# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1056297'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H16 As Cu Mn N4 S4'
_chemical_formula_sum            'C4 H16 As Cu Mn N4 S4'
_chemical_formula_weight         441.86

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'
Cu Cu 0.3201 1.2651 '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'

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                   21.0177(4)
_cell_length_b                   6.32060(10)
_cell_length_c                   26.8830(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.6000(10)
_cell_angle_gamma                90.00
_cell_volume                     2751.70(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6321
_cell_measurement_theta_min      2.933
_cell_measurement_theta_max      29.008

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    5.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_T_max  0.7023
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14954
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.10
_reflns_number_total             5934
_reflns_number_gt                5329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_refine_special_details          
; 
SIMU restraint prevents all adjacent C atoms 
to adopt different orientations. 
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)+(0.0260P)²+0.8800P] 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         5934
_refine_ls_number_parameters     310
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.013
_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 0.65587(3) 0.35491(8) 0.79646(2) 0.01999(11) Uani 1 1 d . . .
Cu1 Cu 0.55467(3) -0.11880(11) 0.76965(3) 0.02714(15) Uani 1 1 d . . .
Mn1 Mn 0.67985(4) 0.66312(13) 0.71032(3) 0.02751(18) Uani 1 1 d . A .
S1 S 0.61096(7) 0.3052(2) 0.69931(6) 0.0299(3) Uani 1 1 d . . .
S2 S 0.77387(7) 0.2152(2) 0.86964(6) 0.0300(3) Uani 1 1 d . . .
S3 S 0.67097(6) 0.69997(19) 0.80957(6) 0.0232(3) Uani 1 1 d . . .
S4 S 0.56619(7) 0.2187(2) 0.80477(6) 0.0255(3) Uani 1 1 d . . .
N1 N 0.7652(2) 0.9403(7) 0.7507(2) 0.0335(10) Uani 1 1 d D . .
H1A H 0.7498 1.0274 0.7182 0.040 Uiso 0.569(17) 1 calc PR A 1
H1B H 0.7612 1.0122 0.7774 0.040 Uiso 0.569(17) 1 calc PR A 1
H1E H 0.7685 0.9909 0.7211 0.040 Uiso 0.431(17) 1 d PR A 2
H1F H 0.7460 1.0440 0.7609 0.040 Uiso 0.431(17) 1 d PR A 2
N2 N 0.8068(2) 0.5086(7) 0.7723(2) 0.0418(12) Uani 1 1 d D . .
H2A H 0.8071 0.3924 0.7918 0.050 Uiso 0.569(17) 1 calc PR A 1
H2B H 0.8203 0.4705 0.7478 0.050 Uiso 0.569(17) 1 calc PR A 1
H2E H 0.8155 0.4436 0.8060 0.050 Uiso 0.431(17) 1 d PR A 2
H2F H 0.8080 0.4093 0.7489 0.050 Uiso 0.431(17) 1 d PR A 2
N3 N 0.6567(2) 0.6627(8) 0.61648(19) 0.0365(11) Uani 1 1 d . . .
H3A H 0.6852 0.7685 0.6162 0.044 Uiso 1 1 calc R A .
H3B H 0.6740 0.5396 0.6119 0.044 Uiso 1 1 calc R . .
N4 N 0.5546(2) 0.8150(7) 0.64103(18) 0.0296(10) Uani 1 1 d . . .
H4A H 0.5165 0.7307 0.6362 0.036 Uiso 1 1 calc R A .
H4B H 0.5546 0.9391 0.6575 0.036 Uiso 1 1 calc R . .
C1 C 0.8513(4) 0.8765(17) 0.7859(6) 0.035(3) Uani 0.569(17) 1 d PDU A 1
H1C H 0.8882 0.9844 0.8172 0.041 Uiso 0.569(17) 1 calc PR A 1
H1D H 0.8623 0.8587 0.7562 0.041 Uiso 0.569(17) 1 calc PR A 1
C2 C 0.8655(6) 0.6664(15) 0.8206(4) 0.045(3) Uani 0.569(17) 1 d PDU A 1
H2C H 0.9217 0.6180 0.8432 0.054 Uiso 0.569(17) 1 calc PR A 1
H2D H 0.8573 0.6863 0.8520 0.054 Uiso 0.569(17) 1 calc PR A 1
C1B C 0.8468(6) 0.870(2) 0.8085(5) 0.032(3) Uani 0.431(17) 1 d PDU A 2
H1G H 0.8455 0.8507 0.8436 0.038 Uiso 0.431(17) 1 calc PR A 2
H1H H 0.8873 0.9789 0.8213 0.038 Uiso 0.431(17) 1 calc PR A 2
C2B C 0.8723(7) 0.6631(18) 0.7961(9) 0.042(4) Uani 0.431(17) 1 d PDU A 2
H2G H 0.8798 0.6849 0.7644 0.050 Uiso 0.431(17) 1 calc PR A 2
H2H H 0.9240 0.6128 0.8358 0.050 Uiso 0.431(17) 1 calc PR A 2
C3 C 0.5697(3) 0.6896(12) 0.5640(3) 0.0550(19) Uani 1 1 d . A .
H3C H 0.5418 0.5556 0.5553 0.066 Uiso 1 1 calc R . .
H3D H 0.5615 0.7307 0.5255 0.066 Uiso 1 1 calc R . .
C4 C 0.5324(3) 0.8516(12) 0.5783(3) 0.0543(19) Uani 1 1 d . A .
H4C H 0.5514 0.9908 0.5776 0.065 Uiso 1 1 calc R . .
H4D H 0.4728 0.8480 0.5451 0.065 Uiso 1 1 calc R . .
As2 As 0.84220(3) 1.07707(8) 0.63984(2) 0.02085(11) Uani 1 1 d . . .
Cu2 Cu 0.94707(3) 0.55073(11) 0.71433(3) 0.02834(15) Uani 1 1 d . . .
Mn2 Mn 0.81629(4) 0.78867(14) 0.52615(4) 0.02812(19) Uani 1 1 d . B .
S5 S 0.88245(8) 1.1476(2) 0.58507(6) 0.0299(3) Uani 1 1 d . . .
S6 S 0.93278(7) 1.2166(2) 0.73701(5) 0.0276(3) Uani 1 1 d . . .
S7 S 0.72163(7) 1.1882(2) 0.59763(7) 0.0354(3) Uani 1 1 d . . .
S8 S 0.83183(6) 0.7297(2) 0.63649(5) 0.0235(3) Uani 1 1 d . . .
N5 N 0.9430(2) 0.6415(7) 0.58338(18) 0.0313(10) Uani 1 1 d D . .
H5A H 0.9802 0.7266 0.6167 0.038 Uiso 0.762(14) 1 calc PR B 1
H5B H 0.9433 0.5166 0.5996 0.038 Uiso 0.762(14) 1 calc PR B 1
H5E H 0.9802 0.7269 0.6166 0.038 Uiso 0.238(14) 1 d PR B 2
H5F H 0.9433 0.5167 0.5997 0.038 Uiso 0.238(14) 1 d PR B 2
N6 N 0.8463(2) 0.8174(8) 0.45985(19) 0.0377(11) Uani 1 1 d D . .
