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

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

data_NCF-4
_database_code_depnum_ccdc_archive 'CCDC 1588097'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H112 Ga4 Mn6 N16 S20 Sn4'
_chemical_formula_sum            'C48 H112 Ga4 Mn6 N16 S20 Sn4'
_chemical_formula_weight         2638.10

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   23.3697(4)
_cell_length_b                   23.3697(4)
_cell_length_c                   20.7308(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11322.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5210
_cell_measurement_theta_min      3.5190
_cell_measurement_theta_max      29.5940

_exptl_crystal_description       octahedron
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             5224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'Higashi, T.(1995).'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Agilent
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15512
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4972
_reflns_number_gt                3436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.8756
_reflns_Friedel_fraction_full    0.9970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6(Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0317P)²+58.4361P] 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         4972
_refine_ls_number_parameters     332
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.145
_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 0.39346(2) 0.36817(2) 0.74493(2) 0.03871(14) Uani 1 1 d . U . . .
Ga11 Ga 0.38780(3) 0.25644(3) 0.87519(3) 0.0398(2) Uani 0.6667 1 d . U P . .
Mn11 Mn 0.38780(3) 0.25644(3) 0.87519(3) 0.0398(2) Uani 0.3333 1 d . U P . .
Ga22 Ga 0.5000 0.2500 0.74439(4) 0.0315(2) Uani 0.6667 2 d S TU P . .
Mn22 Mn 0.5000 0.2500 0.74439(4) 0.0315(2) Uani 0.3333 2 d S TU P . .
S9 S 0.43894(6) 0.19568(6) 0.80657(7) 0.0392(4) Uani 1 1 d . U . . .
S12 S 0.32907(6) 0.31289(6) 0.81119(8) 0.0420(4) Uani 1 1 d . U . . .
S10 S 0.45087(7) 0.30845(7) 0.67674(7) 0.0448(4) Uani 1 1 d . U . . .
S11 S 0.45270(6) 0.42604(6) 0.81336(7) 0.0412(4) Uani 1 1 d . U . . .
S8 S 0.33913(7) 0.42987(6) 0.67927(8) 0.0461(4) Uani 1 1 d . U . . .
Mn1 Mn 0.25983(4) 0.36514(4) 0.62938(5) 0.0508(3) Uani 1 1 d . U . . .
N1_1 N 0.1990(2) 0.4405(2) 0.6407(3) 0.0600(15) Uani 1 1 d D U . . .
H1_1 H 0.2189 0.4725 0.6473 0.072 Uiso 1 1 calc R U . A 1
H2_1 H 0.1785 0.4449 0.6049 0.072 Uiso 1 1 calc R U . A 1
N2_1 N 0.2147(2) 0.3449(2) 0.7206(2) 0.0525(13) Uani 1 1 d D U . . .
