# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1569324'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 Mn7 N6 O6 Se8 Sn2'
_chemical_formula_sum            'C12 H36 Mn7 N6 O6 Se8 Sn2'
_chemical_formula_weight         1614.15

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8856(10)
_cell_length_b                   19.3543(11)
_cell_length_c                   12.4314(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3581.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18422
_cell_measurement_theta_min      2.998
_cell_measurement_theta_max      25.359

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.993
_exptl_crystal_F_000             2980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.918
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            18422
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3264
_reflns_number_gt                2463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-2016/6
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3264
_refine_ls_number_parameters     197
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.02235(3) 0.65070(2) 0.18188(4) 0.01436(13) Uani 1 1 d . . . . .
Mn1 Mn -0.00940(7) 0.82947(5) 0.08181(9) 0.0175(3) Uani 1 1 d . . . . .
Mn2 Mn 0.01295(8) 0.82553(5) 0.38727(8) 0.0195(3) Uani 1 1 d . . . . .
Mn3 Mn 0.02436(7) 0.96399(5) 0.23741(8) 0.0144(2) Uani 1 1 d . . . . .
Mn4 Mn 0.000000 1.000000 0.500000 0.0134(3) Uani 1 2 d S . P . .
O1 O -0.0513(3) 0.8639(2) 0.2472(3) 0.0180(11) Uani 1 1 d . . . . .
O2 O 0.0765(3) 0.9345(2) 0.3894(3) 0.0137(10) Uani 1 1 d . . . . .
O3 O 0.0433(3) 0.9249(2) 0.0847(4) 0.0173(11) Uani 1 1 d . . . . .
Se1 Se -0.04187(5) 0.69108(3) 0.35841(5) 0.01700(18) Uani 1 1 d . . . . .
Se2 Se 0.10525(5) 0.53695(3) 0.18538(5) 0.01437(17) Uani 1 1 d . . . . .
Se3 Se -0.09656(5) 0.62473(3) 0.04020(5) 0.01628(17) Uani 1 1 d . . . . .
Se4 Se 0.11983(5) 0.74325(4) 0.10372(6) 0.02238(19) Uani 1 1 d . . . . .
N1 N -0.1547(4) 0.8081(3) 0.0816(5) 0.0275(16) Uani 1 1 d . . . . .
H1A H -0.183611 0.841032 0.042374 0.033 Uiso 0.528(16) 1 calc R U P A 1
H1B H -0.165111 0.766433 0.050197 0.033 Uiso 0.528(16) 1 calc R U P A 1
H1C H -0.178381 0.813098 0.014557 0.033 Uiso 0.472(16) 1 calc R U P A 2
H1D H -0.166470 0.764732 0.105957 0.033 Uiso 0.472(16) 1 calc R U P A 2
N2 N 0.1550(4) 0.8071(3) 0.3519(5) 0.0236(15) Uani 1 1 d . . . . .
H2C H 0.180525 0.785051 0.408826 0.028 Uiso 1 1 calc R U . . .
H2D H 0.159140 0.778641 0.293844 0.028 Uiso 1 1 calc R U . . .
N3 N 0.1461(4) 1.0247(3) 0.1803(4) 0.0181(13) Uani 1 1 d . . . . .
H3C H 0.141810 1.069754 0.200428 0.022 Uiso 1 1 calc R U . . .
H3D H 0.197535 1.006637 0.208184 0.022 Uiso 1 1 calc R U . . .
C1 C -0.1448(5) 0.8635(4) 0.2564(7) 0.034(2) Uani 1 1 d D . . . .
H1E H -0.168056 0.908768 0.232070 0.041 Uiso 0.528(16) 1 calc R U P A 1
H1F H -0.160737 0.858184 0.333218 0.041 Uiso 0.528(16) 1 calc R U P A 1
H1G H -0.162456 0.821687 0.297110 0.041 Uiso 0.472(16) 1 calc R U P A 2
H1H H -0.162993 0.904092 0.299542 0.041 Uiso 0.472(16) 1 calc R U P A 2
C2 C -0.1908(9) 0.8077(7) 0.1935(9) 0.018(4) Uani 0.528(16) 1 d D U P A 1
H2A H -0.179684 0.762203 0.227418 0.021 Uiso 0.528(16) 1 calc R U P A 1
H2B H -0.256451 0.815969 0.192431 0.021 Uiso 0.528(16) 1 calc R U P A 1
C2' C -0.1927(11) 0.8644(9) 0.1609(10) 0.025(4) Uani 0.472(16) 1 d D U P A 2
H2'A H -0.188035 0.910700 0.127395 0.030 Uiso 0.472(16) 1 calc R U P A 2
H2'B H -0.256951 0.855090 0.175708 0.030 Uiso 0.472(16) 1 calc R U P A 2
C3 C 0.1712(5) 0.9273(4) 0.4026(5) 0.0188(16) Uani 1 1 d . . . . .
