# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C10N10H44Mn3Ga2Sn2S10O2
_audit_block_doi                 10.5517/cc130zps
_database_code_depnum_ccdc_archive 'CCDC 1013845'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H44 Ga2 Mn3 N10 O2 S10 Sn2'
_chemical_formula_weight         1198.79

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'
Ga Ga 0.2307 1.6083 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   I222

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

_cell_length_a                   10.9793(18)
_cell_length_b                   16.526(3)
_cell_length_c                   22.757(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4129.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5700
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2348
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24211
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4742
_reflns_number_gt                4063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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. 

DFIX 0.85 0.01 O1 H1
DFIX 0.85 0.01 O1 H2
DFIX 1.35 H1 H2
;

_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)+(0.0590P)²+1.5322P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     189
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_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
Sn1 Sn 0.26038(3) 0.83806(2) 0.884025(15) 0.02827(11) Uani 1 1 d . . .
Ga3 Ga 0.25905(8) 1.0000 1.0000 0.0229(3) Uani 0.865(4) 2 d SP . .
Mn3 Mn 0.25905(8) 1.0000 1.0000 0.0229(3) Uani 0.14 2 d SP . .
Ga2 Ga 0.5000 1.16555(6) 1.0000 0.0277(4) Uani 0.510(4) 2 d SP . .
Mn2 Mn 0.5000 1.16555(6) 1.0000 0.0277(4) Uani 0.49 2 d SP . .
Ga1 Ga 0.5000 1.0000 0.88184(4) 0.0291(4) Uani 0.624(4) 2 d SP . .
Mn1 Mn 0.5000 1.0000 0.88184(4) 0.0291(4) Uani 0.38 2 d SP . .
S1 S 0.37481(12) 1.08253(8) 0.94033(5) 0.0264(3) Uani 1 1 d . . .
S2 S 0.13271(12) 0.92550(8) 0.94173(6) 0.0299(3) Uani 1 1 d . . .
S3 S 0.37441(16) 0.74844(10) 0.94594(8) 0.0464(4) Uani 1 1 d . . .
S4 S 0.39382(16) 0.91324(11) 0.82113(7) 0.0473(4) Uani 1 1 d . . .
Mn4 Mn -0.10068(8) 0.77118(6) 0.84430(4) 0.0356(2) Uani 1 1 d . . .
S5 S 0.13123(14) 0.76045(11) 0.82408(7) 0.0462(4) Uani 1 1 d . . .
N3 N -0.1237(5) 0.9065(3) 0.8419(3) 0.0479(14) Uani 1 1 d . . .
H3A H -0.1834 0.9211 0.8668 0.057 Uiso 1 1 calc R . .
H3B H -0.0542 0.9304 0.8537 0.057 Uiso 1 1 calc R . .
N1 N -0.1261(5) 0.6353(3) 0.8308(2) 0.0460(13) Uani 1 1 d . . .
H1A H -0.0890 0.6203 0.7973 0.055 Uiso 1 1 calc R . .
H1B H -0.0907 0.6085 0.8607 0.055 Uiso 1 1 calc R . .
N4 N -0.1132(5) 0.7995(4) 0.7457(2) 0.0494(14) Uani 1 1 d . . .
H4A H -0.0522 0.7745 0.7265 0.059 Uiso 1 1 calc R . .
H4B H -0.1842 0.7807 0.7314 0.059 Uiso 1 1 calc R . .
N2 N -0.3095(5) 0.7513(4) 0.8473(3) 0.0566(16) Uani 1 1 d . . .
H2A H -0.3437 0.7844 0.8740 0.068 Uiso 1 1 calc R . .
H2B H -0.3427 0.7618 0.8120 0.068 Uiso 1 1 calc R . .
C2 C -0.3302(7) 0.6673(5) 0.8634(4) 0.063(2) Uani 1 1 d . . .
H2C H -0.4155 0.6541 0.8578 0.076 Uiso 1 1 calc R . .
H2D H -0.3108 0.6597 0.9046 0.076 Uiso 1 1 calc R . .
C4 C -0.1057(13) 0.8846(6) 0.7364(4) 0.092(3) Uani 1 1 d . . .
H4C H -0.1490 0.8976 0.7004 0.110 Uiso 1 1 calc R . .
H4D H -0.0209 0.8989 0.7305 0.110 Uiso 1 1 calc R . .
C3 C -0.1538(13) 0.9339(6) 0.7829(4) 0.105(4) Uani 1 1 d . . .
H3C H -0.2417 0.9358 0.7791 0.126 Uiso 1 1 calc R . .
H3D H -0.1235 0.9887 0.7780 0.126 Uiso 1 1 calc R . .
N5 N -0.0856(5) 0.7699(3) 0.9442(2) 0.0410(12) Uani 1 1 d . . .
H5A H -0.0520 0.8169 0.9560 0.049 Uiso 1 1 calc R . .
H5B H -0.1610 0.7673 0.9595 0.049 Uiso 1 1 calc R . .
C5 C -0.0127(8) 0.7025(4) 0.9678(3) 0.0512(17) Uani 1 1 d . . .
H5C H 0.0647 0.7019 0.9473 0.061 Uiso 1 1 calc . . .
H5D H -0.0543 0.6524 0.9583 0.061 Uiso 1 1 calc . . .
C1 C -0.2552(7) 0.6130(4) 0.8278(4) 0.062(2) Uani 1 1 d . . .
H1C H -0.2653 0.5579 0.8417 0.075 Uiso 1 1 calc R . .
H1D H -0.2823 0.6151 0.7873 0.075 Uiso 1 1 calc R . .
O1 O 0.1989(19) 0.5822(9) 0.8856(8) 0.147(9) Uani 0.65(3) 1 d PD . .
H1 H 0.248(14) 0.586(8) 0.914(6) 0.176 Uiso 1 1 d D . .
H2 H 0.189(14) 0.631(3) 0.874(6) 0.176 Uiso 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
Sn1 S5 2.3489(15) . ?
Sn1 S4 2.3955(17) . ?
Sn1 S3 2.3972(16) . ?
Sn1 S2 2.4037(14) . ?
Ga3 S2 2.2800(14) . ?
Ga3 S2 2.2801(14) 4_577 ?
Ga3 S1 2.3065(14) 4_577 ?
Ga3 S1 2.3065(14) . ?
Ga2 S3 2.3314(18) 2_675 ?
Ga2 S3 2.3314(18) 4_577 ?
Ga2 S1 2.3697(14) 3_657 ?
Ga2 S1 2.3697(14) . ?
Ga1 S4 2.3073(18) 2_675 ?
Ga1 S4 2.3073(18) . ?
Ga1 S1 2.3497(14) . ?
Ga1 S1 2.3498(14) 2_675 ?
S3 Mn2 2.3314(18) 2_675 ?
S3 Ga2 2.3314(18) 2_675 ?
Mn4 N3 2.251(5) . ?
Mn4 N5 2.279(5) . ?
Mn4 N1 2.283(5) . ?
Mn4 N4 2.296(5) . ?
Mn4 N2 2.317(6) . ?
Mn4 S5 2.5936(18) . ?
N3 C3 1.455(11) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N1 C1 1.466(9) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N4 C4 1.426(10) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N2 C2 1.453(10) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C2 C1 1.462(10) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C4 C3 1.436(13) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
N5 C5 1.473(8) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C5 C5 1.491(12) 3_557 ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
O1 H1 0.851(10) . ?