H3_1 H 0.1880 0.3185 0.7131 0.063 Uiso 1 1 calc R U . B 1
H4_1 H 0.2394 0.3305 0.7489 0.063 Uiso 1 1 calc R U . B 1
C1_1 C 0.1590(7) 0.4295(6) 0.6982(6) 0.068(4) Uani 0.65(4) 1 d D U P C 1
H5_1 H 0.1269 0.4064 0.6824 0.082 Uiso 0.65(4) 1 calc R U P C 1
C2_1 C 0.1877(9) 0.3963(6) 0.7480(6) 0.068(4) Uani 0.65(4) 1 d D U P C 1
H6_1 H 0.2202 0.4203 0.7602 0.082 Uiso 0.65(4) 1 calc R U P C 1
C3_1 C 0.1566(11) 0.3878(8) 0.8093(7) 0.088(5) Uani 0.65(4) 1 d D U P C 1
H7_1 H 0.1833 0.3738 0.8415 0.106 Uiso 0.65(4) 1 calc R U P C 1
H8_1 H 0.1276 0.3587 0.8030 0.106 Uiso 0.65(4) 1 calc R U P C 1
C4_1 C 0.1285(11) 0.4411(9) 0.8345(7) 0.121(6) Uani 0.65(4) 1 d D U P C 1
H9_1 H 0.1010 0.4304 0.8675 0.145 Uiso 0.65(4) 1 calc R U P C 1
H10_1 H 0.1573 0.4650 0.8546 0.145 Uiso 0.65(4) 1 calc R U P C 1
C5_1 C 0.0990(10) 0.4745(10) 0.7848(8) 0.119(6) Uani 0.65(4) 1 d D U P C 1
H11_1 H 0.0879 0.5111 0.8032 0.143 Uiso 0.65(4) 1 calc R U P C 1
H12_1 H 0.0642 0.4546 0.7728 0.143 Uiso 0.65(4) 1 calc R U P C 1
C6_1 C 0.1340(10) 0.4855(7) 0.7242(7) 0.097(6) Uani 0.65(4) 1 d D U P C 1
H13_1 H 0.1648 0.5119 0.7340 0.116 Uiso 0.65(4) 1 calc R U P C 1
H14_1 H 0.1099 0.5029 0.6915 0.116 Uiso 0.65(4) 1 calc R U P C 1
C1A_1 C 0.1710(15) 0.4388(11) 0.7068(9) 0.079(6) Uani 0.35(4) 1 d D U P C 2
H15_1 H 0.1343 0.4194 0.6996 0.095 Uiso 0.35(4) 1 calc R U P C 2
C2A_1 C 0.2013(14) 0.4024(8) 0.7526(9) 0.058(5) Uani 0.35(4) 1 d D U P C 2
H16_1 H 0.2377 0.4210 0.7631 0.069 Uiso 0.35(4) 1 calc R U P C 2
C3A_1 C 0.167(2) 0.3994(13) 0.8127(13) 0.086(7) Uani 0.35(4) 1 d D U P C 2
H17_1 H 0.1872 0.3770 0.8445 0.104 Uiso 0.35(4) 1 calc R U P C 2
H18_1 H 0.1310 0.3797 0.8035 0.104 Uiso 0.35(4) 1 calc R U P C 2
C4A_1 C 0.1532(17) 0.4568(14) 0.8408(11) 0.105(7) Uani 0.35(4) 1 d D U P C 2
H19_1 H 0.1277 0.4518 0.8773 0.126 Uiso 0.35(4) 1 calc R U P C 2
H20_1 H 0.1884 0.4739 0.8566 0.126 Uiso 0.35(4) 1 calc R U P C 2
C5A_1 C 0.1264(18) 0.4960(16) 0.7940(12) 0.109(8) Uani 0.35(4) 1 d D U P C 2
H21_1 H 0.1266 0.5344 0.8119 0.131 Uiso 0.35(4) 1 calc R U P C 2
H22_1 H 0.0868 0.4848 0.7881 0.131 Uiso 0.35(4) 1 calc R U P C 2
C6A_1 C 0.1552(17) 0.4972(12) 0.7297(12) 0.091(7) Uani 0.35(4) 1 d D U P C 2
H23_1 H 0.1299 0.5149 0.6984 0.110 Uiso 0.35(4) 1 calc R U P C 2
H24_1 H 0.1895 0.5205 0.7325 0.110 Uiso 0.35(4) 1 calc R U P C 2
N1_2 N 0.3091(2) 0.2822(2) 0.6144(3) 0.0563(14) Uani 1 1 d D U . . .
H25_2 H 0.3388 0.2813 0.6413 0.068 Uiso 1 1 calc DR U . D 1
H26_2 H 0.2865 0.2527 0.6238 0.068 Uiso 1 1 calc R U . D 1
N2_2 N 0.2969(2) 0.3774(3) 0.5305(3) 0.0683(16) Uani 1 1 d D U . . .
