
N12 H12B S6 0.89 2.76 3.448(7) 135.1 2_686

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1856284'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H26 As2 Mn3 N8 S6'
_chemical_formula_sum            'C6 H26 As2 Mn3 N8 S6'
_chemical_formula_weight         717.37

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'
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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   7.7875(16)
_cell_length_b                   8.0898(16)
_cell_length_c                   10.072(2)
_cell_angle_alpha                74.27(3)
_cell_angle_beta                 70.54(3)
_cell_angle_gamma                74.43(3)
_cell_volume                     564.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3232
_cell_measurement_theta_min      3.0528
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             355
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2337
_exptl_absorpt_correction_T_max  0.4272
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5300
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2075
_reflns_number_gt                1889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2075
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.38470(19) 0.69840(16) 0.86095(15) 0.0252(5) Uani 1 1 d . . .
S1 S 0.3052(6) 0.4891(5) 0.7828(5) 0.0355(11) Uani 1 1 d . . .
S2 S 0.1648(6) 0.6781(5) 1.0878(5) 0.0358(11) Uani 1 1 d . . .
S3 S 0.2216(6) 0.9582(5) 0.7530(5) 0.0333(12) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0337(10) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.5000 1.0000 0.0343(10) Uani 1 2 d S . .
Mn3 Mn 0.0000 1.0000 1.0000 0.0366(10) Uani 1 2 d S . .
N1 N 0.4662(19) 0.7939(15) 0.4508(14) 0.032(3) Uani 1 1 d . . .
H1A H 0.4330 0.8340 0.5327 0.039 Uiso 1 1 calc R . .
H1B H 0.5739 0.8257 0.3948 0.039 Uiso 1 1 calc R . .
N2 N 0.2272(18) 0.5819(16) 0.4347(14) 0.039(4) Uani 1 1 d . . .
H2 H 0.2543 0.5732 0.3414 0.046 Uiso 1 1 calc R . .
N3 N 0.138(2) 0.2491(15) 1.1205(14) 0.039(4) Uani 1 1 d . . .
H3A H 0.2305 0.2701 1.1449 0.047 Uiso 1 1 calc R . .
H3B H 0.0550 0.2092 1.2018 0.047 Uiso 1 1 calc R . .
N4 N 0.211(2) 1.1210(16) 1.0338(16) 0.045(4) Uani 1 1 d . . .
H4A H 0.2901 1.0343 1.0735 0.054 Uiso 1 1 calc R . .
H4B H 0.2779 1.1700 0.9471 0.054 Uiso 1 1 calc R . .
C1 C 0.325(3) 0.865(2) 0.378(2) 0.045(5) Uani 1 1 d . . .
H1C H 0.3774 0.8549 0.2779 0.054 Uiso 1 1 calc R . .
H1D H 0.2805 0.9881 0.3812 0.054 Uiso 1 1 calc R . .
C2 C 0.166(2) 0.773(2) 0.4432(19) 0.044(5) Uani 1 1 d . . .
H2A H 0.0716 0.8279 0.3934 0.053 Uiso 1 1 calc R . .
H2B H 0.1123 0.7840 0.5429 0.053 Uiso 1 1 calc R . .
C3 C 0.090(2) 0.470(2) 0.524(2) 0.041(5) Uani 1 1 d . . .
H3C H 0.0605 0.4763 0.6243 0.050 Uiso 1 1 calc R . .
H3D H 0.1430 0.3489 0.5153 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S3 2.337(5) . ?
As1 S1 2.341(4) . ?
As1 S2 2.350(4) . ?
S1 Mn2 2.640(4) . ?
S1 Mn1 2.735(4) . ?
S2 Mn3 2.632(4) . ?
S2 Mn2 2.635(4) . ?
S3 Mn3 2.562(4) . ?
Mn1 N1 2.254(12) . ?
Mn1 N1 2.254(12) 2_666 ?
Mn1 N2 2.307(14) . ?
Mn1 N2 2.307(14) 2_666 ?
Mn1 S1 2.735(4) 2_666 ?