H6A H 0.8217 0.7127 0.4304 0.045 Uiso 0.762(14) 1 calc PR B 1
H6B H 0.8279 0.9420 0.4389 0.045 Uiso 0.762(14) 1 calc PR B 1
H6E H 0.8042 0.7650 0.4208 0.045 Uiso 0.238(14) 1 d PR B 2
H6F H 0.8521 0.9549 0.4549 0.045 Uiso 0.238(14) 1 d PR B 2
N7 N 0.7324(2) 0.5088(7) 0.4792(2) 0.0359(11) Uani 1 1 d . . .
H7A H 0.7251 0.4721 0.4435 0.043 Uiso 1 1 calc R B .
H7B H 0.7546 0.3979 0.5065 0.043 Uiso 1 1 calc R . .
N8 N 0.6877(2) 0.9366(7) 0.4646(2) 0.0343(10) Uani 1 1 d . . .
H8A H 0.6812 1.0065 0.4902 0.041 Uiso 1 1 calc R B .
H8B H 0.6825 1.0305 0.4370 0.041 Uiso 1 1 calc R . .
C5 C 0.9665(5) 0.6082(16) 0.5429(4) 0.040(2) Uani 0.762(14) 1 d PDU B 1
H5C H 0.9408 0.4810 0.5171 0.047 Uiso 0.762(14) 1 calc PR B 1
H5D H 1.0260 0.5942 0.5695 0.047 Uiso 0.762(14) 1 calc PR B 1
C6 C 0.9361(4) 0.8036(15) 0.4992(5) 0.039(2) Uani 0.762(14) 1 d PDU B 1
H6C H 0.9619 0.9302 0.5253 0.047 Uiso 0.762(14) 1 calc PR B 1
H6D H 0.9506 0.7914 0.4715 0.047 Uiso 0.762(14) 1 calc PR B 1
C5B C 0.9846(11) 0.724(5) 0.5596(8) 0.035(5) Uani 0.238(14) 1 d PDU B 2
H5G H 1.0334 0.6404 0.5768 0.042 Uiso 0.238(14) 1 calc PR B 2
H5H H 1.0018 0.8693 0.5737 0.042 Uiso 0.238(14) 1 calc PR B 2
C6B C 0.9242(10) 0.714(5) 0.4852(8) 0.032(5) Uani 0.238(14) 1 d PDU B 2
H6G H 0.9482 0.7841 0.4686 0.038 Uiso 0.238(14) 1 calc PR B 2
H6H H 0.9138 0.5675 0.4713 0.038 Uiso 0.238(14) 1 calc PR B 2
C7 C 0.6524(3) 0.5664(10) 0.4620(3) 0.0428(15) Uani 1 1 d . B .
H7C H 0.6584 0.5742 0.5008 0.051 Uiso 1 1 calc R . .
H7D H 0.6118 0.4584 0.4342 0.051 Uiso 1 1 calc R . .
C8 C 0.6236(3) 0.7749(10) 0.4281(3) 0.0405(14) Uani 1 1 d . B .
H8C H 0.6082 0.7598 0.3857 0.049 Uiso 1 1 calc R . .
H8D H 0.5750 0.8194 0.4222 0.049 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 2.1403(12) . ?
As1 S1 2.1604(13) . ?
As1 S3 2.1997(13) . ?
As1 S4 2.2094(12) . ?
Cu1 S4 2.2431(13) 2_646 ?
Cu1 S3 2.2572(12) 1_545 ?
Cu1 S4 2.2821(14) . ?
Mn1 N1 2.232(4) . ?
Mn1 N3 2.244(4) . ?
Mn1 N4 2.252(4) . ?
Mn1 N2 2.276(4) . ?
Mn1 S1 2.5990(16) . ?
Mn1 S3 2.8006(14) . ?
S3 Cu1 2.2572(12) 1_565 ?
S4 Cu1 2.2431(13) 2_656 ?
N1 C1 1.466(7) . ?
N1 C1B 1.467(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 H1E 0.9000 . ?
N1 H1F 0.9001 . ?
N2 C2B 1.462(7) . ?
N2 C2 1.471(7) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2E 0.9001 . ?
N2 H2F 0.8999 . ?
N3 C3 1.441(6) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.455(6) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.539(9) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C1B C2B 1.530(9) . ?
C1B H1G 0.9700 . ?
C1B H1H 0.9700 . ?
C2B H2G 0.9700 . ?
C2B H2H 0.9700 . ?
C3 C4 1.480(8) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
As2 S7 2.1302(13) . ?
As2 S5 2.1608(12) . ?
As2 S8 2.2027(14) . ?
As2 S6 2.2103(12) . ?
Cu2 S6 2.2306(13) 2_746 ?
Cu2 S8 2.2502(12) . ?
Cu2 S6 2.2708(15) 1_545 ?
Mn2 N7 2.235(5) . ?
Mn2 N6 2.245(4) . ?
Mn2 N5 2.258(4) . ?
Mn2 N8 2.284(4) . ?
Mn2 S5 2.6042(16) . ?
Mn2 S8 2.7946(14) . ?
S6 Cu2 2.2306(13) 2_756 ?
S6 Cu2 2.2708(15) 1_565 ?
N5 C5B 1.470(8) . ?
N5 C5 1.470(6) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N5 H5E 0.9000 . ?
N5 H5F 0.9000 . ?
N6 C6 1.465(6) . ?
N6 C6B 1.466(8) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N6 H6E 0.9001 . ?
N6 H6F 0.9000 . ?
N7 C7 1.477(6) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 C8 1.462(7) . ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
C5 C6 1.535(8) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C5B C6B 1.542(10) . ?
C5B H5G 0.9700 . ?
C5B H5H 0.9700 . ?
C6B H6G 0.9700 . ?
C6B H6H 0.9700 . ?
C7 C8 1.494(8) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 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
S2 As1 S1 114.12(5) . . ?
S2 As1 S3 107.31(5) . . ?
S1 As1 S3 104.19(5) . . ?
S2 As1 S4 108.04(5) . . ?
S1 As1 S4 108.79(5) . . ?
S3 As1 S4 114.55(5) . . ?
S4 Cu1 S3 117.33(5) 2_646 1_545 ?
S4 Cu1 S4 123.94(4) 2_646 . ?
S3 Cu1 S4 118.71(5) 1_545 . ?
N1 Mn1 N3 94.47(16) . . ?
N1 Mn1 N4 102.78(16) . . ?
N3 Mn1 N4 76.67(14) . . ?
N1 Mn1 N2 77.12(15) . . ?
N3 Mn1 N2 97.78(16) . . ?
N4 Mn1 N2 174.44(16) . . ?
N1 Mn1 S1 162.80(12) . . ?
N3 Mn1 S1 99.51(13) . . ?
N4 Mn1 S1 90.24(12) . . ?
N2 Mn1 S1 91.01(12) . . ?
N1 Mn1 S3 89.60(11) . . ?
N3 Mn1 S3 166.61(11) . . ?
N4 Mn1 S3 90.00(10) . . ?
N2 Mn1 S3 95.56(13) . . ?
S1 Mn1 S3 79.06(4) . . ?
As1 S1 Mn1 87.33(5) . . ?
As1 S3 Cu1 115.16(5) . 1_565 ?
As1 S3 Mn1 81.68(4) . . ?
Cu1 S3 Mn1 107.39(5) 1_565 . ?
As1 S4 Cu1 106.58(5) . 2_656 ?
As1 S4 Cu1 101.24(5) . . ?
Cu1 S4 Cu1 107.33(5) 2_656 . ?
C1 N1 Mn1 112.2(5) . . ?