H27_2 H 0.2694 0.3747 0.5009 0.082 Uiso 1 1 calc DR U . E 1
H28_2 H 0.3128 0.4119 0.5274 0.082 Uiso 1 1 calc R U . E 1
C1_2 C 0.3290(5) 0.2767(4) 0.5498(5) 0.075(3) Uani 0.704(13) 1 d D U P F 1
H29_2 H 0.2942 0.2648 0.5271 0.090 Uiso 0.704(13) 1 calc R U P F 1
C2_2 C 0.3408(6) 0.3321(4) 0.5198(6) 0.088(4) Uani 0.704(13) 1 d D U P F 1
H30_2 H 0.3727 0.3462 0.5461 0.105 Uiso 0.704(13) 1 calc R U P F 1
C3_2 C 0.3669(7) 0.3314(6) 0.4532(6) 0.104(5) Uani 0.704(13) 1 d D U P F 1
H31_2 H 0.3366 0.3262 0.4218 0.125 Uiso 0.704(13) 1 calc R U P F 1
H32_2 H 0.3845 0.3682 0.4450 0.125 Uiso 0.704(13) 1 calc R U P F 1
C4_2 C 0.4106(7) 0.2856(6) 0.4437(9) 0.141(6) Uani 0.704(13) 1 d D U P F 1
H33_2 H 0.4456 0.2969 0.4654 0.169 Uiso 0.704(13) 1 calc R U P F 1
H34_2 H 0.4190 0.2824 0.3981 0.169 Uiso 0.704(13) 1 calc R U P F 1
C5_2 C 0.3928(8) 0.2277(5) 0.4684(7) 0.132(5) Uani 0.704(13) 1 d D U P F 1
H35_2 H 0.3644 0.2119 0.4394 0.159 Uiso 0.704(13) 1 calc R U P F 1
H36_2 H 0.4258 0.2025 0.4677 0.159 Uiso 0.704(13) 1 calc R U P F 1
C6_2 C 0.3688(6) 0.2285(5) 0.5353(7) 0.083(4) Uani 0.704(13) 1 d D U P F 1
H37_2 H 0.3486 0.1928 0.5426 0.100 Uiso 0.704(13) 1 calc R U P F 1
H38_2 H 0.4004 0.2301 0.5656 0.100 Uiso 0.704(13) 1 calc R U P F 1
C1A_2 C 0.3556(7) 0.2996(9) 0.5559(8) 0.068(5) Uani 0.296(13) 1 d D U P F 2
H39_2 H 0.3820 0.3309 0.5662 0.082 Uiso 0.296(13) 1 calc DR U P F 2
C2A_2 C 0.3141(8) 0.3114(6) 0.5037(9) 0.070(4) Uani 0.296(13) 1 d D U P F 2
H40_2 H 0.2826 0.2841 0.4987 0.084 Uiso 0.296(13) 1 calc DR U P F 2
C3A_2 C 0.3492(16) 0.3243(13) 0.4436(12) 0.098(7) Uani 0.296(13) 1 d D U P F 2
H41_2 H 0.3243 0.3374 0.4092 0.118 Uiso 0.296(13) 1 calc R U P F 2
H42_2 H 0.3767 0.3544 0.4528 0.118 Uiso 0.296(13) 1 calc R U P F 2
C4A_2 C 0.3799(14) 0.2711(14) 0.4230(12) 0.114(8) Uani 0.296(13) 1 d D U P F 2
H43_2 H 0.4029 0.2790 0.3850 0.136 Uiso 0.296(13) 1 calc R U P F 2
H44_2 H 0.3524 0.2415 0.4122 0.136 Uiso 0.296(13) 1 calc R U P F 2
C5A_2 C 0.4181(12) 0.2510(17) 0.4776(13) 0.111(8) Uani 0.296(13) 1 d D U P F 2
H45_2 H 0.4361 0.2150 0.4658 0.133 Uiso 0.296(13) 1 calc R U P F 2
H46_2 H 0.4481 0.2789 0.4852 0.133 Uiso 0.296(13) 1 calc R U P F 2
C6A_2 C 0.3835(14) 0.2430(12) 0.5384(14) 0.091(7) Uani 0.296(13) 1 d D U P F 2
H47_2 H 0.3543 0.2141 0.5315 0.109 Uiso 0.296(13) 1 calc R U P F 2
H48_2 H 0.4081 0.2304 0.5732 0.109 Uiso 0.296(13) 1 calc R U P F 2


_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 S8 2.3546(15) . ?
Sn1 S10 2.3972(16) . ?
Sn1 S11 2.3995(15) . ?
Sn1 S12 2.4125(15) . ?
Ga11 S12 2.3205(16) . ?
Ga11 S11 2.3294(16) 16_657 ?
Ga11 S9 2.3367(16) 11_667 ?
Ga11 S9 2.3383(16) . ?
Ga22 S10 2.2695(16) . ?
Ga22 S10 2.2696(16) 6_554 ?
Ga22 S9 2.3040(15) 6_554 ?
Ga22 S9 2.3041(15) . ?
S9 Mn11 2.3367(16) 16_657 ?