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
S5 Sn1 S4 107.78(6) . . ?
S5 Sn1 S3 108.62(7) . . ?
S4 Sn1 S3 110.63(7) . . ?
S5 Sn1 S2 107.07(5) . . ?
S4 Sn1 S2 111.80(6) . . ?
S3 Sn1 S2 110.78(6) . . ?
S2 Ga3 S2 105.06(8) . 4_577 ?
S2 Ga3 S1 111.00(5) . 4_577 ?
S2 Ga3 S1 108.19(5) 4_577 4_577 ?
S2 Ga3 S1 108.19(5) . . ?
S2 Ga3 S1 111.00(5) 4_577 . ?
S1 Ga3 S1 113.12(8) 4_577 . ?
S3 Ga2 S3 104.86(9) 2_675 4_577 ?
S3 Ga2 S1 108.20(5) 2_675 3_657 ?
S3 Ga2 S1 113.18(6) 4_577 3_657 ?
S3 Ga2 S1 113.18(6) 2_675 . ?
S3 Ga2 S1 108.20(5) 4_577 . ?
S1 Ga2 S1 109.25(8) 3_657 . ?
S4 Ga1 S4 106.43(9) 2_675 . ?
S4 Ga1 S1 105.90(6) 2_675 . ?
S4 Ga1 S1 113.85(6) . . ?
S4 Ga1 S1 113.85(6) 2_675 2_675 ?
S4 Ga1 S1 105.90(6) . 2_675 ?
S1 Ga1 S1 111.00(7) . 2_675 ?
Ga3 S1 Ga1 108.21(5) . . ?
Ga3 S1 Ga2 108.94(5) . . ?
Ga1 S1 Ga2 108.74(5) . . ?
Ga3 S2 Sn1 106.71(6) . . ?
Mn2 S3 Ga2 0.00(4) 2_675 2_675 ?
Mn2 S3 Sn1 104.02(7) 2_675 . ?
Ga2 S3 Sn1 104.02(7) 2_675 . ?
Ga1 S4 Sn1 105.88(7) . . ?
N3 Mn4 N5 92.4(2) . . ?
N3 Mn4 N1 163.7(2) . . ?
N5 Mn4 N1 97.7(2) . . ?
N3 Mn4 N4 76.5(2) . . ?
N5 Mn4 N4 168.8(2) . . ?
N1 Mn4 N4 93.5(2) . . ?
N3 Mn4 N2 91.8(2) . . ?
N5 Mn4 N2 92.4(2) . . ?
N1 Mn4 N2 75.1(2) . . ?
N4 Mn4 N2 89.9(2) . . ?
N3 Mn4 S5 100.00(16) . . ?
N5 Mn4 S5 96.02(15) . . ?
N1 Mn4 S5 91.67(15) . . ?
N4 Mn4 S5 84.23(16) . . ?
N2 Mn4 S5 165.23(16) . . ?
Sn1 S5 Mn4 116.89(6) . . ?
C3 N3 Mn4 110.9(5) . . ?
C3 N3 H3A 109.4 . . ?
Mn4 N3 H3A 109.4 . . ?
C3 N3 H3B 109.4 . . ?
Mn4 N3 H3B 109.4 . . ?
H3A N3 H3B 108.0 . . ?
C1 N1 Mn4 111.8(4) . . ?
C1 N1 H1A 109.2 . . ?
Mn4 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
Mn4 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C4 N4 Mn4 110.1(5) . . ?
C4 N4 H4A 109.6 . . ?
Mn4 N4 H4A 109.6 . . ?
C4 N4 H4B 109.6 . . ?
Mn4 N4 H4B 109.6 . . ?
H4A N4 H4B 108.2 . . ?
C2 N2 Mn4 107.3(4) . . ?
C2 N2 H2A 110.3 . . ?
Mn4 N2 H2A 110.3 . . ?
C2 N2 H2B 110.3 . . ?
Mn4 N2 H2B 110.3 . . ?
H2A N2 H2B 108.5 . . ?
N2 C2 C1 111.1(6) . . ?
N2 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N2 C2 H2D 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
N4 C4 C3 115.4(9) . . ?
N4 C4 H4C 108.4 . . ?
C3 C4 H4C 108.4 . . ?
N4 C4 H4D 108.4 . . ?
C3 C4 H4D 108.4 . . ?
H4C C4 H4D 107.5 . . ?
C4 C3 N3 114.8(8) . . ?
C4 C3 H3C 108.6 . . ?
N3 C3 H3C 108.6 . . ?
C4 C3 H3D 108.6 . . ?
N3 C3 H3D 108.6 . . ?
H3C C3 H3D 107.5 . . ?
C5 N5 Mn4 114.2(4) . . ?
C5 N5 H5A 108.7 . . ?
Mn4 N5 H5A 108.7 . . ?
C5 N5 H5B 108.7 . . ?
Mn4 N5 H5B 108.7 . . ?
H5A N5 H5B 107.6 . . ?
N5 C5 C5 117.4(5) . 3_557 ?
N5 C5 H5C 108.0 . . ?
C5 C5 H5C 108.0 3_557 . ?
N5 C5 H5D 108.0 . . ?
C5 C5 H5D 108.0 3_557 . ?
H5C C5 H5D 107.2 . . ?
N1 C1 C2 111.4(6) . . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?

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
S2 Ga3 S1 Ga1 -64.78(7) . . . . ?
S2 Ga3 S1 Ga1 -179.55(5) 4_577 . . . ?
S1 Ga3 S1 Ga1 58.62(4) 4_577 . . . ?
S2 Ga3 S1 Ga2 177.15(5) . . . . ?
S2 Ga3 S1 Ga2 62.38(7) 4_577 . . . ?
S1 Ga3 S1 Ga2 -59.45(4) 4_577 . . . ?
S4 Ga1 S1 Ga3 177.70(6) 2_675 . . . ?
S4 Ga1 S1 Ga3 61.11(8) . . . . ?
S1 Ga1 S1 Ga3 -58.27(4) 2_675 . . . ?
S4 Ga1 S1 Ga2 -64.11(7) 2_675 . . . ?
S4 Ga1 S1 Ga2 179.31(6) . . . . ?
S1 Ga1 S1 Ga2 59.93(4) 2_675 . . . ?
S3 Ga2 S1 Ga3 179.08(6) 2_675 . . . ?
S3 Ga2 S1 Ga3 -65.16(8) 4_577 . . . ?
S1 Ga2 S1 Ga3 58.46(4) 3_657 . . . ?
S3 Ga2 S1 Ga1 61.34(8) 2_675 . . . ?
S3 Ga2 S1 Ga1 177.10(6) 4_577 . . . ?
S1 Ga2 S1 Ga1 -59.28(4) 3_657 . . . ?
S2 Ga3 S2 Sn1 -175.88(7) 4_577 . . . ?
S1 Ga3 S2 Sn1 -59.17(7) 4_577 . . . ?
S1 Ga3 S2 Sn1 65.50(7) . . . . ?
S5 Sn1 S2 Ga3 179.73(6) . . . . ?
S4 Sn1 S2 Ga3 -62.44(7) . . . . ?
S3 Sn1 S2 Ga3 61.45(7) . . . . ?
S5 Sn1 S3 Mn2 178.54(6) . . . 2_675 ?
S4 Sn1 S3 Mn2 60.43(8) . . . 2_675 ?
S2 Sn1 S3 Mn2 -64.12(8) . . . 2_675 ?
S5 Sn1 S3 Ga2 178.54(6) . . . 2_675 ?
S4 Sn1 S3 Ga2 60.43(8) . . . 2_675 ?
S2 Sn1 S3 Ga2 -64.12(8) . . . 2_675 ?
S4 Ga1 S4 Sn1 -171.19(10) 2_675 . . . ?
S1 Ga1 S4 Sn1 -54.91(9) . . . . ?
S1 Ga1 S4 Sn1 67.32(8) 2_675 . . . ?
S5 Sn1 S4 Ga1 172.77(7) . . . . ?
S3 Sn1 S4 Ga1 -68.61(9) . . . . ?
S2 Sn1 S4 Ga1 55.36(9) . . . . ?
S4 Sn1 S5 Mn4 -128.86(9) . . . . ?
S3 Sn1 S5 Mn4 111.24(9) . . . . ?
S2 Sn1 S5 Mn4 -8.44(11) . . . . ?
N3 Mn4 S5 Sn1 52.14(18) . . . . ?
N5 Mn4 S5 Sn1 -41.36(17) . . . . ?
N1 Mn4 S5 Sn1 -139.29(16) . . . . ?
N4 Mn4 S5 Sn1 127.34(17) . . . . ?
N2 Mn4 S5 Sn1 -165.5(7) . . . . ?
N5 Mn4 N3 C3 -172.3(7) . . . . ?
N1 Mn4 N3 C3 -43.9(11) . . . . ?
N4 Mn4 N3 C3 9.6(7) . . . . ?
N2 Mn4 N3 C3 -79.9(7) . . . . ?
S5 Mn4 N3 C3 91.2(7) . . . . ?
N3 Mn4 N1 C1 -33.7(10) . . . . ?
N5 Mn4 N1 C1 94.0(5) . . . . ?
N4 Mn4 N1 C1 -85.4(5) . . . . ?
N2 Mn4 N1 C1 3.6(5) . . . . ?
S5 Mn4 N1 C1 -169.7(5) . . . . ?
N3 Mn4 N4 C4 10.6(7) . . . . ?
N5 Mn4 N4 C4 0.7(15) . . . . ?
N1 Mn4 N4 C4 177.5(7) . . . . ?
N2 Mn4 N4 C4 102.4(7) . . . . ?
S5 Mn4 N4 C4 -91.2(7) . . . . ?
N3 Mn4 N2 C2 -166.6(5) . . . . ?
N5 Mn4 N2 C2 -74.2(5) . . . . ?
N1 Mn4 N2 C2 23.2(5) . . . . ?
N4 Mn4 N2 C2 116.8(5) . . . . ?
S5 Mn4 N2 C2 50.4(10) . . . . ?
Mn4 N2 C2 C1 -48.2(8) . . . . ?
Mn4 N4 C4 C3 -30.7(12) . . . . ?
N4 C4 C3 N3 41.7(15) . . . . ?
Mn4 N3 C3 C4 -29.6(12) . . . . ?
N3 Mn4 N5 C5 -152.0(5) . . . . ?
N1 Mn4 N5 C5 40.9(5) . . . . ?
N4 Mn4 N5 C5 -142.3(10) . . . . ?
N2 Mn4 N5 C5 116.2(5) . . . . ?
S5 Mn4 N5 C5 -51.6(5) . . . . ?
Mn4 N5 C5 C5 173.5(7) . . . 3_557 ?
Mn4 N1 C1 C2 -30.5(8) . . . . ?
N2 C2 C1 N1 54.0(9) . . . . ?