C1B N1 Mn1 108.2(7) . . ?
C1 N1 H1A 109.2 . . ?
C1B N1 H1A 131.8 . . ?
Mn1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
C1B N1 H1B 87.0 . . ?
Mn1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C1 N1 H1E 84.9 . . ?
C1B N1 H1E 110.3 . . ?
Mn1 N1 H1E 109.9 . . ?
H1B N1 H1E 128.8 . . ?
C1 N1 H1F 127.7 . . ?
C1B N1 H1F 110.1 . . ?
Mn1 N1 H1F 110.0 . . ?
H1A N1 H1F 84.1 . . ?
H1E N1 H1F 108.3 . . ?
C2B N2 Mn1 111.8(6) . . ?
C2 N2 Mn1 106.7(5) . . ?
C2B N2 H2A 129.4 . . ?
C2 N2 H2A 110.4 . . ?
Mn1 N2 H2A 110.4 . . ?
C2B N2 H2B 81.4 . . ?
C2 N2 H2B 110.4 . . ?
Mn1 N2 H2B 110.4 . . ?
H2A N2 H2B 108.6 . . ?
C2B N2 H2E 109.4 . . ?
C2 N2 H2E 84.4 . . ?
Mn1 N2 H2E 109.0 . . ?
H2B N2 H2E 131.0 . . ?
C2B N2 H2F 109.5 . . ?
C2 N2 H2F 135.1 . . ?
Mn1 N2 H2F 109.3 . . ?
H2A N2 H2F 81.1 . . ?
H2E N2 H2F 107.8 . . ?
C3 N3 Mn1 109.3(3) . . ?
C3 N3 H3A 109.8 . . ?
Mn1 N3 H3A 109.8 . . ?
C3 N3 H3B 109.8 . . ?
Mn1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C4 N4 Mn1 111.6(3) . . ?
C4 N4 H4A 109.3 . . ?
Mn1 N4 H4A 109.3 . . ?
C4 N4 H4B 109.3 . . ?
Mn1 N4 H4B 109.3 . . ?
H4A N4 H4B 108.0 . . ?
N1 C1 C2 108.2(8) . . ?
N1 C1 H1C 110.1 . . ?
C2 C1 H1C 110.1 . . ?
N1 C1 H1D 110.1 . . ?
C2 C1 H1D 110.1 . . ?
H1C C1 H1D 108.4 . . ?
N2 C2 C1 108.7(8) . . ?
N2 C2 H2C 109.9 . . ?
C1 C2 H2C 109.9 . . ?
N2 C2 H2D 109.9 . . ?
C1 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
N1 C1B C2B 111.2(10) . . ?
N1 C1B H1G 109.4 . . ?
C2B C1B H1G 109.4 . . ?
N1 C1B H1H 109.4 . . ?
C2B C1B H1H 109.4 . . ?
H1G C1B H1H 108.0 . . ?
N2 C2B C1B 107.7(10) . . ?
N2 C2B H2G 110.2 . . ?
C1B C2B H2G 110.2 . . ?
N2 C2B H2H 110.2 . . ?
C1B C2B H2H 110.2 . . ?
H2G C2B H2H 108.5 . . ?
N3 C3 C4 112.3(5) . . ?
N3 C3 H3C 109.2 . . ?
C4 C3 H3C 109.2 . . ?
N3 C3 H3D 109.2 . . ?
C4 C3 H3D 109.2 . . ?
H3C C3 H3D 107.9 . . ?
N4 C4 C3 111.1(5) . . ?
N4 C4 H4C 109.4 . . ?
C3 C4 H4C 109.4 . . ?
N4 C4 H4D 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
S7 As2 S5 114.74(6) . . ?
S7 As2 S8 104.70(5) . . ?
S5 As2 S8 104.44(5) . . ?
S7 As2 S6 109.50(5) . . ?
S5 As2 S6 107.86(5) . . ?
S8 As2 S6 115.73(5) . . ?
S6 Cu2 S8 117.02(5) 2_746 . ?
S6 Cu2 S6 125.01(4) 2_746 1_545 ?
S8 Cu2 S6 117.97(5) . 1_545 ?
N7 Mn2 N6 97.77(17) . . ?
N7 Mn2 N5 102.82(16) . . ?
N6 Mn2 N5 76.62(14) . . ?
N7 Mn2 N8 76.80(16) . . ?
N6 Mn2 N8 101.11(15) . . ?
N5 Mn2 N8 177.65(14) . . ?
N7 Mn2 S5 163.01(11) . . ?
N6 Mn2 S5 95.81(13) . . ?
N5 Mn2 S5 90.22(12) . . ?
N8 Mn2 S5 90.61(12) . . ?
N7 Mn2 S8 90.59(11) . . ?
N6 Mn2 S8 162.11(10) . . ?
N5 Mn2 S8 86.14(9) . . ?
N8 Mn2 S8 96.17(11) . . ?
S5 Mn2 S8 79.33(4) . . ?
As2 S5 Mn2 86.88(5) . . ?
As2 S6 Cu2 107.81(6) . 2_756 ?
As2 S6 Cu2 102.44(5) . 1_565 ?
Cu2 S6 Cu2 107.48(5) 2_756 1_565 ?
As2 S8 Cu2 116.31(5) . . ?
As2 S8 Mn2 81.48(4) . . ?
Cu2 S8 Mn2 112.48(5) . . ?
C5B N5 Mn2 109.1(11) . . ?
C5 N5 Mn2 111.2(3) . . ?
C5B N5 H5A 80.7 . . ?
C5 N5 H5A 109.4 . . ?
Mn2 N5 H5A 109.4 . . ?
C5B N5 H5B 134.5 . . ?
C5 N5 H5B 109.4 . . ?
Mn2 N5 H5B 109.4 . . ?
H5A N5 H5B 108.0 . . ?
C5B N5 H5E 80.7 . . ?
C5 N5 H5E 109.4 . . ?
Mn2 N5 H5E 109.3 . . ?
H5B N5 H5E 108.1 . . ?
C5B N5 H5F 134.5 . . ?
C5 N5 H5F 109.4 . . ?
Mn2 N5 H5F 109.5 . . ?
H5A N5 H5F 107.9 . . ?
H5E N5 H5F 108.0 . . ?
C6 N6 Mn2 107.9(5) . . ?
C6B N6 Mn2 112.9(11) . . ?
C6 N6 H6A 110.1 . . ?
C6B N6 H6A 85.7 . . ?
Mn2 N6 H6A 110.1 . . ?
C6 N6 H6B 110.1 . . ?
C6B N6 H6B 125.9 . . ?
Mn2 N6 H6B 110.1 . . ?
H6A N6 H6B 108.4 . . ?
C6 N6 H6E 132.6 . . ?
C6B N6 H6E 110.8 . . ?
Mn2 N6 H6E 109.3 . . ?
H6B N6 H6E 83.2 . . ?
C6 N6 H6F 85.9 . . ?
C6B N6 H6F 106.3 . . ?
Mn2 N6 H6F 109.3 . . ?
H6A N6 H6F 129.5 . . ?
H6E N6 H6F 108.0 . . ?
C7 N7 Mn2 108.2(3) . . ?
C7 N7 H7A 110.1 . . ?
Mn2 N7 H7A 110.1 . . ?
C7 N7 H7B 110.1 . . ?
Mn2 N7 H7B 110.1 . . ?
H7A N7 H7B 108.4 . . ?