S9 Ga11 2.3367(16) 16_657 ?
S11 Mn11 2.3294(16) 11_667 ?
S11 Ga11 2.3294(16) 11_667 ?
S11 Mn1 2.8673(18) 3 ?
S8 Mn1 2.6063(18) . ?
Mn1 N2_1 2.216(5) . ?
Mn1 N2_2 2.243(6) . ?
Mn1 N1_2 2.275(5) . ?
Mn1 N1_1 2.276(5) . ?
Mn1 S11 2.8673(18) 4_454 ?
N1_1 C1A_1 1.519(15) . ?
N1_1 C1_1 1.538(11) . ?
N2_1 C2_1 1.471(10) . ?
N2_1 C2A_1 1.532(15) . ?
C1_1 C2_1 1.454(11) . ?
C1_1 C6_1 1.530(11) . ?
C2_1 C3_1 1.477(11) . ?
C3_1 C4_1 1.502(11) . ?
C4_1 C5_1 1.465(11) . ?
C5_1 C6_1 1.522(11) . ?
C1A_1 C2A_1 1.459(13) . ?
C1A_1 C6A_1 1.492(14) . ?
C2A_1 C3A_1 1.488(14) . ?
C3A_1 C4A_1 1.494(14) . ?
C4A_1 C5A_1 1.475(14) . ?
C5A_1 C6A_1 1.495(14) . ?
N1_2 C1_2 1.425(10) . ?
N1_2 C1A_2 1.678(13) . ?
N2_2 C2A_2 1.688(13) . ?
N2_2 C2_2 1.491(12) . ?
C1_2 C2_2 1.462(11) . ?
C1_2 C6_2 1.491(10) . ?
C2_2 C3_2 1.510(10) . ?
C3_2 C4_2 1.494(11) . ?
C4_2 C5_2 1.504(12) . ?
C5_2 C6_2 1.496(11) . ?
C1A_2 C2A_2 1.479(14) . ?
C1A_2 C6A_2 1.520(14) . ?
C2A_2 C3A_2 1.521(14) . ?
C3A_2 C4A_2 1.498(14) . ?
C4A_2 C5A_2 1.517(14) . ?
C5A_2 C6A_2 1.509(14) . ?

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
S8 Sn1 S10 108.51(6) . . ?
S8 Sn1 S11 107.92(5) . . ?
S10 Sn1 S11 110.72(5) . . ?
S8 Sn1 S12 108.71(6) . . ?
S10 Sn1 S12 111.90(6) . . ?
S11 Sn1 S12 108.98(5) . . ?
S12 Ga11 S11 103.91(6) . 16_657 ?
S12 Ga11 S9 112.22(6) . 11_667 ?
S11 Ga11 S9 109.52(6) 16_657 11_667 ?
S12 Ga11 S9 107.44(6) . . ?
S11 Ga11 S9 109.43(6) 16_657 . ?
S9 Ga11 S9 113.83(7) 11_667 . ?
S10 Ga22 S10 103.67(8) . 6_554 ?
S10 Ga22 S9 109.12(5) . 6_554 ?
S10 Ga22 S9 111.34(5) 6_554 6_554 ?
S10 Ga22 S9 111.34(5) . . ?
S10 Ga22 S9 109.12(5) 6_554 . ?
S9 Ga22 S9 111.96(8) 6_554 . ?
Ga22 S9 Mn11 108.62(6) . 16_657 ?
Ga22 S9 Ga11 108.62(6) . 16_657 ?
Mn11 S9 Ga11 0.0 16_657 16_657 ?
Ga22 S9 Ga11 108.81(6) . . ?
Mn11 S9 Ga11 105.2 16_657 . ?
Ga11 S9 Ga11 105.22(6) 16_657 . ?
Ga11 S12 Sn1 105.13(6) . . ?
Ga22 S10 Sn1 105.61(6) . . ?
Mn11 S11 Ga11 0.0 11_667 11_667 ?
Mn11 S11 Sn1 105.87(6) 11_667 . ?
Ga11 S11 Sn1 105.87(6) 11_667 . ?
Mn11 S11 Mn1 118.32(6) 11_667 3 ?
Ga11 S11 Mn1 118.32(6) 11_667 3 ?
Sn1 S11 Mn1 110.37(6) . 3 ?