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
N3 H3A S1 0.90 2.69 3.557(6) 163.0 2_575
N3 H3B S2 0.90 2.87 3.631(6) 143.5 .
N1 H1A S4 0.90 2.76 3.557(6) 148.5 8_466
N4 H4B S5 0.90 2.48 3.372(6) 170.3 8_466
N2 H2A S1 0.90 2.69 3.541(6) 158.4 2_575
N5 H5A S2 0.90 2.73 3.515(5) 146.7 .
O1 H2 S5 0.853(10) 2.51(3) 3.344(17) 167(12) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C16N12H54Mn3Ga2Sn2S10O
_audit_block_doi                 10.5517/cc130zqt
_database_code_depnum_ccdc_archive 'CCDC 1013846'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
#================================================   

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H54 Ga2 Mn3 N12 O S10 Sn2'
_chemical_formula_weight         1292.95

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'
Ga Ga 0.2307 1.6083 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   27.616(2)
_cell_length_b                   13.5823(11)
_cell_length_c                   26.546(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.1350(10)
_cell_angle_gamma                90.00
_cell_volume                     8697.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49875
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.57
_reflns_number_total             9996
_reflns_number_gt                8036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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. 

DFIX 0.85 0.01 O1 H1
DFIX 0.85 0.01 O1 H2
DFIX 1.35 0.01 H1 H2
DFIX 1.5 0.01 C1 C2
;

_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)+(0.0352P)²+38.5785P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         9996
_refine_ls_number_parameters     421
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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
Ga4 Ga 0.0000 0.61755(2) 0.2500 0.02939(9) Uani 0.917(2) 2 d SP . .
Mn4 Mn 0.0000 0.61755(2) 0.2500 0.02939(9) Uani 0.08 2 d SP . .
Ga3 Ga 0.0000 0.99659(2) 0.2500 0.02869(9) Uani 0.828(2) 2 d SP . .
Mn3 Mn 0.0000 0.99659(2) 0.2500 0.02869(9) Uani 0.17 2 d SP . .
Ga2 Ga -0.003778(8) 0.805519(17) 0.148265(9) 0.02845(6) Uani 0.8278(17) 1 d P .
.
Mn2 Mn -0.003778(8) 0.805519(17) 0.148265(9) 0.02845(6) Uani 0.17 1 d P . .
Ga1 Ga -0.116461(11) 0.80658(2) 0.195613(11) 0.03465(8) Uani 0.2999(18) 1 d P .
.
Mn1 Mn -0.116461(11) 0.80658(2) 0.195613(11) 0.03465(8) Uani 0.70 1 d P . .
Sn2 Sn 0.106230(5) 0.608129(12) 0.197122(6) 0.03459(4) Uani 1 1 d . . .
Sn1 Sn -0.115666(5) 1.002460(11) 0.094630(5) 0.03060(4) Uani 1 1 d . . .
S10 S -0.059377(18) 0.70677(4) 0.169926(19) 0.02933(12) Uani 1 1 d . . .
S9 S 0.054557(18) 0.90668(4) 0.22336(2) 0.02954(12) Uani 1 1 d . . .
Mn5 Mn 0.145292(12) 0.45800(3) 0.457069(14) 0.03739(9) Uani 1 1 d . . .
S8 S -0.05948(2) 0.89850(5) 0.06964(2) 0.04060(15) Uani 1 1 d . . .
Mn6 Mn 0.130439(14) 1.10948(3) 0.147894(14) 0.04378(10) Uani 1 1 d . . .
S7 S 0.04744(2) 0.71606(4) 0.11876(2) 0.03824(14) Uani 1 1 d . . .
S6 S -0.05525(2) 1.10048(4) 0.17812(2) 0.03884(15) Uani 1 1 d . . .
S5 S -0.17588(2) 0.90571(5) 0.11573(2) 0.04254(16) Uani 1 1 d . . .
S4 S 0.05014(2) 0.51340(4) 0.22679(2) 0.04001(14) Uani 1 1 d . . .
S3 S -0.16194(2) 1.10884(5) 0.01710(2) 0.04513(17) Uani 1 1 d . . .
S2 S 0.17026(2) 0.70287(6) 0.27773(3) 0.05200(19) Uani 1 1 d . . .
S1 S 0.14633(3) 0.49242(6) 0.16431(3) 0.0807(2) Uani 1 1 d . . .
N12 N 0.12320(7) 0.42355(15) 0.52766(7) 0.0402(5) Uani 1 1 d . . .
H12C H 0.1314 0.4756 0.5521 0.048 Uiso 1 1 calc R . .
N9 N 0.16551(8) 0.49249(16) 0.38603(9) 0.0513(6) Uani 1 1 d . . .
H9C H 0.1376 0.5294 0.3586 0.062 Uiso 1 1 calc R . .
N11 N 0.05786(7) 0.51746(16) 0.42084(8) 0.0483(6) Uani 1 1 d . . .
H11C H 0.0582 0.5832 0.4167 0.058 Uiso 1 1 calc R . .
H11D H 0.0361 0.4910 0.3858 0.058 Uiso 1 1 calc R . .
N10 N 0.21506(8) 0.35498(18) 0.51737(9) 0.0570(7) Uani 1 1 d . . .
H10C H 0.2103 0.2951 0.5011 0.068 Uiso 1 1 calc R . .
H10D H 0.2480 0.3789 0.5238 0.068 Uiso 1 1 calc R . .
N5 N 0.19012(9) 1.23932(19) 0.16151(10) 0.0629(8) Uani 1 1 d . . .
H5C H 0.1819 1.2907 0.1774 0.075 Uiso 1 1 calc R . .
H5D H 0.2253 1.2210 0.1855 0.075 Uiso 1 1 calc R . .
N8 N 0.11008(9) 0.32336(16) 0.39670(9) 0.0562(7) Uani 1 1 d . . .
H8C H 0.1282 0.2685 0.4154 0.067 Uiso 1 1 calc R . .
H8D H 0.0739 0.3158 0.3858 0.067 Uiso 1 1 calc R . .
N4 N 0.03707(8) 1.0975(2) 0.11209(9) 0.0598(7) Uani 1 1 d . . .
H4C H 0.0281 1.0353 0.1158 0.072 Uiso 1 1 calc R . .
H4D H 0.0265 1.1373 0.1321 0.072 Uiso 1 1 calc R . .
N6 N 0.09283(8) 1.19077(17) 0.06101(8) 0.0493(6) Uani 1 1 d . . .
H6C H 0.0943 1.1495 0.0348 0.059 Uiso 1 1 calc R . .
N7 N 0.19747(9) 0.59820(19) 0.48794(10) 0.0639(7) Uani 1 1 d . . .
H7C H 0.1778 0.6458 0.4933 0.077 Uiso 1 1 calc R . .
H7D H 0.2280 0.5866 0.5220 0.077 Uiso 1 1 calc R . .
N1 N 0.13152(11) 0.9601(2) 0.10522(11) 0.0774(9) Uani 1 1 d . . .
H1C H 0.1005 0.9260 0.0965 0.093 Uiso 1 1 calc R . .
H1D H 0.1325 0.9714 0.0723 0.093 Uiso 1 1 calc R . .
N2 N 0.20527(11) 1.0262(2) 0.21844(10) 0.0714(9) Uani 1 1 d . . .
H2C H 0.2370 1.0575 0.2253 0.086 Uiso 1 1 calc R . .
C12 C 0.21402(11) 0.6318(2) 0.44603(12) 0.0591(9) Uani 1 1 d . . .
H12A H 0.2502 0.6628 0.4663 0.071 Uiso 1 1 calc R . .
H12B H 0.1878 0.6806 0.4209 0.071 Uiso 1 1 calc R . .
C10 C 0.16781(12) 0.3975(2) 0.36047(12) 0.0671(9) Uani 1 1 d . . .
H10A H 0.2004 0.3611 0.3876 0.081 Uiso 1 1 calc R . .
H10B H 0.1706 0.4089 0.3259 0.081 Uiso 1 1 calc R . .
C14 C 0.15455(10) 0.3363(2) 0.55876(10) 0.0540(7) Uani 1 1 d . . .
H14A H 0.1384 0.2780 0.5355 0.065 Uiso 1 1 calc R . .
H14B H 0.1531 0.3290 0.5944 0.065 Uiso 1 1 calc R . .
C16 C 0.03504(9) 0.4938(2) 0.45946(11) 0.0570(8) Uani 1 1 d . . .
H16A H -0.0044 0.4809 0.4366 0.068 Uiso 1 1 calc R . .
H16B H 0.0399 0.5498 0.4841 0.068 Uiso 1 1 calc R . .
C15 C 0.06310(9) 0.4063(2) 0.49569(11) 0.0532(7) Uani 1 1 d . . .
H15A H 0.0493 0.3946 0.5225 0.064 Uiso 1 1 calc R . .
H15B H 0.0552 0.3486 0.4714 0.064 Uiso 1 1 calc R . .
C11 C 0.21628(10) 0.5497(2) 0.41100(11) 0.0579(8) Uani 1 1 d . . .
H11A H 0.2222 0.5756 0.3804 0.070 Uiso 1 1 calc R . .
H11B H 0.2473 0.5074 0.4350 0.070 Uiso 1 1 calc R . .
C8 C 0.00804(12) 1.1261(3) 0.05036(13) 0.0695(10) Uani 1 1 d . . .
H8A H 0.0088 1.0717 0.0271 0.083 Uiso 1 1 calc R . .
H8B H -0.0304 1.1413 0.0383 0.083 Uiso 1 1 calc R . .
C13 C 0.21407(11) 0.3474(2) 0.57194(11) 0.0615(9) Uani 1 1 d . . .
H13A H 0.2302 0.4060 0.5950 0.074 Uiso 1 1 calc R . .
H13B H 0.2356 0.2909 0.5936 0.074 Uiso 1 1 calc R . .
N3 N 0.12978(10) 1.1427(3) 0.23046(10) 0.0915(11) Uani 1 1 d . . .
H3C H 0.1227 1.2071 0.2317 0.110 Uiso 1 1 calc R . .
H3D H 0.1027 1.1080 0.2318 0.110 Uiso 1 1 calc R . .
C7 C 0.03510(11) 1.2124(2) 0.04164(12) 0.0640(9) Uani 1 1 d . . .
H7A H 0.0166 1.2298 0.0011 0.077 Uiso 1 1 calc R . .
H7B H 0.0323 1.2679 0.0631 0.077 Uiso 1 1 calc R . .
C6 C 0.12396(13) 1.2813(2) 0.06351(13) 0.0723(10) Uani 1 1 d . . .
H6A H 0.1094 1.3368 0.0750 0.087 Uiso 1 1 calc R . .
H6B H 0.1196 1.2952 0.0257 0.087 Uiso 1 1 calc R . .
C9 C 0.11694(14) 0.3390(2) 0.34579(12) 0.0814(11) Uani 1 1 d . . .
H9A H 0.0848 0.3733 0.3164 0.098 Uiso 1 1 calc R . .
H9B H 0.1194 0.2757 0.3302 0.098 Uiso 1 1 calc R . .
C5 C 0.18415(11) 1.2674(3) 0.10607(14) 0.0725(10) Uani 1 1 d . . .
H5A H 0.1997 1.2166 0.0925 0.087 Uiso 1 1 calc R . .
H5B H 0.2042 1.3281 0.1100 0.087 Uiso 1 1 calc R . .
C4 C 0.18271(14) 1.1179(4) 0.27978(13) 0.1078(17) Uani 1 1 d U . .
H4A H 0.2097 1.1683 0.2853 0.129 Uiso 1 1 calc R . .
H4B H 0.1789 1.1154 0.3142 0.129 Uiso 1 1 calc R . .
C3 C 0.20170(15) 1.0241(4) 0.27110(14) 0.1076(16) Uani 1 1 d U . .
H3A H 0.2378 1.0094 0.3036 0.129 Uiso 1 1 calc R . .
H3B H 0.1762 0.9728 0.2686 0.129 Uiso 1 1 calc R . .
C2 C 0.2070(2) 0.9277(3) 0.20219(18) 0.158(3) Uani 1 1 d D . .
H2A H 0.2456 0.9100 0.2168 0.189 Uiso 1 1 calc R . .
H2B H 0.1927 0.8860 0.2215 0.189 Uiso 1 1 calc R . .
C1 C 0.1782(2) 0.9052(3) 0.14322(19) 0.160(3) Uani 1 1 d D . .
H1A H 0.1666 0.8370 0.1398 0.192 Uiso 1 1 calc R . .
H1B H 0.2046 0.9089 0.1291 0.192 Uiso 1 1 calc R . .
O1 O 0.04838(18) 1.3143(5) 0.16874(19) 0.278(3) Uiso 1 1 d D . .
H1 H 0.0205(2) 1.2961(12) 0.1728(3) 0.333 Uiso 1 1 d D . .
H2 H 0.0342(5) 1.3363(12) 0.1347(3) 0.333 Uiso 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
Ga4 S4 2.2648(7) 2 ?
Ga4 S4 2.2648(7) . ?
Ga4 S10 2.2982(5) 2 ?
Ga4 S10 2.2982(5) . ?
Ga3 S6 2.2638(6) 2 ?
Ga3 S6 2.2639(6) . ?
Ga3 S9 2.3019(6) . ?
Ga3 S9 2.3019(6) 2 ?
Ga2 S7 2.2736(7) . ?
Ga2 S8 2.2783(6) . ?
Ga2 S9 2.3087(5) . ?
Ga2 S10 2.3123(6) . ?
Ga1 S5 2.3694(6) . ?
Ga1 S2 2.3910(9) 2 ?
Ga1 S9 2.4119(5) 2 ?
Ga1 S10 2.4155(6) . ?
Sn2 S1 2.3225(9) . ?
Sn2 S2 2.3826(7) . ?
Sn2 S7 2.4131(5) . ?
Sn2 S4 2.4213(7) . ?
Sn1 S3 2.3228(6) . ?
Sn1 S5 2.3902(7) . ?
Sn1 S8 2.4173(7) . ?
Sn1 S6 2.4222(5) . ?
S9 Mn1 2.4118(5) 2 ?
S9 Ga1 2.4118(5) 2 ?
Mn5 N9 2.261(3) . ?
Mn5 N11 2.2684(19) . ?
Mn5 N12 2.284(2) . ?
Mn5 N10 2.287(2) . ?
Mn5 N7 2.286(2) . ?
Mn5 N8 2.311(2) . ?
Mn6 N3 2.247(3) . ?
Mn6 N4 2.279(2) . ?
Mn6 N6 2.299(2) . ?
Mn6 N2 2.300(2) . ?
Mn6 N5 2.319(3) . ?
Mn6 N1 2.330(3) . ?
S2 Mn1 2.3909(9) 2 ?
S2 Ga1 2.3909(9) 2 ?
N12 C14 1.462(3) . ?
N12 C15 1.469(3) . ?
N12 H12C 0.9100 . ?
N9 C11 1.451(3) . ?
N9 C10 1.473(4) . ?
N9 H9C 0.9100 . ?
N11 C16 1.477(4) . ?
N11 H11C 0.9000 . ?
N11 H11D 0.9000 . ?
N10 C13 1.466(4) . ?
N10 H10C 0.9000 . ?
N10 H10D 0.9000 . ?
N5 C5 1.450(4) . ?
N5 H5C 0.9000 . ?
N5 H5D 0.9000 . ?
N8 C9 1.468(4) . ?
N8 H8C 0.9000 . ?
N8 H8D 0.9000 . ?
N4 C8 1.483(4) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N6 C7 1.447(4) . ?
N6 C6 1.483(4) . ?
N6 H6C 0.9100 . ?
N7 C12 1.466(4) . ?
N7 H7C 0.9000 . ?
N7 H7D 0.9000 . ?
N1 C1 1.403(5) . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 C3 1.449(5) . ?
N2 C2 1.413(5) . ?
N2 H2C 0.9100 . ?
C12 C11 1.472(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 C9 1.492(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.512(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C15 1.487(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8 C7 1.467(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N3 C4 1.450(4) . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.499(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.438(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.402(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O1 H1 0.863(7) . ?
O1 H2 0.844(7) . ?