C8 N8 Mn2 111.0(3) . . ?
C8 N8 H8A 109.4 . . ?
Mn2 N8 H8A 109.4 . . ?
C8 N8 H8B 109.4 . . ?
Mn2 N8 H8B 109.4 . . ?
H8A N8 H8B 108.0 . . ?
N5 C5 C6 106.2(7) . . ?
N5 C5 H5C 110.5 . . ?
C6 C5 H5C 110.5 . . ?
N5 C5 H5D 110.5 . . ?
C6 C5 H5D 110.5 . . ?
H5C C5 H5D 108.7 . . ?
N6 C6 C5 108.4(6) . . ?
N6 C6 H6C 110.0 . . ?
C5 C6 H6C 110.0 . . ?
N6 C6 H6D 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
N5 C5B C6B 108.8(17) . . ?
N5 C5B H5G 109.9 . . ?
C6B C5B H5G 109.9 . . ?
N5 C5B H5H 109.9 . . ?
C6B C5B H5H 109.9 . . ?
H5G C5B H5H 108.3 . . ?
N6 C6B C5B 109.7(14) . . ?
N6 C6B H6G 109.7 . . ?
C5B C6B H6G 109.7 . . ?
N6 C6B H6H 109.7 . . ?
C5B C6B H6H 109.7 . . ?
H6G C6B H6H 108.2 . . ?
N7 C7 C8 110.3(4) . . ?
N7 C7 H7C 109.6 . . ?
C8 C7 H7C 109.6 . . ?
N7 C7 H7D 109.6 . . ?
C8 C7 H7D 109.6 . . ?
H7C C7 H7D 108.1 . . ?
N8 C8 C7 111.4(4) . . ?
N8 C8 H8C 109.3 . . ?
C7 C8 H8C 109.3 . . ?
N8 C8 H8D 109.3 . . ?
C7 C8 H8D 109.3 . . ?
H8C C8 H8D 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1056298'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H26 As2 Mn2 N6 S8, C8 H26 Mn N6'
_chemical_formula_sum            'C16 H52 As2 Mn3 N12 S8'
_chemical_formula_weight         983.84

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'

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

_cell_length_a                   7.8590(6)
_cell_length_b                   8.7085(4)
_cell_length_c                   14.4057(8)
_cell_angle_alpha                83.590(4)
_cell_angle_beta                 76.516(5)
_cell_angle_gamma                75.588(5)
_cell_volume                     927.07(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6255
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             501
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3103
_exptl_absorpt_correction_T_max  0.4963
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6255
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3307
_reflns_number_gt                2882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_refine_special_details          
; 
SIMU restraint prevents N4/N4', C1/C1', C2/C2', C5/C5' and C6/C6' 
atoms to adopt different orientations. 
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)+(0.0292P)²+0.2886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3307
_refine_ls_number_parameters     250
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.065
_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 0.10802(4) 0.37462(3) 0.29196(2) 0.02377(11) Uani 1 1 d . . .
Mn1 Mn -0.06930(7) 0.68163(5) 0.43368(3) 0.02701(14) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.0000 0.03142(19) Uani 1 2 d S . .
S2 S 0.22956(11) 0.56423(9) 0.31263(6) 0.0275(2) Uani 1 1 d . . .
S1 S -0.09053(11) 0.36604(9) 0.42708(5) 0.02610(19) Uani 1 1 d . . .
S3 S -0.03154(14) 0.44758(12) 0.17746(6) 0.0409(2) Uani 1 1 d . . .
S4 S 0.29999(13) 0.15363(10) 0.26907(7) 0.0420(2) Uani 1 1 d . . .
N2 N -0.2370(4) 0.7540(3) 0.3199(2) 0.0311(7) Uani 1 1 d D . .
N3 N -0.3554(4) 0.7215(3) 0.51856(19) 0.0373(7) Uani 1 1 d D . .
H3C H -0.3751 0.6288 0.5479 0.045 Uiso 1 1 calc R A .
H3D H -0.3707 0.7896 0.5640 0.045 Uiso 1 1 calc R . .
N1 N -0.0442(6) 0.9377(4) 0.3875(3) 0.0428(9) Uani 1 1 d D . .
C3 C -0.4204(5) 0.7375(5) 0.3596(3) 0.0506(10) Uani 1 1 d D A .
H3A H -0.4249 0.6277 0.3573 0.061 Uiso 1 1 calc R . .
H3B H -0.4992 0.8022 0.3202 0.061 Uiso 1 1 calc R . .
C4 C -0.4873(5) 0.7850(6) 0.4590(3) 0.0614(12) Uani 1 1 d D A .
H4A H -0.5183 0.8999 0.4592 0.074 Uiso 1 1 calc R . .
H4B H -0.5959 0.7477 0.4864 0.074 Uiso 1 1 calc R . .
N6 N 0.6160(4) 0.3439(3) 0.1201(2) 0.0422(8) Uani 1 1 d D B .
H6A H 0.6715 0.3991 0.1479 0.051 Uiso 1 1 calc R . .
H6B H 0.5262 0.3162 0.1649 0.051 Uiso 1 1 calc R . .
C8 C 0.7443(5) 0.2010(4) 0.0818(2) 0.0466(10) Uani 1 1 d D . .
H8A H 0.6825 0.1158 0.0872 0.056 Uiso 1 1 calc R B .
H8B H 0.8364 0.1680 0.1192 0.056 Uiso 1 1 calc R . .
N5 N 0.6963(4) 0.2988(3) -0.0795(2) 0.0377(8) Uani 1 1 d D B .
C7 C 0.8315(5) 0.2298(4) -0.0216(3) 0.0491(10) Uani 1 1 d D B .
H7A H 0.9102 0.3015 -0.0257 0.059 Uiso 1 1 calc R . .
H7B H 0.9044 0.1302 -0.0470 0.059 Uiso 1 1 calc R . .