Mn2 N3 2.262(13) 2_567 ?
Mn2 N3 2.262(13) . ?
Mn2 S2 2.635(4) 2_567 ?
Mn2 S1 2.640(4) 2_567 ?
Mn3 N4 2.280(14) . ?
Mn3 N4 2.280(14) 2_577 ?
Mn3 S3 2.562(4) 2_577 ?
Mn3 S2 2.632(4) 2_577 ?
N1 C1 1.43(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.488(19) . ?
N2 C2 1.509(19) . ?
N2 H2 0.9100 . ?
N3 N4 1.416(15) 1_545 ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 N3 1.416(15) 1_565 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.48(2) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.55(3) 2_566 ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?

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
S3 As1 S1 101.40(17) . . ?
S3 As1 S2 95.87(16) . . ?
S1 As1 S2 97.21(15) . . ?
As1 S1 Mn2 88.28(13) . . ?
As1 S1 Mn1 107.53(15) . . ?
Mn2 S1 Mn1 154.3(2) . . ?
As1 S2 Mn3 88.03(14) . . ?
As1 S2 Mn2 88.21(14) . . ?
Mn3 S2 Mn2 100.36(16) . . ?
As1 S3 Mn3 89.99(16) . . ?
N1 Mn1 N1 180.000(1) . 2_666 ?
N1 Mn1 N2 79.4(5) . . ?
N1 Mn1 N2 100.6(5) 2_666 . ?
N1 Mn1 N2 100.6(5) . 2_666 ?
N1 Mn1 N2 79.4(5) 2_666 2_666 ?
N2 Mn1 N2 180.000(1) . 2_666 ?
N1 Mn1 S1 86.9(3) . 2_666 ?
N1 Mn1 S1 93.1(3) 2_666 2_666 ?
N2 Mn1 S1 89.2(3) . 2_666 ?
N2 Mn1 S1 90.8(3) 2_666 2_666 ?
N1 Mn1 S1 93.1(3) . . ?
N1 Mn1 S1 86.9(3) 2_666 . ?
N2 Mn1 S1 90.8(3) . . ?
N2 Mn1 S1 89.2(3) 2_666 . ?
S1 Mn1 S1 180.0 2_666 . ?
N3 Mn2 N3 180.000(2) 2_567 . ?
N3 Mn2 S2 89.3(4) 2_567 2_567 ?
N3 Mn2 S2 90.7(3) . 2_567 ?
N3 Mn2 S2 90.7(4) 2_567 . ?
N3 Mn2 S2 89.3(3) . . ?
S2 Mn2 S2 180.000(1) 2_567 . ?
N3 Mn2 S1 88.9(4) 2_567 2_567 ?
N3 Mn2 S1 91.1(4) . 2_567 ?
S2 Mn2 S1 83.68(13) 2_567 2_567 ?
S2 Mn2 S1 96.32(13) . 2_567 ?
N3 Mn2 S1 91.1(4) 2_567 . ?
N3 Mn2 S1 88.9(4) . . ?
S2 Mn2 S1 96.32(13) 2_567 . ?
S2 Mn2 S1 83.68(13) . . ?
S1 Mn2 S1 180.0 2_567 . ?
N4 Mn3 N4 180.000(1) . 2_577 ?
N4 Mn3 S3 88.9(4) . . ?
N4 Mn3 S3 91.1(4) 2_577 . ?
N4 Mn3 S3 91.1(4) . 2_577 ?
N4 Mn3 S3 88.9(4) 2_577 2_577 ?
S3 Mn3 S3 180.000(1) . 2_577 ?
N4 Mn3 S2 86.9(3) . 2_577 ?
N4 Mn3 S2 93.1(3) 2_577 2_577 ?
S3 Mn3 S2 95.89(14) . 2_577 ?
S3 Mn3 S2 84.11(14) 2_577 2_577 ?
N4 Mn3 S2 93.1(4) . . ?
N4 Mn3 S2 86.9(3) 2_577 . ?
S3 Mn3 S2 84.11(14) . . ?
S3 Mn3 S2 95.89(14) 2_577 . ?