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 Ga4 S4 102.69(3) 2 . ?
S4 Ga4 S10 109.46(2) 2 2 ?
S4 Ga4 S10 109.002(19) . 2 ?
S4 Ga4 S10 109.002(19) 2 . ?
S4 Ga4 S10 109.46(2) . . ?
S10 Ga4 S10 116.35(3) 2 . ?
S6 Ga3 S6 102.88(3) 2 . ?
S6 Ga3 S9 108.44(2) 2 . ?
S6 Ga3 S9 110.19(2) . . ?
S6 Ga3 S9 110.18(2) 2 2 ?
S6 Ga3 S9 108.44(2) . 2 ?
S9 Ga3 S9 115.93(3) . 2 ?
S7 Ga2 S8 103.68(2) . . ?
S7 Ga2 S9 109.02(2) . . ?
S8 Ga2 S9 109.70(2) . . ?
S7 Ga2 S10 112.05(2) . . ?
S8 Ga2 S10 108.38(2) . . ?
S9 Ga2 S10 113.53(2) . . ?
S5 Ga1 S2 109.89(2) . 2 ?
S5 Ga1 S9 111.05(2) . 2 ?
S2 Ga1 S9 109.93(3) 2 2 ?
S5 Ga1 S10 109.21(2) . . ?
S2 Ga1 S10 109.75(3) 2 . ?
S9 Ga1 S10 106.95(2) 2 . ?
S1 Sn2 S2 114.92(3) . . ?
S1 Sn2 S7 109.35(3) . . ?
S2 Sn2 S7 109.86(2) . . ?
S1 Sn2 S4 105.05(3) . . ?
S2 Sn2 S4 107.91(3) . . ?
S7 Sn2 S4 109.56(2) . . ?
S3 Sn1 S5 113.84(2) . . ?
S3 Sn1 S8 105.66(2) . . ?
S5 Sn1 S8 110.85(2) . . ?
S3 Sn1 S6 107.79(2) . . ?
S5 Sn1 S6 109.61(2) . . ?
S8 Sn1 S6 108.90(2) . . ?
Ga4 S10 Ga2 105.944(19) . . ?
Ga4 S10 Ga1 107.74(2) . . ?
Ga2 S10 Ga1 110.38(2) . . ?
Ga3 S9 Ga2 107.16(2) . . ?
Ga3 S9 Mn1 108.11(2) . 2 ?
Ga2 S9 Mn1 109.16(2) . 2 ?
Ga3 S9 Ga1 108.11(2) . 2 ?
Ga2 S9 Ga1 109.16(2) . 2 ?
Mn1 S9 Ga1 0.000(17) 2 2 ?
N9 Mn5 N11 102.51(8) . . ?
N9 Mn5 N12 178.96(6) . . ?
N11 Mn5 N12 76.50(7) . . ?
N9 Mn5 N10 104.16(9) . . ?
N11 Mn5 N10 151.02(9) . . ?
N12 Mn5 N10 76.76(8) . . ?
N9 Mn5 N7 75.99(9) . . ?
N11 Mn5 N7 102.15(8) . . ?
N12 Mn5 N7 104.49(8) . . ?
N10 Mn5 N7 95.14(8) . . ?
N9 Mn5 N8 77.11(8) . . ?
N11 Mn5 N8 89.20(8) . . ?
N12 Mn5 N8 102.51(8) . . ?
N10 Mn5 N8 85.86(8) . . ?
N7 Mn5 N8 152.48(10) . . ?
Ga2 S8 Sn1 108.04(3) . . ?
N3 Mn6 N4 82.89(9) . . ?
N3 Mn6 N6 131.91(11) . . ?
N4 Mn6 N6 75.47(8) . . ?
N3 Mn6 N2 74.65(11) . . ?
N4 Mn6 N2 133.65(10) . . ?
N6 Mn6 N2 147.27(10) . . ?
N3 Mn6 N5 92.16(12) . . ?
N4 Mn6 N5 133.90(9) . . ?
N6 Mn6 N5 74.38(8) . . ?
N2 Mn6 N5 87.62(9) . . ?
N3 Mn6 N1 131.10(13) . . ?
N4 Mn6 N1 90.85(10) . . ?
N6 Mn6 N1 92.11(9) . . ?
N2 Mn6 N1 75.44(9) . . ?
N5 Mn6 N1 124.15(11) . . ?
Ga2 S7 Sn2 107.34(2) . . ?
Ga3 S6 Sn1 108.06(2) . . ?
Ga1 S5 Sn1 105.33(2) . . ?
Ga4 S4 Sn2 109.22(2) . . ?
Sn2 S2 Mn1 106.71(2) . 2 ?
Sn2 S2 Ga1 106.71(2) . 2 ?
Mn1 S2 Ga1 0.000(14) 2 2 ?
C14 N12 C15 112.9(2) . . ?
C14 N12 Mn5 107.94(16) . . ?
C15 N12 Mn5 103.70(14) . . ?
C14 N12 H12C 110.7 . . ?
C15 N12 H12C 110.7 . . ?
Mn5 N12 H12C 110.7 . . ?
C11 N9 C10 115.5(2) . . ?
C11 N9 Mn5 107.82(16) . . ?
C10 N9 Mn5 106.64(18) . . ?
C11 N9 H9C 108.9 . . ?
C10 N9 H9C 108.9 . . ?
Mn5 N9 H9C 108.9 . . ?
C16 N11 Mn5 110.74(13) . . ?
C16 N11 H11C 109.5 . . ?
Mn5 N11 H11C 109.5 . . ?
C16 N11 H11D 109.5 . . ?
Mn5 N11 H11D 109.5 . . ?
H11C N11 H11D 108.1 . . ?
C13 N10 Mn5 108.66(17) . . ?
C13 N10 H10C 110.0 . . ?
Mn5 N10 H10C 110.0 . . ?
C13 N10 H10D 110.0 . . ?
Mn5 N10 H10D 110.0 . . ?
H10C N10 H10D 108.3 . . ?
C5 N5 Mn6 108.71(17) . . ?
C5 N5 H5C 109.9 . . ?
Mn6 N5 H5C 109.9 . . ?
C5 N5 H5D 109.9 . . ?
Mn6 N5 H5D 109.9 . . ?
H5C N5 H5D 108.3 . . ?
C9 N8 Mn5 108.95(18) . . ?
C9 N8 H8C 109.9 . . ?
Mn5 N8 H8C 109.9 . . ?
C9 N8 H8D 109.9 . . ?
Mn5 N8 H8D 109.9 . . ?
H8C N8 H8D 108.3 . . ?
C8 N4 Mn6 109.59(19) . . ?
C8 N4 H4C 109.8 . . ?
Mn6 N4 H4C 109.8 . . ?
C8 N4 H4D 109.8 . . ?
Mn6 N4 H4D 109.8 . . ?
H4C N4 H4D 108.2 . . ?
C7 N6 C6 111.2(2) . . ?
C7 N6 Mn6 109.59(18) . . ?
C6 N6 Mn6 112.61(15) . . ?
C7 N6 H6C 107.7 . . ?
C6 N6 H6C 107.7 . . ?
Mn6 N6 H6C 107.7 . . ?
C12 N7 Mn5 111.24(17) . . ?
C12 N7 H7C 109.4 . . ?
Mn5 N7 H7C 109.4 . . ?
C12 N7 H7D 109.4 . . ?
Mn5 N7 H7D 109.4 . . ?
H7C N7 H7D 108.0 . . ?
C1 N1 Mn6 109.8(2) . . ?
C1 N1 H1C 109.7 . . ?
Mn6 N1 H1C 109.7 . . ?
C1 N1 H1D 109.7 . . ?
Mn6 N1 H1D 109.7 . . ?
H1C N1 H1D 108.2 . . ?
C3 N2 C2 107.7(4) . . ?
C3 N2 Mn6 109.8(2) . . ?
C2 N2 Mn6 111.6(2) . . ?
C3 N2 H2C 109.2 . . ?
C2 N2 H2C 109.2 . . ?
Mn6 N2 H2C 109.2 . . ?
N7 C12 C11 111.6(2) . . ?
N7 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N7 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N9 C10 C9 109.9(3) . . ?
N9 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N9 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N12 C14 C13 109.1(2) . . ?
N12 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N12 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N11 C16 C15 111.0(2) . . ?
N11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N12 C15 C16 109.4(2) . . ?
N12 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N12 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N9 C11 C12 111.5(2) . . ?
N9 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N9 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C8 N4 109.9(2) . . ?
C7 C8 H8A 109.7 . . ?
N4 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
N4 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N10 C13 C14 108.64(19) . . ?
N10 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N10 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C4 N3 Mn6 110.5(2) . . ?
C4 N3 H3C 109.5 . . ?
Mn6 N3 H3C 109.5 . . ?
C4 N3 H3D 109.5 . . ?
Mn6 N3 H3D 109.5 . . ?
H3C N3 H3D 108.1 . . ?
N6 C7 C8 109.9(3) . . ?
N6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N6 C6 C5 109.6(2) . . ?
N6 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N6 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N8 C9 C10 111.3(2) . . ?
N8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N5 C5 C6 109.6(3) . . ?
N5 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N5 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C3 C4 N3 110.3(3) . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C3 C4 109.8(4) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C1 C2 N2 117.5(4) . . ?
C1 C2 H2A 107.9 . . ?
N2 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
N2 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 C1 N1 120.7(4) . . ?
C2 C1 H1A 107.2 . . ?
N1 C1 H1A 107.2 . . ?
C2 C1 H1B 107.2 . . ?
N1 C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
H1 O1 H2 104.8(9) . . ?

