#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:26:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033311
loop_
_publ_author_name
'Yue, Cheng-Yang'
'Lei, Xiao-Wu'
'Feng, Li-Juan'
'Wang, Chen'
'Gong, Ya-Ping'
'Liu, Xin-Ying'
_publ_section_title
;
 [Mn2Ga4Sn4S20](8-) T3 supertetrahedral nanocluster directed by a series
 of transition metal complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2416
_journal_page_last               2424
_journal_paper_doi               10.1039/c4dt02864c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H54 Ga2 Mn3 N12 O S10 Sn2'
_chemical_formula_weight         1292.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc130zqt
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.1350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.616(2)
_cell_length_b                   13.5823(11)
_cell_length_c                   26.546(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.70
_cell_volume                     8697.3(14)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49875
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9996
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+38.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                8036
_reflns_number_total             9996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02864c2.cif
_cod_data_source_block           C16N12H54Mn3Ga2Sn2S10O
_cod_depositor_comments
'Adding full bibliography for 7033310--7033312.cif.'
_cod_original_cell_volume        8697.1(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033311
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'
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
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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 .
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_4
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) . .