S2 Mn3 S2 180.000(1) 2_577 . ?
C1 N1 Mn1 107.5(9) . . ?
C1 N1 H1A 110.2 . . ?
Mn1 N1 H1A 110.2 . . ?
C1 N1 H1B 110.2 . . ?
Mn1 N1 H1B 110.2 . . ?
H1A N1 H1B 108.5 . . ?
C3 N2 C2 115.4(13) . . ?
C3 N2 Mn1 112.7(10) . . ?
C2 N2 Mn1 103.2(10) . . ?
C3 N2 H2 108.4 . . ?
C2 N2 H2 108.4 . . ?
Mn1 N2 H2 108.4 . . ?
N4 N3 Mn2 110.1(10) 1_545 . ?
N4 N3 H3A 109.6 1_545 . ?
Mn2 N3 H3A 109.6 . . ?
N4 N3 H3B 109.6 1_545 . ?
Mn2 N3 H3B 109.6 . . ?
H3A N3 H3B 108.2 . . ?
N3 N4 Mn3 116.2(10) 1_565 . ?
N3 N4 H4A 108.2 1_565 . ?
Mn3 N4 H4A 108.2 . . ?
N3 N4 H4B 108.2 1_565 . ?
Mn3 N4 H4B 108.2 . . ?
H4A N4 H4B 107.4 . . ?
N1 C1 C2 112.0(15) . . ?
N1 C1 H1C 109.2 . . ?
C2 C1 H1C 109.2 . . ?
N1 C1 H1D 109.2 . . ?
C2 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
C1 C2 N2 111.0(14) . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
N2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C3 110.6(18) . 2_566 ?
N2 C3 H3C 109.5 . . ?
C3 C3 H3C 109.5 2_566 . ?
N2 C3 H3D 109.5 . . ?
C3 C3 H3D 109.5 2_566 . ?
H3C C3 H3D 108.1 . . ?

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
S3 As1 S1 Mn2 -84.56(15) . . . . ?
S2 As1 S1 Mn2 12.94(17) . . . . ?
S3 As1 S1 Mn1 74.78(19) . . . . ?
S2 As1 S1 Mn1 172.29(17) . . . . ?
S3 As1 S2 Mn3 -11.09(16) . . . . ?
S1 As1 S2 Mn3 -113.40(15) . . . . ?
S3 As1 S2 Mn2 89.34(15) . . . . ?
S1 As1 S2 Mn2 -12.97(16) . . . . ?
S1 As1 S3 Mn3 109.98(15) . . . . ?
S2 As1 S3 Mn3 11.39(16) . . . . ?
As1 S1 Mn1 N1 -38.3(4) . . . . ?
Mn2 S1 Mn1 N1 87.4(5) . . . . ?
As1 S1 Mn1 N1 141.7(4) . . . 2_666 ?
Mn2 S1 Mn1 N1 -92.6(5) . . . 2_666 ?
As1 S1 Mn1 N2 -117.7(3) . . . . ?
Mn2 S1 Mn1 N2 7.9(5) . . . . ?
As1 S1 Mn1 N2 62.3(3) . . . 2_666 ?
Mn2 S1 Mn1 N2 -172.1(5) . . . 2_666 ?
As1 S1 Mn1 S1 93(100) . . . 2_666 ?
Mn2 S1 Mn1 S1 -141(100) . . . 2_666 ?
As1 S2 Mn2 N3 -79.6(4) . . . 2_567 ?
Mn3 S2 Mn2 N3 8.1(4) . . . 2_567 ?
As1 S2 Mn2 N3 100.4(4) . . . . ?
Mn3 S2 Mn2 N3 -171.9(4) . . . . ?
As1 S2 Mn2 S2 73(100) . . . 2_567 ?
Mn3 S2 Mn2 S2 161(100) . . . 2_567 ?
As1 S2 Mn2 S1 -168.55(14) . . . 2_567 ?
Mn3 S2 Mn2 S1 -80.87(15) . . . 2_567 ?
As1 S2 Mn2 S1 11.45(14) . . . . ?