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 Ga4 S10 Ga2 -177.87(2) 2 . . . ?
S4 Ga4 S10 Ga2 -66.27(3) . . . . ?
S10 Ga4 S10 Ga2 57.814(15) 2 . . . ?
S4 Ga4 S10 Ga1 63.99(3) 2 . . . ?
S4 Ga4 S10 Ga1 175.58(2) . . . . ?
S10 Ga4 S10 Ga1 -60.332(17) 2 . . . ?
S7 Ga2 S10 Ga4 66.89(3) . . . . ?
S8 Ga2 S10 Ga4 -179.31(2) . . . . ?
S9 Ga2 S10 Ga4 -57.15(3) . . . . ?
S7 Ga2 S10 Ga1 -176.736(18) . . . . ?
S8 Ga2 S10 Ga1 -62.94(3) . . . . ?
S9 Ga2 S10 Ga1 59.22(2) . . . . ?
S5 Ga1 S10 Ga4 177.48(2) . . . . ?
S2 Ga1 S10 Ga4 -61.99(3) 2 . . . ?
S9 Ga1 S10 Ga4 57.23(3) 2 . . . ?
S5 Ga1 S10 Ga2 62.23(2) . . . . ?
S2 Ga1 S10 Ga2 -177.24(2) 2 . . . ?
S9 Ga1 S10 Ga2 -58.02(2) 2 . . . ?
S6 Ga3 S9 Ga2 -178.29(2) 2 . . . ?
S6 Ga3 S9 Ga2 -66.39(3) . . . . ?
S9 Ga3 S9 Ga2 57.210(17) 2 . . . ?
S6 Ga3 S9 Mn1 64.17(3) 2 . . 2 ?
S6 Ga3 S9 Mn1 176.07(2) . . . 2 ?
S9 Ga3 S9 Mn1 -60.330(17) 2 . . 2 ?
S6 Ga3 S9 Ga1 64.17(3) 2 . . 2 ?
S6 Ga3 S9 Ga1 176.07(2) . . . 2 ?
S9 Ga3 S9 Ga1 -60.330(17) 2 . . 2 ?
S7 Ga2 S9 Ga3 179.10(2) . . . . ?
S8 Ga2 S9 Ga3 66.19(3) . . . . ?
S10 Ga2 S9 Ga3 -55.22(3) . . . . ?
S7 Ga2 S9 Mn1 -64.05(3) . . . 2 ?
S8 Ga2 S9 Mn1 -176.95(3) . . . 2 ?
S10 Ga2 S9 Mn1 61.63(3) . . . 2 ?
S7 Ga2 S9 Ga1 -64.05(3) . . . 2 ?
S8 Ga2 S9 Ga1 -176.95(3) . . . 2 ?
S10 Ga2 S9 Ga1 61.63(3) . . . 2 ?
S7 Ga2 S8 Sn1 -178.51(2) . . . . ?
S9 Ga2 S8 Sn1 -62.18(3) . . . . ?
S10 Ga2 S8 Sn1 62.28(3) . . . . ?
S3 Sn1 S8 Ga2 172.48(2) . . . . ?
S5 Sn1 S8 Ga2 -63.74(3) . . . . ?
S6 Sn1 S8 Ga2 56.93(3) . . . . ?
S8 Ga2 S7 Sn2 -177.65(2) . . . . ?
S9 Ga2 S7 Sn2 65.54(3) . . . . ?
S10 Ga2 S7 Sn2 -60.99(2) . . . . ?
S1 Sn2 S7 Ga2 168.41(3) . . . . ?
S2 Sn2 S7 Ga2 -64.61(3) . . . . ?
S4 Sn2 S7 Ga2 53.77(3) . . . . ?
S6 Ga3 S6 Sn1 177.57(4) 2 . . . ?
S9 Ga3 S6 Sn1 62.12(3) . . . . ?
S9 Ga3 S6 Sn1 -65.73(3) 2 . . . ?
S3 Sn1 S6 Ga3 -170.98(3) . . . . ?
S5 Sn1 S6 Ga3 64.62(3) . . . . ?
S8 Sn1 S6 Ga3 -56.81(3) . . . . ?
S2 Ga1 S5 Sn1 -179.46(3) 2 . . . ?
S9 Ga1 S5 Sn1 58.68(3) 2 . . . ?
S10 Ga1 S5 Sn1 -59.02(3) . . . . ?
S3 Sn1 S5 Ga1 179.89(2) . . . . ?
S8 Sn1 S5 Ga1 60.93(3) . . . . ?
S6 Sn1 S5 Ga1 -59.31(3) . . . . ?
S4 Ga4 S4 Sn2 178.32(3) 2 . . . ?
S10 Ga4 S4 Sn2 -65.66(3) 2 . . . ?
S10 Ga4 S4 Sn2 62.63(2) . . . . ?
S1 Sn2 S4 Ga4 -173.25(2) . . . . ?
S2 Sn2 S4 Ga4 63.69(3) . . . . ?
S7 Sn2 S4 Ga4 -55.89(3) . . . . ?
S1 Sn2 S2 Mn1 -176.52(3) . . . 2 ?
S7 Sn2 S2 Mn1 59.69(3) . . . 2 ?
S4 Sn2 S2 Mn1 -59.70(3) . . . 2 ?
S1 Sn2 S2 Ga1 -176.52(3) . . . 2 ?
S7 Sn2 S2 Ga1 59.69(3) . . . 2 ?
S4 Sn2 S2 Ga1 -59.70(3) . . . 2 ?
N9 Mn5 N12 C14 134(4) . . . . ?
N11 Mn5 N12 C14 151.78(15) . . . . ?
N10 Mn5 N12 C14 -16.97(14) . . . . ?
N7 Mn5 N12 C14 -108.93(15) . . . . ?
N8 Mn5 N12 C14 65.67(15) . . . . ?
N9 Mn5 N12 C15 14(4) . . . . ?
N11 Mn5 N12 C15 31.80(16) . . . . ?
N10 Mn5 N12 C15 -136.95(17) . . . . ?
N7 Mn5 N12 C15 131.09(16) . . . . ?
N8 Mn5 N12 C15 -54.31(16) . . . . ?
N11 Mn5 N9 C11 124.69(17) . . . . ?
N12 Mn5 N9 C11 142(4) . . . . ?
N10 Mn5 N9 C11 -66.76(18) . . . . ?
N7 Mn5 N9 C11 25.08(17) . . . . ?
N8 Mn5 N9 C11 -149.06(18) . . . . ?
N11 Mn5 N9 C10 -110.67(15) . . . . ?
N12 Mn5 N9 C10 -93(4) . . . . ?
N10 Mn5 N9 C10 57.88(16) . . . . ?
N7 Mn5 N9 C10 149.73(16) . . . . ?
N8 Mn5 N9 C10 -24.42(15) . . . . ?
N9 Mn5 N11 C16 175.00(17) . . . . ?
N12 Mn5 N11 C16 -4.67(16) . . . . ?
N10 Mn5 N11 C16 18.4(3) . . . . ?
N7 Mn5 N11 C16 -106.88(18) . . . . ?
N8 Mn5 N11 C16 98.39(17) . . . . ?
N9 Mn5 N10 C13 166.05(17) . . . . ?
N11 Mn5 N10 C13 -37.5(3) . . . . ?
N12 Mn5 N10 C13 -14.47(17) . . . . ?
N7 Mn5 N10 C13 89.23(18) . . . . ?
N8 Mn5 N10 C13 -118.36(19) . . . . ?
N3 Mn6 N5 C5 -157.5(2) . . . . ?
N4 Mn6 N5 C5 -75.3(2) . . . . ?
N6 Mn6 N5 C5 -24.38(19) . . . . ?
N2 Mn6 N5 C5 128.0(2) . . . . ?
N1 Mn6 N5 C5 57.4(2) . . . . ?
N9 Mn5 N8 C9 -3.88(18) . . . . ?
N11 Mn5 N8 C9 99.15(19) . . . . ?
N12 Mn5 N8 C9 175.13(18) . . . . ?
N10 Mn5 N8 C9 -109.4(2) . . . . ?
N7 Mn5 N8 C9 -16.2(3) . . . . ?
N3 Mn6 N4 C8 150.1(2) . . . . ?
N6 Mn6 N4 C8 13.4(2) . . . . ?
N2 Mn6 N4 C8 -149.1(2) . . . . ?
N5 Mn6 N4 C8 63.9(2) . . . . ?
N1 Mn6 N4 C8 -78.6(2) . . . . ?
N3 Mn6 N6 C7 -50.2(2) . . . . ?
N4 Mn6 N6 C7 15.94(18) . . . . ?
N2 Mn6 N6 C7 172.21(19) . . . . ?
N5 Mn6 N6 C7 -128.8(2) . . . . ?
N1 Mn6 N6 C7 106.28(19) . . . . ?
N3 Mn6 N6 C6 74.2(2) . . . . ?
N4 Mn6 N6 C6 140.3(2) . . . . ?
N2 Mn6 N6 C6 -63.4(3) . . . . ?
N5 Mn6 N6 C6 -4.4(2) . . . . ?
N1 Mn6 N6 C6 -129.3(2) . . . . ?
N9 Mn5 N7 C12 0.46(16) . . . . ?
N11 Mn5 N7 C12 -99.60(18) . . . . ?
N12 Mn5 N7 C12 -178.58(16) . . . . ?
N10 Mn5 N7 C12 103.79(18) . . . . ?
N8 Mn5 N7 C12 12.9(3) . . . . ?
N3 Mn6 N1 C1 -58.0(4) . . . . ?
N4 Mn6 N1 C1 -139.3(3) . . . . ?
N6 Mn6 N1 C1 145.2(3) . . . . ?
N2 Mn6 N1 C1 -4.1(3) . . . . ?
N5 Mn6 N1 C1 72.7(4) . . . . ?
N3 Mn6 N2 C3 12.9(3) . . . . ?
N4 Mn6 N2 C3 -51.1(3) . . . . ?
N6 Mn6 N2 C3 161.5(2) . . . . ?
N5 Mn6 N2 C3 105.8(3) . . . . ?
N1 Mn6 N2 C3 -128.0(3) . . . . ?
N3 Mn6 N2 C2 132.3(4) . . . . ?
N4 Mn6 N2 C2 68.3(4) . . . . ?
N6 Mn6 N2 C2 -79.1(4) . . . . ?
N5 Mn6 N2 C2 -134.8(4) . . . . ?
N1 Mn6 N2 C2 -8.6(4) . . . . ?
Mn5 N7 C12 C11 -26.2(2) . . . . ?
C11 N9 C10 C9 170.2(2) . . . . ?
Mn5 N9 C10 C9 50.4(2) . . . . ?
C15 N12 C14 C13 159.8(2) . . . . ?
Mn5 N12 C14 C13 45.8(2) . . . . ?
Mn5 N11 C16 C15 -24.0(2) . . . . ?
C14 N12 C15 C16 -172.7(2) . . . . ?
Mn5 N12 C15 C16 -56.2(2) . . . . ?
N11 C16 C15 N12 55.6(3) . . . . ?
C10 N9 C11 C12 -167.8(2) . . . . ?
Mn5 N9 C11 C12 -48.6(2) . . . . ?
N7 C12 C11 N9 51.1(3) . . . . ?
Mn6 N4 C8 C7 -41.3(3) . . . . ?
Mn5 N10 C13 C14 43.3(3) . . . . ?
N12 C14 C13 N10 -61.4(3) . . . . ?
N4 Mn6 N3 C4 155.0(3) . . . . ?
N6 Mn6 N3 C4 -141.9(3) . . . . ?
N2 Mn6 N3 C4 15.9(3) . . . . ?
N5 Mn6 N3 C4 -71.0(3) . . . . ?
N1 Mn6 N3 C4 70.1(3) . . . . ?
C6 N6 C7 C8 -169.0(3) . . . . ?
Mn6 N6 C7 C8 -43.8(3) . . . . ?
N4 C8 C7 N6 57.8(3) . . . . ?
C7 N6 C6 C5 155.3(3) . . . . ?
Mn6 N6 C6 C5 31.8(3) . . . . ?
Mn5 N8 C9 C10 32.2(3) . . . . ?
N9 C10 C9 N8 -57.1(3) . . . . ?
Mn6 N5 C5 C6 50.1(3) . . . . ?
N6 C6 C5 N5 -55.1(4) . . . . ?
Mn6 N3 C4 C3 -43.9(4) . . . . ?
C2 N2 C3 C4 -162.2(3) . . . . ?
Mn6 N2 C3 C4 -40.5(3) . . . . ?
N3 C4 C3 N2 56.9(4) . . . . ?
C3 N2 C2 C1 141.9(5) . . . . ?
Mn6 N2 C2 C1 21.2(7) . . . . ?
N2 C2 C1 N1 -27.7(9) . . . . ?
Mn6 N1 C1 C2 17.8(7) . . . . ?