Sn1 S8 Mn1 104.91(6) . . ?
N2_1 Mn1 N2_2 172.0(2) . . ?
N2_1 Mn1 N1_2 100.10(19) . . ?
N2_2 Mn1 N1_2 77.8(2) . . ?
N2_1 Mn1 N1_1 77.28(19) . . ?
N2_2 Mn1 N1_1 103.7(2) . . ?
N1_2 Mn1 N1_1 171.7(2) . . ?
N2_1 Mn1 S8 97.13(14) . . ?
N2_2 Mn1 S8 90.81(15) . . ?
N1_2 Mn1 S8 100.87(14) . . ?
N1_1 Mn1 S8 87.34(15) . . ?
N2_1 Mn1 S11 87.93(14) . 4_454 ?
N2_2 Mn1 S11 84.14(15) . 4_454 ?
N1_2 Mn1 S11 79.02(14) . 4_454 ?
N1_1 Mn1 S11 92.93(15) . 4_454 ?
S8 Mn1 S11 174.86(6) . 4_454 ?
C1A_1 N1_1 Mn1 110.0(8) . . ?
C1_1 N1_1 Mn1 109.3(5) . . ?
C2_1 N2_1 Mn1 111.1(6) . . ?
C2A_1 N2_1 Mn1 106.3(9) . . ?
C2_1 C1_1 N1_1 111.0(9) . . ?
C2_1 C1_1 C6_1 112.5(8) . . ?
N1_1 C1_1 C6_1 111.2(9) . . ?
N2_1 C2_1 C1_1 111.1(9) . . ?
N2_1 C2_1 C3_1 115.7(9) . . ?
C1_1 C2_1 C3_1 117.1(9) . . ?
C2_1 C3_1 C4_1 113.8(9) . . ?
C5_1 C4_1 C3_1 113.8(9) . . ?
C4_1 C5_1 C6_1 114.7(9) . . ?
C5_1 C6_1 C1_1 110.6(9) . . ?
N1_1 C1A_1 C2A_1 113.2(15) . . ?
N1_1 C1A_1 C6A_1 111.6(16) . . ?
C2A_1 C1A_1 C6A_1 116.4(18) . . ?
C1A_1 C2A_1 N2_1 109.1(15) . . ?
C1A_1 C2A_1 C3A_1 108.0(17) . . ?
N2_1 C2A_1 C3A_1 115.6(17) . . ?
C2A_1 C3A_1 C4A_1 113.4(18) . . ?
C5A_1 C4A_1 C3A_1 113.0(18) . . ?
C4A_1 C5A_1 C6A_1 114.0(17) . . ?
C1A_1 C6A_1 C5A_1 112.2(17) . . ?
C1_2 N1_2 Mn1 111.7(5) . . ?
C1A_2 N1_2 Mn1 102.7(7) . . ?
C2A_2 N2_2 Mn1 106.1(7) . . ?
C2_2 N2_2 Mn1 108.1(5) . . ?
N1_2 C1_2 C2_2 112.4(8) . . ?
N1_2 C1_2 C6_2 117.5(9) . . ?
C2_2 C1_2 C6_2 117.8(8) . . ?
C1_2 C2_2 N2_2 115.8(8) . . ?
C1_2 C2_2 C3_2 117.0(8) . . ?
N2_2 C2_2 C3_2 115.0(9) . . ?
C4_2 C3_2 C2_2 113.9(9) . . ?
C3_2 C4_2 C5_2 114.2(10) . . ?
C6_2 C5_2 C4_2 114.1(10) . . ?
C1_2 C6_2 C5_2 115.5(9) . . ?
N1_2 C1A_2 C2A_2 98.6(12) . . ?
N1_2 C1A_2 C6A_2 103.8(14) . . ?
C2A_2 C1A_2 C6A_2 105.5(17) . . ?
N2_2 C2A_2 C1A_2 94.9(12) . . ?
N2_2 C2A_2 C3A_2 102.5(14) . . ?
C1A_2 C2A_2 C3A_2 106.4(17) . . ?
C4A_2 C3A_2 C2A_2 109.1(18) . . ?
C3A_2 C4A_2 C5A_2 109(2) . . ?
C6A_2 C5A_2 C4A_2 110(2) . . ?
C1A_2 C6A_2 C5A_2 108.8(18) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.096