Mn3 S2 Mn2 S1 99.13(15) . . . . ?
As1 S1 Mn2 N3 79.1(3) . . . 2_567 ?
Mn1 S1 Mn2 N3 -50.1(5) . . . 2_567 ?
As1 S1 Mn2 N3 -100.9(3) . . . . ?
Mn1 S1 Mn2 N3 129.9(5) . . . . ?
As1 S1 Mn2 S2 168.50(14) . . . 2_567 ?
Mn1 S1 Mn2 S2 39.3(4) . . . 2_567 ?
As1 S1 Mn2 S2 -11.50(14) . . . . ?
Mn1 S1 Mn2 S2 -140.7(4) . . . . ?
As1 S1 Mn2 S1 -117(100) . . . 2_567 ?
Mn1 S1 Mn2 S1 113(100) . . . 2_567 ?
As1 S3 Mn3 N4 83.1(4) . . . . ?
As1 S3 Mn3 N4 -96.9(4) . . . 2_577 ?
As1 S3 Mn3 S3 -5(100) . . . 2_577 ?
As1 S3 Mn3 S2 169.85(15) . . . 2_577 ?
As1 S3 Mn3 S2 -10.15(15) . . . . ?
As1 S2 Mn3 N4 -78.5(4) . . . . ?
Mn2 S2 Mn3 N4 -166.3(4) . . . . ?
As1 S2 Mn3 N4 101.5(4) . . . 2_577 ?
Mn2 S2 Mn3 N4 13.7(4) . . . 2_577 ?
As1 S2 Mn3 S3 10.10(15) . . . . ?
Mn2 S2 Mn3 S3 -77.72(16) . . . . ?
As1 S2 Mn3 S3 -169.90(15) . . . 2_577 ?
Mn2 S2 Mn3 S3 102.28(16) . . . 2_577 ?
As1 S2 Mn3 S2 28(100) . . . 2_577 ?
Mn2 S2 Mn3 S2 -60(100) . . . 2_577 ?
N1 Mn1 N1 C1 9(100) 2_666 . . . ?
N2 Mn1 N1 C1 -12.6(10) . . . . ?
N2 Mn1 N1 C1 167.4(10) 2_666 . . . ?
S1 Mn1 N1 C1 77.2(10) 2_666 . . . ?
S1 Mn1 N1 C1 -102.8(10) . . . . ?
N1 Mn1 N2 C3 -141.4(11) . . . . ?
N1 Mn1 N2 C3 38.6(11) 2_666 . . . ?
N2 Mn1 N2 C3 57(100) 2_666 . . . ?
S1 Mn1 N2 C3 131.6(10) 2_666 . . . ?
S1 Mn1 N2 C3 -48.4(10) . . . . ?
N1 Mn1 N2 C2 -16.3(9) . . . . ?
N1 Mn1 N2 C2 163.7(9) 2_666 . . . ?
N2 Mn1 N2 C2 -178(100) 2_666 . . . ?
S1 Mn1 N2 C2 -103.2(9) 2_666 . . . ?
S1 Mn1 N2 C2 76.8(9) . . . . ?
N3 Mn2 N3 N4 60(100) 2_567 . . 1_545 ?
S2 Mn2 N3 N4 44.8(10) 2_567 . . 1_545 ?
S2 Mn2 N3 N4 -135.2(10) . . . 1_545 ?
S1 Mn2 N3 N4 128.5(10) 2_567 . . 1_545 ?
S1 Mn2 N3 N4 -51.5(10) . . . 1_545 ?
N4 Mn3 N4 N3 -135(100) 2_577 . . 1_565 ?
S3 Mn3 N4 N3 149.7(10) . . . 1_565 ?
S3 Mn3 N4 N3 -30.3(10) 2_577 . . 1_565 ?
S2 Mn3 N4 N3 53.8(10) 2_577 . . 1_565 ?
S2 Mn3 N4 N3 -126.2(10) . . . 1_565 ?
Mn1 N1 C1 C2 41.8(17) . . . . ?
N1 C1 C2 N2 -61(2) . . . . ?