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 H12C S1 0.91 2.83 3.552(2) 136.6 6_566
N11 H11C S10 0.90 2.86 3.538(2) 133.3 2
N11 H11D S4 0.90 2.79 3.5881(18) 148.9 2
N10 H10C S3 0.90 2.79 3.586(3) 148.0 2_545
N10 H10D S3 0.90 2.58 3.435(2) 158.1 8_566
N5 H5C S1 0.90 2.87 3.657(3) 146.4 1_565
N5 H5D S2 0.90 2.57 3.414(2) 157.2 4
N8 H8C S3 0.90 2.68 3.548(2) 163.6 2_545
N4 H4C S8 0.90 2.81 3.572(2) 142.8 .
N4 H4D O1 0.90 2.55 3.252(7) 134.8 .
N6 H6C S8 0.91 2.54 3.352(2) 149.3 5_575
N7 H7D S5 0.90 2.61 3.491(2) 165.9 8_566
N3 H3C O1 0.90 2.41 3.096(7) 133.6 .
N3 H3D S9 0.90 3.00 3.775(4) 145.3 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C12N8H36Mn3Ga2Sn2S10
_audit_block_doi                 10.5517/cc130zrv
_database_code_depnum_ccdc_archive 'CCDC 1013847'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 Ga2 Mn3 N8 S10 Sn2'
_chemical_formula_weight         1154.73