H3A H 0.185014 0.915617 0.478345 0.023 Uiso 1 1 calc R U . . .
H3B H 0.201263 0.971513 0.385148 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2062(5) 0.8710(4) 0.3296(5) 0.0191(16) Uani 1 1 d . . . . .
H4A H 0.198580 0.884678 0.253374 0.023 Uiso 1 1 calc R U . . .
H4B H 0.270992 0.863261 0.343145 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1215(5) 0.9460(3) 0.0297(5) 0.0197(17) Uani 1 1 d . . . . .
H5A H 0.111050 0.943801 -0.048901 0.024 Uiso 1 1 calc R U . . .
H5B H 0.171712 0.914454 0.047424 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1455(5) 1.0183(4) 0.0614(5) 0.0208(17) Uani 1 1 d . . . . .
H6A H 0.205584 1.030183 0.032540 0.025 Uiso 1 1 calc R U . . .
H6B H 0.101335 1.051039 0.030577 0.025 Uiso 1 1 calc R U . . .


_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
Sn1 Se4 2.5017(8) . ?
Sn1 Se1 2.5180(8) . ?
Sn1 Se2 2.5241(8) . ?
Sn1 Se3 2.5471(8) . ?
Mn1 O3 2.008(4) . ?
Mn1 N1 2.202(6) . ?
Mn1 O1 2.250(4) . ?
Mn1 Se4 2.5611(13) . ?
Mn1 Se1 2.8468(13) 7_575 ?
Mn2 O1 2.121(5) . ?
Mn2 N2 2.189(6) . ?
Mn2 O2 2.312(5) . ?
Mn2 Se3 2.6831(13) 7_576 ?
Mn2 Se1 2.7506(13) . ?
Mn3 O3 2.063(4) . ?
Mn3 O2 2.121(4) . ?
Mn3 O1 2.244(5) . ?
Mn3 N3 2.273(6) . ?
Mn3 Se2 2.5765(12) 3 ?
Mn4 O2 2.190(4) 5_576 ?
Mn4 O2 2.190(4) . ?
Mn4 Se3 2.8536(7) 7_576 ?
Mn4 Se3 2.8536(7) 3 ?
Mn4 Se2 2.8769(7) 7_576 ?
Mn4 Se2 2.8769(7) 3 ?
O1 C1 1.395(9) . ?
O2 C3 1.427(8) . ?
O3 C5 1.410(8) . ?
N1 C2 1.491(13) . ?
N1 C2' 1.575(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 C4 1.479(9) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C6 1.483(9) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C1 C2' 1.385(13) . ?
C1 C2 1.499(12) . ?
C1 H1E 0.9900 . ?
C1 H1F 0.9900 . ?
C1 H1G 0.9900 . ?
C1 H1H 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3 C4 1.510(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.498(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
Se4 Sn1 Se1 109.66(3) . . ?
Se4 Sn1 Se2 110.34(3) . . ?
Se1 Sn1 Se2 116.18(3) . . ?
Se4 Sn1 Se3 106.01(3) . . ?
Se1 Sn1 Se3 113.58(3) . . ?
Se2 Sn1 Se3 100.34(3) . . ?
O3 Mn1 N1 123.8(2) . . ?
O3 Mn1 O1 79.59(18) . . ?
N1 Mn1 O1 77.53(19) . . ?
O3 Mn1 Se4 107.69(15) . . ?
N1 Mn1 Se4 128.01(18) . . ?
O1 Mn1 Se4 107.72(13) . . ?
O3 Mn1 Se1 102.26(13) . 7_575 ?
N1 Mn1 Se1 78.81(15) . 7_575 ?
O1 Mn1 Se1 152.35(13) . 7_575 ?