C3 N2 C2 C1 167.2(15) . . . . ?
Mn1 N2 C2 C1 43.8(16) . . . . ?
C2 N2 C3 C3 62(2) . . . 2_566 ?
Mn1 N2 C3 C3 -180.0(14) . . . 2_566 ?

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
N4 H4B S1 0.90 2.68 3.413(15) 139.1 1_565
N3 H3B S3 0.90 2.69 3.358(14) 131.4 2_567
N2 H2 S2 0.91 2.72 3.536(15) 149.0 1_554
N1 H1B S3 0.90 2.51 3.347(13) 154.6 2_676
N1 H1A S3 0.90 2.56 3.410(13) 158.8 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.289
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1856283'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H17 As Mn N7 S4'
_chemical_formula_sum            'C H17 As Mn N7 S4'
_chemical_formula_weight         385.32

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

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

_cell_length_a                   7.5398(15)
_cell_length_b                   12.847(3)
_cell_length_c                   26.646(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2581.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6144
_cell_measurement_theta_min      3.0585
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2848
_exptl_absorpt_correction_T_max  0.6792
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7667
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.34
_reflns_number_total             2349
_reflns_number_gt                2102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1704P)²+8.2721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2349
_refine_ls_number_parameters     128
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.04731(18) 0.39981(12) 0.14010(5) 0.0261(5) Uani 1 1 d . . .
Mn1 Mn 0.2945(3) 0.2421(2) 0.25338(7) 0.0274(7) Uani 1 1 d . . .
S1 S 0.0481(4) 0.3700(3) 0.22211(13) 0.0264(9) Uani 1 1 d . . .
S2 S -0.0120(6) 0.2612(4) 0.09872(16) 0.0413(11) Uani 1 1 d . . .
S3 S 0.3052(5) 0.4604(4) 0.12375(16) 0.0447(11) Uani 1 1 d . . .
S4 S -0.1609(6) 0.5141(3) 0.12961(15) 0.0380(10) Uani 1 1 d . . .
N1 N 0.4639(14) 0.1186(11) 0.2928(5) 0.030(3) Uani 1 1 d . . .
H1A H 0.4838 0.1387 0.3247 0.036 Uiso 1 1 calc R . .
H1B H 0.4035 0.0582 0.2937 0.036 Uiso 1 1 calc R . .
N2 N 0.6298(17) 0.1020(10) 0.2684(5) 0.033(3) Uani 1 1 d . . .
H2A H 0.6087 0.0651 0.2403 0.040 Uiso 1 1 calc R . .
H2B H 0.6965 0.0618 0.2886 0.040 Uiso 1 1 calc R . .
N3 N 0.4430(15) 0.2270(11) 0.1782(5) 0.034(3) Uani 1 1 d D . .
H3A H 0.4493 0.1590 0.1703 0.041 Uiso 1 1 calc R . .
H3B H 0.3778 0.2584 0.1543 0.041 Uiso 1 1 calc R . .
N4 N 0.6212(14) 0.2698(11) 0.1763(4) 0.034(3) Uani 1 1 d D . .
H4A H 0.6128 0.3389 0.1713 0.041 Uiso 1 1 calc R . .
H4B H 0.6774 0.2425 0.1496 0.041 Uiso 1 1 calc R . .
N5 N 0.368(2) 0.1497(15) 0.0453(6) 0.068(5) Uani 1 1 d D . .
H5A H 0.3806 0.0970 0.0667 0.081 Uiso 1 1 d R . .
H5B H 0.2995 0.1983 0.0590 0.081 Uiso 1 1 d R . .
N6 N 0.535(2) 0.191(2) 0.0356(9) 0.058(12) Uani 1 1 d D . .
H6A H 0.5813 0.2155 0.0639 0.071 Uiso 1 1 calc R . .
H6B H 0.5250 0.2424 0.0134 0.081 Uiso 1 1 calc R . .
H6C H 0.6049 0.1415 0.0232 0.071 Uiso 1 1 calc R . .
N7 N 0.632(2) 0.4020(15) 0.0330(6) 0.060(5) Uani 1 1 d D . .