C1 C -0.1820(11) 1.0134(7) 0.3304(5) 0.0412(18) Uani 0.609(9) 1 d PDU A 1
H1C H -0.1484 1.1051 0.2929 0.049 Uiso 0.609(9) 1 calc PR A 1
H1D H -0.2974 1.0495 0.3731 0.049 Uiso 0.609(9) 1 calc PR A 1
C2 C -0.1979(14) 0.8964(8) 0.2643(5) 0.040(2) Uani 0.609(9) 1 d PDU A 1
H2A H -0.2934 0.9445 0.2307 0.047 Uiso 0.609(9) 1 calc PR A 1
H2B H -0.0863 0.8685 0.2173 0.047 Uiso 0.609(9) 1 calc PR A 1
C1' C -0.0739(16) 0.9726(13) 0.2896(6) 0.042(2) Uani 0.391(9) 1 d PDU A 2
H1'A H 0.0236 0.9109 0.2443 0.051 Uiso 0.391(9) 1 calc PR A 2
H1'B H -0.0846 1.0846 0.2709 0.051 Uiso 0.391(9) 1 calc PR A 2
C2' C -0.2488(15) 0.9253(11) 0.2947(11) 0.041(3) Uani 0.391(9) 1 d PDU A 2
H2'A H -0.3424 0.9864 0.3420 0.049 Uiso 0.391(9) 1 calc PR A 2
H2'B H -0.2828 0.9516 0.2333 0.049 Uiso 0.391(9) 1 calc PR A 2
N4 N 0.3143(17) 0.3510(9) -0.0126(7) 0.0447(19) Uani 0.602(11) 1 d PDU B 1
H4C H 0.2839 0.2958 0.0430 0.054 Uiso 0.602(11) 1 calc PR B 1
H4D H 0.2134 0.4118 -0.0285 0.054 Uiso 0.602(11) 1 calc PR B 1
C6 C 0.6172(10) 0.1713(9) -0.0960(8) 0.050(2) Uani 0.602(11) 1 d PDU B 1
H6C H 0.6346 0.0850 -0.0479 0.060 Uiso 0.602(11) 1 calc PR B 1
H6D H 0.6741 0.1303 -0.1585 0.060 Uiso 0.602(11) 1 calc PR B 1
C5 C 0.4185(9) 0.2402(9) -0.0905(6) 0.0504(18) Uani 0.602(11) 1 d PDU B 1
H5A H 0.4053 0.2966 -0.1513 0.061 Uiso 0.602(11) 1 calc PR B 1
H5B H 0.3608 0.1520 -0.0842 0.061 Uiso 0.602(11) 1 calc PR B 1
C5' C 0.4130(13) 0.1946(10) -0.0366(9) 0.046(2) Uani 0.398(11) 1 d PDU B 2
H5'A H 0.3330 0.1624 -0.0687 0.056 Uiso 0.398(11) 1 calc PR B 2
H5'B H 0.4446 0.1109 0.0109 0.056 Uiso 0.398(11) 1 calc PR B 2
N4' N 0.335(3) 0.3095(17) 0.0025(11) 0.046(2) Uani 0.398(11) 1 d PU B 2
H4'A H 0.2920 0.2816 0.0639 0.055 Uiso 0.398(11) 1 calc PR B 2
H4'B H 0.2404 0.3548 -0.0240 0.055 Uiso 0.398(11) 1 calc PR B 2
C6' C 0.5829(18) 0.2088(18) -0.1095(10) 0.050(3) Uani 0.398(11) 1 d PDU B 2
H6'A H 0.6543 0.1028 -0.1239 0.060 Uiso 0.398(11) 1 calc PR B 2
H6'B H 0.5493 0.2600 -0.1680 0.060 Uiso 0.398(11) 1 calc PR B 2
H5 H 0.748(5) 0.331(4) -0.129(3) 0.038(11) Uiso 1 1 d . . .
H2 H -0.187(6) 0.682(5) 0.280(3) 0.071(15) Uiso 1 1 d . . .
H1B H -0.071(5) 1.008(5) 0.430(3) 0.065(15) Uiso 1 1 d . . .
H1A H 0.057(6) 0.937(5) 0.369(3) 0.064(17) Uiso 1 1 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 S4 2.1338(9) . ?
As1 S3 2.1425(10) . ?
As1 S2 2.1806(8) . ?
As1 S1 2.1997(8) . ?
Mn1 N3 2.257(3) . ?
Mn1 N2 2.277(3) . ?
Mn1 N1 2.298(3) . ?
Mn1 S1 2.5501(9) 2_566 ?
Mn1 S2 2.6260(10) . ?
Mn1 S1 2.8079(9) . ?
Mn2 N4 2.228(13) . ?
Mn2 N4 2.228(13) 2_665 ?
Mn2 N5 2.245(3) 2_665 ?
Mn2 N5 2.245(3) . ?
Mn2 N6 2.295(3) . ?
Mn2 N6 2.295(3) 2_665 ?
Mn2 N4' 2.34(2) . ?
Mn2 N4' 2.34(2) 2_665 ?
S1 Mn1 2.5501(9) 2_566 ?
N2 C2 1.458(6) . ?
N2 C3 1.458(4) . ?
N2 C2' 1.480(8) . ?
N2 H2 0.85(4) . ?
N3 C4 1.463(4) . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N1 C1' 1.470(7) . ?
N1 C1 1.492(6) . ?
N1 H1B 0.87(4) . ?
N1 H1A 0.78(5) . ?
C3 C4 1.474(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N6 C8 1.463(4) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C8 C7 1.509(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N5 C6 1.465(7) . ?
N5 C7 1.474(4) . ?
N5 C6' 1.482(9) . ?
N5 H5 0.79(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.514(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1' C2' 1.514(9) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
N4 C5 1.511(8) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
C6 C5 1.514(8) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5' N4' 1.163(17) . ?
C5' C6' 1.516(9) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
N4' H4'A 0.9000 . ?
N4' H4'B 0.9000 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 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
S4 As1 S3 112.30(4) . . ?
S4 As1 S2 112.30(4) . . ?
S3 As1 S2 108.93(4) . . ?
S4 As1 S1 111.81(4) . . ?
S3 As1 S1 108.80(4) . . ?
S2 As1 S1 102.18(3) . . ?
N3 Mn1 N2 76.29(10) . . ?
N3 Mn1 N1 101.47(14) . . ?
N2 Mn1 N1 76.62(11) . . ?
N3 Mn1 S1 98.47(7) . 2_566 ?
N2 Mn1 S1 172.09(8) . 2_566 ?
N1 Mn1 S1 98.92(9) . 2_566 ?
N3 Mn1 S2 161.35(8) . . ?
N2 Mn1 S2 94.56(8) . . ?
N1 Mn1 S2 91.94(12) . . ?
S1 Mn1 S2 92.10(3) 2_566 . ?
N3 Mn1 S1 85.91(8) . . ?
N2 Mn1 S1 89.04(7) . . ?
N1 Mn1 S1 161.62(9) . . ?
S1 Mn1 S1 96.56(3) 2_566 . ?
S2 Mn1 S1 77.62(3) . . ?
N4 Mn2 N4 180.0(5) . 2_665 ?
N4 Mn2 N5 100.3(2) . 2_665 ?
N4 Mn2 N5 79.7(2) 2_665 2_665 ?
N4 Mn2 N5 79.7(2) . . ?
N4 Mn2 N5 100.3(2) 2_665 . ?
N5 Mn2 N5 180.00(14) 2_665 . ?
N4 Mn2 N6 96.0(3) . . ?
N4 Mn2 N6 84.0(3) 2_665 . ?
N5 Mn2 N6 102.34(11) 2_665 . ?
N5 Mn2 N6 77.66(11) . . ?
N4 Mn2 N6 84.0(3) . 2_665 ?
N4 Mn2 N6 96.0(3) 2_665 2_665 ?
N5 Mn2 N6 77.66(11) 2_665 2_665 ?
N5 Mn2 N6 102.34(11) . 2_665 ?
N6 Mn2 N6 180.00(14) . 2_665 ?
N4 Mn2 N4' 10.1(6) . . ?
N4 Mn2 N4' 169.9(6) 2_665 . ?
N5 Mn2 N4' 105.0(4) 2_665 . ?
N5 Mn2 N4' 75.0(4) . . ?
N6 Mn2 N4' 86.2(4) . . ?
N6 Mn2 N4' 93.8(4) 2_665 . ?
N4 Mn2 N4' 169.9(6) . 2_665 ?
N4 Mn2 N4' 10.1(6) 2_665 2_665 ?
N5 Mn2 N4' 75.0(4) 2_665 2_665 ?
N5 Mn2 N4' 105.0(4) . 2_665 ?
N6 Mn2 N4' 93.8(4) . 2_665 ?
N6 Mn2 N4' 86.2(4) 2_665 2_665 ?
N4' Mn2 N4' 180.0(8) . 2_665 ?