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'
Ga Ga 0.2307 1.6083 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-4b2

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

_cell_length_a                   16.569(5)
_cell_length_b                   16.569(5)
_cell_length_c                   12.637(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3469.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.98

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_absorpt_coefficient_mu    4.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38945
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.42
_reflns_number_total             3957
_reflns_number_gt                3631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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+2.5179P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_number_reflns         3957
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Sn1 Sn 0.220137(14) 0.030355(15) 0.29020(2) 0.03089(7) Uani 1 1 d . . .
Ga2 Ga 0.0000 0.0000 0.28620(4) 0.0285(2) Uani 0.6667(3) 2 d SP . .
Mn2 Mn 0.0000 0.0000 0.28620(4) 0.0285(2) Uani 0.3333(3) 2 d SP . .
Ga1 Ga 0.12780(2) -0.09823(2) 0.50160(4) 0.02776(16) Uani 0.6667(2) 1 d P . .
Mn1 Mn 0.12780(2) -0.09823(2) 0.50160(4) 0.02776(16) Uani 0.3333(2) 1 d P . .
S5 S 0.01568(5) -0.11509(5) 0.39053(7) 0.02579(18) Uani 1 1 d . . .
Mn3 Mn 0.39975(4) 0.16233(3) 0.21340(5) 0.03558(14) Uani 1 1 d . . .
S4 S 0.23866(6) -0.08735(6) 0.39489(9) 0.0397(2) Uani 1 1 d . . .
S3 S 0.21331(6) 0.14708(6) 0.39956(8) 0.0366(2) Uani 1 1 d . . .
S2 S 0.10654(6) 0.02244(7) 0.17723(8) 0.0386(2) Uani 1 1 d . . .
S1 S 0.33418(6) 0.03697(7) 0.17771(9) 0.0424(3) Uani 1 1 d . . .
N4 N 0.4398(3) 0.2417(3) 0.0812(4) 0.0623(12) Uani 1 1 d . . .
H4C H 0.4310 0.2164 0.0183 0.075 Uiso 1 1 calc R . .
N3 N 0.4308(4) 0.1710(3) 0.3782(4) 0.0891(18) Uani 1 1 d . . .
H3C H 0.4344 0.2231 0.3979 0.107 Uiso 1 1 calc R . .
H3D H 0.3930 0.1468 0.4182 0.107 Uiso 1 1 calc R . .
C4 C 0.5237(4) 0.2577(5) 0.0931(6) 0.094(2) Uani 1 1 d . . .
H4A H 0.5322 0.2926 0.1537 0.113 Uiso 1 1 calc R . .
H4B H 0.5438 0.2853 0.0307 0.113 Uiso 1 1 calc R . .
N2 N 0.5341(3) 0.1382(3) 0.2040(6) 0.0851(18) Uani 1 1 d . . .
H2C H 0.5422 0.0844 0.1942 0.102 Uiso 1 1 calc R . .
N1 N 0.3103(3) 0.2611(3) 0.2156(5) 0.0800(16) Uani 1 1 d . . .
H1C H 0.2607 0.2405 0.2262 0.096 Uiso 1 1 calc R . .
H1D H 0.3215 0.2950 0.2693 0.096 Uiso 1 1 calc R . .
C3 C 0.5666(4) 0.1841(6) 0.1075(7) 0.111(3) Uani 1 1 d . . .
H3A H 0.6235 0.1955 0.1175 0.133 Uiso 1 1 calc R . .
H3B H 0.5610 0.1509 0.0448 0.133 Uiso 1 1 calc R . .
C2 C 0.3115(5) 0.3042(4) 0.1191(5) 0.0802(19) Uani 1 1 d . . .
H2A H 0.2821 0.2743 0.0656 0.096 Uiso 1 1 calc R . .
H2B H 0.2852 0.3560 0.1285 0.096 Uiso 1 1 calc R . .
C1 C 0.3926(5) 0.3164(4) 0.0851(6) 0.094(3) Uani 1 1 d . . .
H1A H 0.4188 0.3539 0.1329 0.113 Uiso 1 1 calc R . .
H1B H 0.3921 0.3407 0.0153 0.113 Uiso 1 1 calc R . .
C6 C 0.5100(8) 0.1301(5) 0.3919(7) 0.159(6) Uani 1 1 d . . .
H6A H 0.5327 0.1429 0.4607 0.191 Uiso 1 1 calc R . .
H6B H 0.5036 0.0720 0.3869 0.191 Uiso 1 1 calc R . .
C5 C 0.5654(5) 0.1607(7) 0.3038(11) 0.162(6) Uani 1 1 d . . .
H5A H 0.6189 0.1380 0.3126 0.194 Uiso 1 1 calc R . .
H5B H 0.5697 0.2190 0.3078 0.194 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
Sn1 S2 2.3660(12) . ?
Sn1 S1 2.3672(11) . ?
Sn1 S4 2.3765(12) . ?
Sn1 S3 2.3796(11) . ?
Ga2 S2 2.2695(12) . ?
Ga2 S2 2.2695(12) 2 ?
Ga2 S5 2.3328(10) 2 ?
Ga2 S5 2.3328(10) . ?
Ga1 S4 2.2859(12) . ?
Ga1 S3 2.3018(12) 3_556 ?
Ga1 S5 2.3375(11) 4_556 ?
Ga1 S5 2.3449(11) . ?
S5 Mn1 2.3376(11) 3_556 ?
S5 Ga1 2.3376(11) 3_556 ?
Mn3 N3 2.150(5) . ?
Mn3 N4 2.228(4) . ?
Mn3 N1 2.208(4) . ?
Mn3 N2 2.265(4) . ?
Mn3 S1 2.3871(14) . ?
S3 Mn1 2.3018(12) 4_556 ?
S3 Ga1 2.3018(12) 4_556 ?
N4 C4 1.424(8) . ?
N4 C1 1.464(8) . ?
N4 H4C 0.9100 . ?
N3 C6 1.487(11) . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
C4 C3 1.424(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 C5 1.413(11) . ?
N2 C3 1.535(11) . ?
N2 H2C 0.9100 . ?
N1 C2 1.413(8) . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.425(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 C5 1.529(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 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 Sn1 S1 105.97(4) . . ?
S2 Sn1 S4 113.15(4) . . ?
S1 Sn1 S4 105.62(4) . . ?
S2 Sn1 S3 110.96(4) . . ?
S1 Sn1 S3 110.43(4) . . ?
S4 Sn1 S3 110.48(4) . . ?
S2 Ga2 S2 105.29(6) . 2 ?
S2 Ga2 S5 107.20(4) . 2 ?
S2 Ga2 S5 112.97(4) 2 2 ?
S2 Ga2 S5 112.97(4) . . ?
S2 Ga2 S5 107.20(4) 2 . ?
S5 Ga2 S5 111.17(5) 2 . ?
S4 Ga1 S3 105.89(4) . 3_556 ?
S4 Ga1 S5 110.66(4) . 4_556 ?
S3 Ga1 S5 111.40(4) 3_556 4_556 ?
S4 Ga1 S5 107.03(4) . . ?
S3 Ga1 S5 109.64(4) 3_556 . ?
S5 Ga1 S5 111.96(4) 4_556 . ?
Ga2 S5 Mn1 108.25(4) . 3_556 ?
Ga2 S5 Ga1 108.25(4) . 3_556 ?
Mn1 S5 Ga1 0.00(2) 3_556 3_556 ?