H7A H 0.6867 0.4539 0.0487 0.072 Uiso 1 1 d R . .
H7B H 0.7080 0.3698 0.0128 0.072 Uiso 1 1 d R . .
C1 C 0.480(4) 0.446(2) 0.0017(11) 0.065(2) Uani 1 1 d D . .
H1C H 0.4766 0.4140 -0.0312 0.083 Uiso 1 1 calc R . .
H1D H 0.3669 0.4348 0.0183 0.083 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S3 2.139(4) . ?
As1 S2 2.142(5) . ?
As1 S4 2.167(4) . ?
As1 S1 2.218(4) . ?
Mn1 N2 2.262(13) 6_556 ?
Mn1 N1 2.292(13) . ?
Mn1 N3 2.303(12) . ?
Mn1 N4 2.311(12) 6_556 ?
Mn1 S1 2.605(4) 6_656 ?
Mn1 S1 2.617(4) . ?
S1 Mn1 2.605(4) 6_556 ?
N1 N2 1.426(17) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 Mn1 2.262(13) 6_656 ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 N4 1.453(14) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 Mn1 2.311(12) 6_656 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 N6 1.387(16) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N7 C1 1.522(19) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
C1 C1 1.43(6) 5_665 ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?

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
S3 As1 S2 112.81(19) . . ?
S3 As1 S4 112.67(18) . . ?
S2 As1 S4 110.21(18) . . ?
S3 As1 S1 105.12(16) . . ?
S2 As1 S1 111.36(17) . . ?
S4 As1 S1 104.24(15) . . ?
N2 Mn1 N1 82.7(5) 6_556 . ?
N2 Mn1 N3 88.7(5) 6_556 . ?
N1 Mn1 N3 94.0(5) . . ?
N2 Mn1 N4 91.1(5) 6_556 6_556 ?
N1 Mn1 N4 92.9(4) . 6_556 ?
N3 Mn1 N4 173.0(4) . 6_556 ?
N2 Mn1 S1 165.8(4) 6_556 6_656 ?
N1 Mn1 S1 85.0(3) . 6_656 ?
N3 Mn1 S1 85.1(3) . 6_656 ?
N4 Mn1 S1 96.6(3) 6_556 6_656 ?
N2 Mn1 S1 91.6(3) 6_556 . ?
N1 Mn1 S1 167.6(3) . . ?
N3 Mn1 S1 96.9(3) . . ?
N4 Mn1 S1 76.1(3) 6_556 . ?
S1 Mn1 S1 101.81(16) 6_656 . ?
As1 S1 Mn1 110.72(15) . 6_556 ?
As1 S1 Mn1 115.09(15) . . ?
Mn1 S1 Mn1 92.58(14) 6_556 . ?
N2 N1 Mn1 112.5(8) . . ?
N2 N1 H1A 109.1 . . ?
Mn1 N1 H1A 109.1 . . ?
N2 N1 H1B 109.1 . . ?
Mn1 N1 H1B 109.1 . . ?
H1A N1 H1B 107.8 . . ?
N1 N2 Mn1 118.7(9) . 6_656 ?
N1 N2 H2A 107.6 . . ?
Mn1 N2 H2A 107.6 6_656 . ?
N1 N2 H2B 107.6 . . ?
Mn1 N2 H2B 107.6 6_656 . ?
H2A N2 H2B 107.1 . . ?
N4 N3 Mn1 116.5(8) . . ?
N4 N3 H3A 108.2 . . ?
Mn1 N3 H3A 108.2 . . ?
N4 N3 H3B 108.2 . . ?
Mn1 N3 H3B 108.2 . . ?
H3A N3 H3B 107.3 . . ?
N3 N4 Mn1 115.9(8) . 6_656 ?
N3 N4 H4A 108.3 . . ?
Mn1 N4 H4A 108.3 6_656 . ?
N3 N4 H4B 108.3 . . ?
Mn1 N4 H4B 108.3 6_656 . ?
H4A N4 H4B 107.4 . . ?