As1 S2 Mn1 88.22(3) . . ?
As1 S1 Mn1 109.22(4) . 2_566 ?
As1 S1 Mn1 83.37(3) . . ?
Mn1 S1 Mn1 83.44(3) 2_566 . ?
C2 N2 C3 122.2(5) . . ?
C3 N2 C2' 106.4(5) . . ?
C2 N2 Mn1 110.7(4) . . ?
C3 N2 Mn1 110.0(2) . . ?
C2' N2 Mn1 107.3(6) . . ?
C2 N2 H2 102(3) . . ?
C3 N2 H2 108(3) . . ?
C2' N2 H2 123(3) . . ?
Mn1 N2 H2 102(3) . . ?
C4 N3 Mn1 112.7(2) . . ?
C4 N3 H3C 109.1 . . ?
Mn1 N3 H3C 109.1 . . ?
C4 N3 H3D 109.1 . . ?
Mn1 N3 H3D 109.1 . . ?
H3C N3 H3D 107.8 . . ?
C1' N1 Mn1 108.2(4) . . ?
C1 N1 Mn1 108.9(3) . . ?
C1' N1 H1B 124(3) . . ?
C1 N1 H1B 99(3) . . ?
Mn1 N1 H1B 120(3) . . ?
C1' N1 H1A 90(3) . . ?
C1 N1 H1A 122(3) . . ?
Mn1 N1 H1A 108(3) . . ?
H1B N1 H1A 99(4) . . ?
N2 C3 C4 113.0(3) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 112.5(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C8 N6 Mn2 110.3(2) . . ?
C8 N6 H6A 109.6 . . ?
Mn2 N6 H6A 109.6 . . ?
C8 N6 H6B 109.6 . . ?
Mn2 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
N6 C8 C7 111.4(3) . . ?
N6 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N6 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C6 N5 C7 107.8(5) . . ?
C7 N5 C6' 124.5(7) . . ?
C6 N5 Mn2 114.7(4) . . ?
C7 N5 Mn2 107.1(2) . . ?
C6' N5 Mn2 104.8(6) . . ?
C6 N5 H5 109(3) . . ?
C7 N5 H5 107(3) . . ?
C6' N5 H5 103(3) . . ?
Mn2 N5 H5 111(3) . . ?
N5 C7 C8 111.5(3) . . ?
N5 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N5 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C1 C2 110.4(6) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 109.7(5) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C1' C2' 103.7(9) . . ?
N1 C1' H1'A 111.0 . . ?
C2' C1' H1'A 111.0 . . ?
N1 C1' H1'B 111.0 . . ?
C2' C1' H1'B 111.0 . . ?
H1'A C1' H1'B 109.0 . . ?
N2 C2' C1' 112.9(8) . . ?
N2 C2' H2'A 109.0 . . ?
C1' C2' H2'A 109.0 . . ?
N2 C2' H2'B 109.0 . . ?
C1' C2' H2'B 109.0 . . ?
H2'A C2' H2'B 107.8 . . ?
C5 N4 Mn2 105.1(7) . . ?
C5 N4 H4C 110.7 . . ?
Mn2 N4 H4C 110.7 . . ?
C5 N4 H4D 110.7 . . ?
Mn2 N4 H4D 110.7 . . ?
H4C N4 H4D 108.8 . . ?
N5 C6 C5 107.7(6) . . ?
N5 C6 H6C 110.2 . . ?
C5 C6 H6C 110.2 . . ?
N5 C6 H6D 110.2 . . ?
C5 C6 H6D 110.2 . . ?
H6C C6 H6D 108.5 . . ?
N4 C5 C6 119.0(7) . . ?
N4 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
N4 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
N4' C5' C6' 115.3(13) . . ?
N4' C5' H5'A 108.4 . . ?
C6' C5' H5'A 108.4 . . ?
N4' C5' H5'B 108.4 . . ?
C6' C5' H5'B 108.4 . . ?
H5'A C5' H5'B 107.5 . . ?
C5' N4' Mn2 116.1(14) . . ?
C5' N4' H4'A 108.3 . . ?
Mn2 N4' H4'A 108.3 . . ?
C5' N4' H4'B 108.3 . . ?
Mn2 N4' H4'B 108.3 . . ?
H4'A N4' H4'B 107.4 . . ?
N5 C6' C5' 115.1(9) . . ?
N5 C6' H6'A 108.5 . . ?
C5' C6' H6'A 108.5 . . ?
N5 C6' H6'B 108.5 . . ?
C5' C6' H6'B 108.5 . . ?
H6'A C6' H6'B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1056299'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H19 As Mn N4 S4'
_chemical_formula_sum            'C6 H19 As Mn N4 S4'
_chemical_formula_weight         405.35

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'
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'
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   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_chemical_absolute_configuration unk

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

_cell_length_a                   7.7381(9)
_cell_length_b                   10.6536(11)
_cell_length_c                   17.7897(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1466.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4545
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      29.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    3.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9880
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3852
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2427
_reflns_number_gt                2226
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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)+(0.0291P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_number_reflns         2427
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.37122(8) 0.41151(4) 0.12658(3) 0.02888(15) Uani 1 1 d . . .
Mn1 Mn 0.52846(10) 0.22140(7) 0.26817(4) 0.0310(2) Uani 1 1 d . . .
S1 S 0.3728(2) 0.20850(11) 0.14258(7) 0.0311(3) Uani 1 1 d . . .
S2 S 0.4112(2) 0.48695(11) 0.23958(7) 0.0354(4) Uani 1 1 d . . .
S3 S 0.5853(2) 0.45982(13) 0.05488(8) 0.0493(5) Uani 1 1 d . . .
S4 S 0.1344(3) 0.47622(14) 0.07961(11) 0.0649(6) Uani 1 1 d . . .
C1 C 0.3701(9) 0.2960(5) 0.4246(3) 0.0463(15) Uani 1 1 d . . .
H1A H 0.3718 0.2312 0.4628 0.056 Uiso 1 1 calc R . .
H1B H 0.2870 0.3593 0.4397 0.056 Uiso 1 1 calc R . .
N1 N 0.3152(6) 0.2400(5) 0.3515(2) 0.0405(12) Uani 1 1 d . . .
H1C H 0.2313 0.2881 0.3315 0.049 Uiso 1 1 calc R . .
H1D H 0.2700 0.1635 0.3602 0.049 Uiso 1 1 calc R . .
N2 N 0.6643(5) 0.2707(4) 0.3789(2) 0.0351(11) Uani 1 1 d . . .
H2C H 0.6756 0.1992 0.4064 0.042 Uiso 1 1 calc R . .
C2 C 0.5476(8) 0.3552(5) 0.4189(3) 0.0434(15) Uani 1 1 d . . .
H2A H 0.5397 0.4345 0.3923 0.052 Uiso 1 1 calc R . .
H2B H 0.5923 0.3717 0.4689 0.052 Uiso 1 1 calc R . .
N3 N 0.7832(5) 0.3079(3) 0.2278(2) 0.0260(9) Uani 1 1 d . . .
H3C H 0.7590 0.3580 0.1878 0.031 Uiso 1 1 calc R . .
C3 C 0.8378(7) 0.3216(5) 0.3648(3) 0.0405(14) Uani 1 1 d . . .
H3A H 0.9209 0.2535 0.3648 0.049 Uiso 1 1 calc R . .
H3B H 0.8685 0.3789 0.4050 0.049 Uiso 1 1 calc R . .