Se4 Mn1 Se1 98.06(4) . 7_575 ?
O1 Mn2 N2 109.1(2) . . ?
O1 Mn2 O2 82.78(17) . . ?
N2 Mn2 O2 75.84(19) . . ?
O1 Mn2 Se3 100.46(13) . 7_576 ?
N2 Mn2 Se3 141.97(17) . 7_576 ?
O2 Mn2 Se3 85.01(11) . 7_576 ?
O1 Mn2 Se1 95.20(13) . . ?
N2 Mn2 Se1 96.11(15) . . ?
O2 Mn2 Se1 170.41(12) . . ?
Se3 Mn2 Se1 104.58(4) 7_576 . ?
O3 Mn3 O2 132.16(18) . . ?
O3 Mn3 O1 78.61(17) . . ?
O2 Mn3 O1 84.43(17) . . ?
O3 Mn3 N3 78.04(19) . . ?
O2 Mn3 N3 97.22(19) . . ?
O1 Mn3 N3 149.69(19) . . ?
O3 Mn3 Se2 130.26(14) . 3 ?
O2 Mn3 Se2 95.14(13) . 3 ?
O1 Mn3 Se2 94.39(12) . 3 ?
N3 Mn3 Se2 115.48(15) . 3 ?
O2 Mn4 O2 180.00(19) 5_576 . ?
O2 Mn4 Se3 96.77(12) 5_576 7_576 ?
O2 Mn4 Se3 83.23(12) . 7_576 ?
O2 Mn4 Se3 83.23(12) 5_576 3 ?
O2 Mn4 Se3 96.77(12) . 3 ?
Se3 Mn4 Se3 180.00(3) 7_576 3 ?
O2 Mn4 Se2 85.65(11) 5_576 7_576 ?
O2 Mn4 Se2 94.35(11) . 7_576 ?
Se3 Mn4 Se2 85.625(19) 7_576 7_576 ?
Se3 Mn4 Se2 94.375(19) 3 7_576 ?
O2 Mn4 Se2 94.35(11) 5_576 3 ?
O2 Mn4 Se2 85.65(11) . 3 ?
Se3 Mn4 Se2 94.375(19) 7_576 3 ?
Se3 Mn4 Se2 85.625(19) 3 3 ?
Se2 Mn4 Se2 180.0 7_576 3 ?
C1 O1 Mn2 112.4(4) . . ?
C1 O1 Mn3 120.7(4) . . ?
Mn2 O1 Mn3 96.92(18) . . ?
C1 O1 Mn1 110.4(4) . . ?
Mn2 O1 Mn1 121.4(2) . . ?
Mn3 O1 Mn1 93.83(17) . . ?
C3 O2 Mn3 119.4(4) . . ?
C3 O2 Mn4 119.9(4) . . ?
Mn3 O2 Mn4 102.31(18) . . ?
C3 O2 Mn2 108.4(4) . . ?
Mn3 O2 Mn2 94.91(17) . . ?
Mn4 O2 Mn2 108.82(19) . . ?
C5 O3 Mn1 125.5(4) . . ?
C5 O3 Mn3 117.0(4) . . ?
Mn1 O3 Mn3 107.5(2) . . ?
Sn1 Se1 Mn2 107.14(3) . . ?
Sn1 Se1 Mn1 137.94(4) . 7_576 ?
Mn2 Se1 Mn1 87.39(4) . 7_576 ?
Sn1 Se2 Mn3 96.80(3) . 3_545 ?
Sn1 Se2 Mn4 86.38(2) . 3_545 ?
Mn3 Se2 Mn4 75.78(3) 3_545 3_545 ?
Sn1 Se3 Mn2 89.82(3) . 7_575 ?
Sn1 Se3 Mn4 86.45(2) . 3_545 ?
Mn2 Se3 Mn4 82.73(3) 7_575 3_545 ?
Sn1 Se4 Mn1 94.14(4) . . ?
C2 N1 Mn1 110.7(6) . . ?
C2' N1 Mn1 102.9(7) . . ?
C2 N1 H1A 109.5 . . ?
Mn1 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
Mn1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C2' N1 H1C 111.2 . . ?
Mn1 N1 H1C 111.2 . . ?
C2' N1 H1D 111.2 . . ?
Mn1 N1 H1D 111.2 . . ?