N6 N5 H5A 108.4 . . ?
N6 N5 H5B 109.6 . . ?
H5A N5 H5B 109.5 . . ?
N5 N6 H6A 109.5 . . ?
N5 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
N5 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C1 N7 H7A 109.3 . . ?
C1 N7 H7B 109.2 . . ?
H7A N7 H7B 109.5 . . ?
C1 C1 N7 104(2) 5_665 . ?
C1 C1 H1C 111.0 5_665 . ?
N7 C1 H1C 111.0 . . ?
C1 C1 H1D 111.0 5_665 . ?
N7 C1 H1D 111.0 . . ?
H1C C1 H1D 109.0 . . ?

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
S3 As1 S1 Mn1 -161.39(18) . . . 6_556 ?
S2 As1 S1 Mn1 -38.9(2) . . . 6_556 ?
S4 As1 S1 Mn1 79.90(19) . . . 6_556 ?
S3 As1 S1 Mn1 -58.1(2) . . . . ?
S2 As1 S1 Mn1 64.4(2) . . . . ?
S4 As1 S1 Mn1 -176.79(17) . . . . ?
N2 Mn1 S1 As1 -81.8(4) 6_556 . . . ?
N1 Mn1 S1 As1 -144.2(17) . . . . ?
N3 Mn1 S1 As1 7.0(4) . . . . ?
N4 Mn1 S1 As1 -172.6(4) 6_556 . . . ?
S1 Mn1 S1 As1 93.45(15) 6_656 . . . ?
N2 Mn1 S1 Mn1 32.5(3) 6_556 . . 6_556 ?
N1 Mn1 S1 Mn1 -29.9(17) . . . 6_556 ?
N3 Mn1 S1 Mn1 121.4(3) . . . 6_556 ?
N4 Mn1 S1 Mn1 -58.3(3) 6_556 . . 6_556 ?
S1 Mn1 S1 Mn1 -152.21(17) 6_656 . . 6_556 ?
N2 Mn1 N1 N2 108.8(9) 6_556 . . . ?
N3 Mn1 N1 N2 20.6(10) . . . . ?
N4 Mn1 N1 N2 -160.5(10) 6_556 . . . ?
S1 Mn1 N1 N2 -64.1(9) 6_656 . . . ?
S1 Mn1 N1 N2 172.0(12) . . . . ?
Mn1 N1 N2 Mn1 47.7(12) . . . 6_656 ?
N2 Mn1 N3 N4 -155.1(11) 6_556 . . . ?
N1 Mn1 N3 N4 -72.5(11) . . . . ?
N4 Mn1 N3 N4 116(4) 6_556 . . . ?
S1 Mn1 N3 N4 12.1(10) 6_656 . . . ?
S1 Mn1 N3 N4 113.5(10) . . . . ?
Mn1 N3 N4 Mn1 40.5(13) . . . 6_656 ?

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
N1 H1A S2 0.90 2.58 3.427(15) 157.5 6_656
N1 H1B S4 0.90 2.80 3.361(12) 121.6 4_545
N2 H2A S1 0.90 2.81 3.493(14) 133.4 7_655
N2 H2B S3 0.90 2.67 3.437(14) 143.1 4_645
N3 H3A S4 0.90 2.68 3.443(14) 143.2 7_655
N3 H3B S3 0.90 2.78 3.490(15) 137.3 .
N4 H4B S2 0.90 2.72 3.455(11) 140.0 1_655
N4 H4B S4 0.90 2.99 3.527(15) 120.4 7_655
N5 H5A S3 0.89 2.71 3.462(17) 142.9 7_655
N5 H5A S4 0.89 2.90 3.598(19) 136.5 7_655
N5 H5B S2 0.89 2.70 3.507(17) 151.4 .
N6 H6B N7 0.89 2.26 2.81(4) 119.4 .
N6 H6B S2 0.89 3.00 3.65(2) 131.1 3
N7 H7A S4 0.89 2.56 3.339(19) 146.3 1_655
N7 H7B N5 0.89 1.98 2.82(2) 157.8 3

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.226