C4 C 0.8473(8) 0.3903(5) 0.2903(3) 0.0381(14) Uani 1 1 d . . .
H4A H 0.7776 0.4659 0.2927 0.046 Uiso 1 1 calc R . .
H4B H 0.9658 0.4147 0.2804 0.046 Uiso 1 1 calc R . .
N4 N 0.8783(8) 0.2371(4) 0.0654(2) 0.0498(13) Uani 1 1 d . . .
H4C H 0.8496 0.1952 0.0239 0.075 Uiso 1 1 calc R . .
H4D H 0.9849 0.2673 0.0606 0.075 Uiso 1 1 calc R . .
H4E H 0.8046 0.3003 0.0722 0.075 Uiso 1 1 calc R . .
C5 C 0.9148(7) 0.2171(5) 0.2041(3) 0.0337(13) Uani 1 1 d . . .
H5A H 0.9291 0.1547 0.2434 0.040 Uiso 1 1 calc R . .
H5B H 1.0243 0.2603 0.1982 0.040 Uiso 1 1 calc R . .
C6 C 0.8708(9) 0.1510(5) 0.1312(3) 0.0387(13) Uani 1 1 d . . .
H6A H 0.9512 0.0824 0.1235 0.046 Uiso 1 1 calc R . .
H6B H 0.7556 0.1158 0.1349 0.046 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 2.1290(19) . ?
As1 S3 2.1531(16) . ?
As1 S1 2.1814(13) . ?
As1 S2 2.1870(14) . ?
Mn1 N1 2.227(4) . ?
Mn1 N3 2.291(4) . ?
Mn1 N2 2.293(4) . ?
Mn1 S1 2.5420(15) . ?
Mn1 S2 2.5448(15) 3_645 ?
S2 Mn1 2.5448(15) 3_655 ?
C1 N1 1.492(6) . ?
C1 C2 1.514(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 C2 1.461(6) . ?
N2 C3 1.469(7) . ?
N2 H2C 0.9100 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N3 C5 1.467(6) . ?
N3 C4 1.501(6) . ?
N3 H3C 0.9100 . ?
C3 C4 1.515(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N4 C6 1.488(6) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
C5 C6 1.515(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 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
S4 As1 S3 110.63(7) . . ?
S4 As1 S1 112.15(6) . . ?
S3 As1 S1 108.07(6) . . ?
S4 As1 S2 111.32(7) . . ?
S3 As1 S2 110.35(6) . . ?
S1 As1 S2 104.10(5) . . ?
N1 Mn1 N3 144.12(16) . . ?
N1 Mn1 N2 75.39(16) . . ?
N3 Mn1 N2 77.44(15) . . ?
N1 Mn1 S1 103.79(12) . . ?
N3 Mn1 S1 98.86(10) . . ?
N2 Mn1 S1 169.85(12) . . ?
N1 Mn1 S2 105.04(13) . 3_645 ?
N3 Mn1 S2 102.71(10) . 3_645 ?
N2 Mn1 S2 100.80(12) . 3_645 ?
S1 Mn1 S2 89.21(4) . 3_645 ?
As1 S1 Mn1 93.65(5) . . ?
As1 S2 Mn1 109.69(5) . 3_655 ?
N1 C1 C2 111.5(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 N1 Mn1 113.8(4) . . ?
C1 N1 H1C 108.8 . . ?
Mn1 N1 H1C 108.8 . . ?
C1 N1 H1D 108.8 . . ?
Mn1 N1 H1D 108.8 . . ?
H1C N1 H1D 107.7 . . ?
C2 N2 C3 114.9(4) . . ?
C2 N2 Mn1 106.1(3) . . ?
C3 N2 Mn1 110.9(3) . . ?
C2 N2 H2C 108.3 . . ?
C3 N2 H2C 108.3 . . ?
Mn1 N2 H2C 108.3 . . ?
N2 C2 C1 109.6(4) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C5 N3 C4 111.7(4) . . ?
C5 N3 Mn1 115.0(3) . . ?
C4 N3 Mn1 106.7(3) . . ?
C5 N3 H3C 107.7 . . ?
C4 N3 H3C 107.7 . . ?
Mn1 N3 H3C 107.7 . . ?
N2 C3 C4 111.8(4) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 110.4(4) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 N4 H4C 109.5 . . ?
C6 N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C6 N4 H4E 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
N3 C5 C6 113.3(4) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 112.3(4) . . ?
N4 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1056300'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C3 H10 As Mn N2 S4), C6 H20 Mn N4'
_chemical_formula_sum            'C12 H40 As2 Mn3 N8 S8'
_chemical_formula_weight         867.66

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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   6.9676(3)
_cell_length_b                   10.4718(8)
_cell_length_c                   10.9346(8)
_cell_angle_alpha                86.491(6)
_cell_angle_beta                 87.000(5)
_cell_angle_gamma                87.148(5)
_cell_volume                     794.37(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3207
_cell_measurement_theta_min      3.7270
_cell_measurement_theta_max      28.5940

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             437
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5129
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2836
_reflns_number_gt                2570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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)+(0.0438P)²+0.2423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2836
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.24875(5) 0.37402(3) 0.70557(3) 0.02540(13) Uani 1 1 d . . .
Mn1 Mn 0.19282(8) 0.59047(5) 0.40011(5) 0.03138(17) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 1.0000 0.0472(3) Uani 1 2 d S . .
S1 S 0.20266(13) 0.36691(9) 0.51070(8) 0.0291(2) Uani 1 1 d . . .
S2 S 0.50494(12) 0.47276(9) 0.74376(9) 0.0301(2) Uani 1 1 d . . .
S3 S 0.00246(12) 0.49074(10) 0.77241(9) 0.0321(2) Uani 1 1 d . . .
S4 S 0.26083(15) 0.18438(10) 0.78615(10) 0.0428(3) Uani 1 1 d . . .
N1 N 0.2013(4) 0.7913(3) 0.3170(3) 0.0347(7) Uani 1 1 d . . .
H1A H 0.3096 0.7994 0.2692 0.042 Uiso 1 1 calc R . .
H1B H 0.1004 0.8073 0.2693 0.042 Uiso 1 1 calc R . .
N2 N 0.2806(5) 0.7040(3) 0.5529(3) 0.0410(8) Uani 1 1 d . . .
H2A H 0.1877 0.7024 0.6133 0.049 Uiso 1 1 calc R . .
H2B H 0.3886 0.6673 0.5837 0.049 Uiso 1 1 calc R . .
N3 N 0.2560(4) 0.6398(3) 0.9813(3) 0.0338(7) Uani 1 1 d . . .
H3A H 0.1945 0.6266 0.9131 0.041 Uiso 1 1 calc R . .
H3B H 0.1722 0.6296 1.0462 0.041 Uiso 1 1 calc R . .
N4 N 0.6508(5) 0.6801(3) 0.9449(3) 0.0406(8) Uani 1 1 d . . .
H4A H 0.7080 0.7078 1.0097 0.049 Uiso 1 1 calc R . .
H4B H 0.7420 0.6650 0.8855 0.049 Uiso 1 1 calc R . .
C1 C 0.1952(7) 0.8855(4) 0.4113(4) 0.0480(11) Uani 1 1 d . . .
H1C H 0.0624 0.8905 0.4455 0.058 Uiso 1 1 calc R . .