H1C N1 H1D 109.1 . . ?
C4 N2 Mn2 113.6(4) . . ?
C4 N2 H2C 108.9 . . ?
Mn2 N2 H2C 108.9 . . ?
C4 N2 H2D 108.9 . . ?
Mn2 N2 H2D 108.9 . . ?
H2C N2 H2D 107.7 . . ?
C6 N3 Mn3 105.3(4) . . ?
C6 N3 H3C 110.7 . . ?
Mn3 N3 H3C 110.7 . . ?
C6 N3 H3D 110.7 . . ?
Mn3 N3 H3D 110.7 . . ?
H3C N3 H3D 108.8 . . ?
C2' C1 O1 116.4(9) . . ?
O1 C1 C2 114.7(7) . . ?
O1 C1 H1E 108.6 . . ?
C2 C1 H1E 108.6 . . ?
O1 C1 H1F 108.6 . . ?
C2 C1 H1F 108.6 . . ?
H1E C1 H1F 107.6 . . ?
C2' C1 H1G 108.2 . . ?
O1 C1 H1G 108.2 . . ?
C2' C1 H1H 108.2 . . ?
O1 C1 H1H 108.2 . . ?
H1G C1 H1H 107.3 . . ?
N1 C2 C1 108.5(9) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C1 C2' N1 110.0(11) . . ?
C1 C2' H2'A 109.7 . . ?
N1 C2' H2'A 109.7 . . ?
C1 C2' H2'B 109.7 . . ?
N1 C2' H2'B 109.7 . . ?
H2'A C2' H2'B 108.2 . . ?
O2 C3 C4 110.0(5) . . ?
O2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 108.2(6) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C6 109.9(5) . . ?
O3 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O3 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 109.9(5) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?

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
Mn2 O1 C1 C2' -158.6(9) . . . . ?
Mn3 O1 C1 C2' 88.0(10) . . . . ?
Mn1 O1 C1 C2' -19.6(11) . . . . ?
Mn2 O1 C1 C2 -105.4(8) . . . . ?
Mn3 O1 C1 C2 141.3(7) . . . . ?
Mn1 O1 C1 C2 33.6(9) . . . . ?
Mn1 N1 C2 C1 38.2(10) . . . . ?
O1 C1 C2 N1 -48.8(12) . . . . ?
O1 C1 C2' N1 48.6(14) . . . . ?
Mn1 N1 C2' C1 -50.6(12) . . . . ?
Mn3 O2 C3 C4 -62.1(6) . . . . ?
Mn4 O2 C3 C4 170.6(4) . . . . ?
Mn2 O2 C3 C4 44.8(6) . . . . ?
Mn2 N2 C4 C3 36.9(7) . . . . ?
O2 C3 C4 N2 -54.9(7) . . . . ?
Mn1 O3 C5 C6 -173.5(4) . . . . ?
Mn3 O3 C5 C6 -32.6(7) . . . . ?
Mn3 N3 C6 C5 -41.3(6) . . . . ?
O3 C5 C6 N3 49.8(8) . . . . ?

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 H1B Se3 0.91 2.93 3.690(7) 142.2 .
N1 H1C Se1 0.91 2.81 3.244(6) 110.5 7_575
N1 H1B Se3 0.91 2.93 3.690(7) 142.2 .
N2 H2C Se4 0.91 2.64 3.321(6) 131.9 7_576
N2 H2D Se4 0.91 2.53 3.364(6) 152.8 .
N3 H3C Se1 0.91 2.87 3.607(6) 138.6 3
N3 H3D Se2 0.91 3.07 3.889(6) 151.1 2_565
C1 H1F Se3 0.99 2.76 3.608(8) 143.4 7_576
C1 H1H Se2 0.99 2.72 3.485(8) 134.6 3
C2 H2B Se3 0.99 3.11 3.919(13) 139.6 2_465
C2 H2A Se1 0.99 2.96 3.770(13) 139.8 .
C2' H2'B Se3 0.99 2.78 3.483(14) 128.2 2_465
C3 H3A Se2 0.99 2.98 3.715(7) 132.0 7_576
C6 H6B O3 0.99 2.63 3.523(9) 150.3 5_575
C6 H6B Se1 0.99 3.17 3.815(7) 124.3 3

_refine_diff_density_max         0.860
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.194