Ga2 S5 Ga1 109.21(4) . . ?
Mn1 S5 Ga1 107.54(4) 3_556 . ?
Ga1 S5 Ga1 107.54(4) 3_556 . ?
N3 Mn3 N4 128.0(2) . . ?
N3 Mn3 N1 95.7(2) . . ?
N4 Mn3 N1 76.78(18) . . ?
N3 Mn3 N2 80.0(3) . . ?
N4 Mn3 N2 76.8(2) . . ?
N1 Mn3 N2 142.28(19) . . ?
N3 Mn3 S1 110.49(15) . . ?
N4 Mn3 S1 120.50(13) . . ?
N1 Mn3 S1 110.00(15) . . ?
N2 Mn3 S1 106.50(13) . . ?
Ga1 S4 Sn1 106.81(4) . . ?
Mn1 S3 Ga1 0.00(2) 4_556 4_556 ?
Mn1 S3 Sn1 103.98(4) 4_556 . ?
Ga1 S3 Sn1 103.98(4) 4_556 . ?
Ga2 S2 Sn1 105.17(5) . . ?
Sn1 S1 Mn3 106.87(5) . . ?
C4 N4 C1 111.1(6) . . ?
C4 N4 Mn3 108.8(4) . . ?
C1 N4 Mn3 108.3(3) . . ?
C4 N4 H4C 109.5 . . ?
C1 N4 H4C 109.5 . . ?
Mn3 N4 H4C 109.5 . . ?
C6 N3 Mn3 107.1(4) . . ?
C6 N3 H3C 110.3 . . ?
Mn3 N3 H3C 110.3 . . ?
C6 N3 H3D 110.3 . . ?
Mn3 N3 H3D 110.3 . . ?
H3C N3 H3D 108.5 . . ?
N4 C4 C3 110.0(6) . . ?
N4 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N4 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 N2 C3 116.7(7) . . ?
C5 N2 Mn3 105.5(5) . . ?
C3 N2 Mn3 107.4(4) . . ?
C5 N2 H2C 109.0 . . ?
C3 N2 H2C 109.0 . . ?
Mn3 N2 H2C 109.0 . . ?
C2 N1 Mn3 110.8(4) . . ?
C2 N1 H1C 109.5 . . ?
Mn3 N1 H1C 109.5 . . ?
C2 N1 H1D 109.5 . . ?
Mn3 N1 H1D 109.5 . . ?
H1C N1 H1D 108.1 . . ?
C4 C3 N2 110.6(5) . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 C2 N1 110.2(6) . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C1 N4 113.2(5) . . ?
C2 C1 H1A 108.9 . . ?
N4 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N4 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C5 C6 N3 107.0(6) . . ?
C5 C6 H6A 110.3 . . ?
N3 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
N3 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C6 C5 N2 110.1(8) . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C5 H5B 109.6 . . ?
H5A C5 H5B 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
S2 Ga2 S5 Mn1 179.34(4) . . . 3_556 ?
S2 Ga2 S5 Mn1 -65.13(5) 2 . . 3_556 ?
S5 Ga2 S5 Mn1 58.78(3) 2 . . 3_556 ?
S2 Ga2 S5 Ga1 179.34(4) . . . 3_556 ?
S2 Ga2 S5 Ga1 -65.13(5) 2 . . 3_556 ?
S5 Ga2 S5 Ga1 58.78(3) 2 . . 3_556 ?
S2 Ga2 S5 Ga1 62.54(5) . . . . ?
S2 Ga2 S5 Ga1 178.07(4) 2 . . . ?
S5 Ga2 S5 Ga1 -58.02(3) 2 . . . ?
S4 Ga1 S5 Ga2 -63.37(5) . . . . ?
S3 Ga1 S5 Ga2 -177.79(4) 3_556 . . . ?
S5 Ga1 S5 Ga2 58.05(5) 4_556 . . . ?
S4 Ga1 S5 Mn1 179.37(4) . . . 3_556 ?
S3 Ga1 S5 Mn1 64.95(5) 3_556 . . 3_556 ?
S5 Ga1 S5 Mn1 -59.21(3) 4_556 . . 3_556 ?
S4 Ga1 S5 Ga1 179.37(4) . . . 3_556 ?
S3 Ga1 S5 Ga1 64.95(5) 3_556 . . 3_556 ?
S5 Ga1 S5 Ga1 -59.21(3) 4_556 . . 3_556 ?
S3 Ga1 S4 Sn1 179.43(4) 3_556 . . . ?
S5 Ga1 S4 Sn1 -59.72(5) 4_556 . . . ?
S5 Ga1 S4 Sn1 62.51(5) . . . . ?
S2 Sn1 S4 Ga1 -62.87(6) . . . . ?
S1 Sn1 S4 Ga1 -178.35(4) . . . . ?
S3 Sn1 S4 Ga1 62.22(5) . . . . ?
S2 Sn1 S3 Mn1 61.98(5) . . . 4_556 ?
S1 Sn1 S3 Mn1 179.18(4) . . . 4_556 ?
S4 Sn1 S3 Mn1 -64.35(5) . . . 4_556 ?
S2 Sn1 S3 Ga1 61.98(5) . . . 4_556 ?
S1 Sn1 S3 Ga1 179.18(4) . . . 4_556 ?
S4 Sn1 S3 Ga1 -64.35(5) . . . 4_556 ?
S2 Ga2 S2 Sn1 -173.48(6) 2 . . . ?
S5 Ga2 S2 Sn1 65.99(5) 2 . . . ?
S5 Ga2 S2 Sn1 -56.81(5) . . . . ?
S1 Sn1 S2 Ga2 172.94(4) . . . . ?
S4 Sn1 S2 Ga2 57.67(5) . . . . ?
S3 Sn1 S2 Ga2 -67.16(5) . . . . ?
S2 Sn1 S1 Mn3 118.89(5) . . . . ?
S4 Sn1 S1 Mn3 -120.81(5) . . . . ?
S3 Sn1 S1 Mn3 -1.35(6) . . . . ?
N3 Mn3 S1 Sn1 56.9(2) . . . . ?
N4 Mn3 S1 Sn1 -133.57(16) . . . . ?
N1 Mn3 S1 Sn1 -47.46(17) . . . . ?
N2 Mn3 S1 Sn1 142.2(2) . . . . ?
N3 Mn3 N4 C4 42.8(5) . . . . ?
N1 Mn3 N4 C4 129.7(5) . . . . ?
N2 Mn3 N4 C4 -23.1(4) . . . . ?
S1 Mn3 N4 C4 -124.6(4) . . . . ?
N3 Mn3 N4 C1 -78.1(5) . . . . ?
N1 Mn3 N4 C1 8.9(5) . . . . ?
N2 Mn3 N4 C1 -143.9(5) . . . . ?
S1 Mn3 N4 C1 114.5(5) . . . . ?
N4 Mn3 N3 C6 -83.3(6) . . . . ?
N1 Mn3 N3 C6 -161.0(6) . . . . ?
N2 Mn3 N3 C6 -18.9(6) . . . . ?
S1 Mn3 N3 C6 85.2(6) . . . . ?
C1 N4 C4 C3 169.9(6) . . . . ?
Mn3 N4 C4 C3 50.7(7) . . . . ?
N3 Mn3 N2 C5 -13.4(7) . . . . ?
N4 Mn3 N2 C5 119.7(7) . . . . ?
N1 Mn3 N2 C5 73.1(8) . . . . ?
S1 Mn3 N2 C5 -121.9(6) . . . . ?
N3 Mn3 N2 C3 -138.5(4) . . . . ?
N4 Mn3 N2 C3 -5.4(4) . . . . ?
N1 Mn3 N2 C3 -52.1(6) . . . . ?
S1 Mn3 N2 C3 112.9(4) . . . . ?
N3 Mn3 N1 C2 145.1(5) . . . . ?
N4 Mn3 N1 C2 17.4(5) . . . . ?
N2 Mn3 N1 C2 64.1(7) . . . . ?
S1 Mn3 N1 C2 -100.6(4) . . . . ?
N4 C4 C3 N2 -57.7(8) . . . . ?
C5 N2 C3 C4 -84.1(8) . . . . ?
Mn3 N2 C3 C4 34.1(7) . . . . ?
Mn3 N1 C2 C1 -41.8(7) . . . . ?
N1 C2 C1 N4 52.4(8) . . . . ?
C4 N4 C1 C2 -154.4(6) . . . . ?
Mn3 N4 C1 C2 -35.0(7) . . . . ?
Mn3 N3 C6 C5 46.7(8) . . . . ?
N3 C6 C5 N2 -63.0(9) . . . . ?
C3 N2 C5 C6 162.3(7) . . . . ?
Mn3 N2 C5 C6 43.1(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
N4 H4C S1 0.91 2.67 3.526(5) 157.4 8
N3 H3C S5 0.90 2.81 3.657(6) 157.8 6
N3 H3D S3 0.90 2.99 3.636(7) 130.6 .
N2 H2C S1 0.91 2.88 3.647(5) 143.1 2_655
N1 H1C S3 0.90 2.80 3.400(5) 125.7 .
N1 H1D S4 0.90 2.70 3.478(6) 144.8 6

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.078