C2 C 0.3149(7) 0.8381(4) 0.5126(5) 0.0567(13) Uani 1 1 d . . .
H2C H 0.2883 0.8916 0.5814 0.068 Uiso 1 1 calc R . .
H2D H 0.4494 0.8451 0.4865 0.068 Uiso 1 1 calc R . .
C3 C 0.2397(7) 1.0190(4) 0.3617(5) 0.0568(13) Uani 1 1 d . . .
H3C H 0.1554 1.0452 0.2972 0.085 Uiso 1 1 calc R . .
H3D H 0.3708 1.0197 0.3301 0.085 Uiso 1 1 calc R . .
H3E H 0.2211 1.0771 0.4264 0.085 Uiso 1 1 calc R . .
C4 C 0.3251(7) 0.7711(4) 0.9738(5) 0.0524(12) Uani 1 1 d . . .
H4C H 0.3522 0.7909 1.0575 0.063 Uiso 1 1 calc R . .
C5 C 0.5094(6) 0.7771(4) 0.9004(5) 0.0536(12) Uani 1 1 d . . .
H5A H 0.4868 0.7642 0.8153 0.064 Uiso 1 1 calc R . .
H5B H 0.5598 0.8613 0.9042 0.064 Uiso 1 1 calc R . .
C6 C 0.1698(8) 0.8683(5) 0.9308(7) 0.093(2) Uani 1 1 d . . .
H6A H 0.0562 0.8600 0.9837 0.140 Uiso 1 1 calc R . .
H6B H 0.1403 0.8530 0.8484 0.140 Uiso 1 1 calc R . .
H6C H 0.2150 0.9532 0.9333 0.140 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 2.1222(11) . ?
As1 S1 2.1777(10) . ?
As1 S3 2.1777(10) . ?
As1 S2 2.1782(9) . ?
Mn1 N2 2.237(3) . ?
Mn1 N1 2.242(3) . ?
Mn1 S1 2.5678(11) . ?
Mn1 S3 2.5909(11) 2_566 ?
Mn1 S2 2.6438(11) 2_666 ?
Mn1 S1 2.8971(11) 2_566 ?
Mn2 N3 2.197(3) 2_667 ?
Mn2 N3 2.197(3) . ?
Mn2 N4 2.240(3) 2_667 ?
Mn2 N4 2.240(3) . ?
Mn2 S2 2.8320(10) 2_667 ?
Mn2 S2 2.8320(10) . ?
S1 Mn1 2.8971(11) 2_566 ?
S2 Mn1 2.6438(11) 2_666 ?
S3 Mn1 2.5909(11) 2_566 ?
N1 C1 1.468(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.473(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C4 1.476(5) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C5 1.459(5) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.468(6) . ?
C1 C3 1.509(6) . ?
C1 H1C 0.9800 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C4 C5 1.480(6) . ?
C4 C6 1.521(6) . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 S1 108.87(4) . . ?
S4 As1 S3 113.62(4) . . ?
S1 As1 S3 103.34(4) . . ?
S4 As1 S2 110.49(4) . . ?
S1 As1 S2 113.69(4) . . ?
S3 As1 S2 106.73(4) . . ?
N2 Mn1 N1 76.02(12) . . ?
N2 Mn1 S1 98.96(9) . . ?
N1 Mn1 S1 174.70(8) . . ?
N2 Mn1 S3 161.81(9) . 2_566 ?
N1 Mn1 S3 94.31(8) . 2_566 ?
S1 Mn1 S3 90.98(3) . 2_566 ?
N2 Mn1 S2 110.52(9) . 2_666 ?
N1 Mn1 S2 88.95(9) . 2_666 ?
S1 Mn1 S2 91.28(3) . 2_666 ?
S3 Mn1 S2 84.28(3) 2_566 2_666 ?
N2 Mn1 S1 87.94(9) . 2_566 ?
N1 Mn1 S1 91.43(9) . 2_566 ?
S1 Mn1 S1 90.07(3) . 2_566 ?
S3 Mn1 S1 76.78(3) 2_566 2_566 ?
S2 Mn1 S1 161.03(3) 2_666 2_566 ?
N3 Mn2 N3 180.000(1) 2_667 . ?
N3 Mn2 N4 78.53(12) 2_667 2_667 ?
N3 Mn2 N4 101.47(12) . 2_667 ?
N3 Mn2 N4 101.47(12) 2_667 . ?
N3 Mn2 N4 78.53(12) . . ?
N4 Mn2 N4 180.000(1) 2_667 . ?
N3 Mn2 S2 88.84(9) 2_667 2_667 ?
N3 Mn2 S2 91.16(9) . 2_667 ?
N4 Mn2 S2 83.60(9) 2_667 2_667 ?
N4 Mn2 S2 96.40(9) . 2_667 ?
N3 Mn2 S2 91.16(9) 2_667 . ?
N3 Mn2 S2 88.84(9) . . ?
N4 Mn2 S2 96.40(9) 2_667 . ?
N4 Mn2 S2 83.60(9) . . ?
S2 Mn2 S2 180.0 2_667 . ?
As1 S1 Mn1 112.23(4) . . ?
As1 S1 Mn1 80.92(3) . 2_566 ?
Mn1 S1 Mn1 89.93(3) . 2_566 ?
As1 S2 Mn1 112.99(4) . 2_666 ?
As1 S2 Mn2 107.67(3) . . ?
Mn1 S2 Mn2 126.63(3) 2_666 . ?
As1 S3 Mn1 88.43(4) . 2_566 ?
C1 N1 Mn1 111.7(2) . . ?
C1 N1 H1A 109.3 . . ?
Mn1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
Mn1 N1 H1B 109.3 . . ?
H1A N1 H1B 107.9 . . ?
C2 N2 Mn1 112.3(3) . . ?
C2 N2 H2A 109.1 . . ?
Mn1 N2 H2A 109.1 . . ?
C2 N2 H2B 109.1 . . ?
Mn1 N2 H2B 109.1 . . ?
H2A N2 H2B 107.9 . . ?
C4 N3 Mn2 110.0(2) . . ?
C4 N3 H3A 109.7 . . ?
Mn2 N3 H3A 109.7 . . ?
C4 N3 H3B 109.7 . . ?
Mn2 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C5 N4 Mn2 108.6(2) . . ?
C5 N4 H4A 110.0 . . ?
Mn2 N4 H4A 110.0 . . ?
C5 N4 H4B 110.0 . . ?
Mn2 N4 H4B 110.0 . . ?
H4A N4 H4B 108.3 . . ?
N1 C1 C2 110.0(4) . . ?
N1 C1 C3 113.7(4) . . ?
C2 C1 C3 113.4(4) . . ?
N1 C1 H1C 106.4 . . ?
C2 C1 H1C 106.4 . . ?
C3 C1 H1C 106.4 . . ?
C1 C2 N2 112.6(4) . . ?
C1 C2 H2C 109.1 . . ?
N2 C2 H2C 109.1 . . ?
C1 C2 H2D 109.1 . . ?
N2 C2 H2D 109.1 . . ?
H2C C2 H2D 107.8 . . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N3 C4 C5 110.5(4) . . ?
N3 C4 C6 111.3(4) . . ?
C5 C4 C6 114.2(4) . . ?
N3 C4 H4C 106.8 . . ?
C5 C4 H4C 106.8 . . ?
C6 C4 H4C 106.8 . . ?
N4 C5 C4 111.5(3) . . ?
N4 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.095
