#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:18:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715080.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_7715080
loop_
_publ_author_name
'Salvarese, Nicola'
'Morellato, Nicolò'
'Gobbi, Carolina'
'Gandin, Valentina'
'De Franco, Michele'
'Marzano, Cristina'
'Dolmella, Alessandro'
'Bolzati, Cristina'
_publ_section_title
;
 Synthesis, characterization and in vitro cytotoxicity of
 gallium(III)-dithiocarbamate complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4526
_journal_page_last               4543
_journal_paper_doi               10.1039/d3dt03552b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C9 H18 Ga N3 S6'
_chemical_formula_sum            'C9 H18 Ga N3 S6'
_chemical_formula_weight         430.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.711(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.0141(4)
_cell_length_b                   14.1126(3)
_cell_length_c                   30.8701(8)
_cell_measurement_reflns_used    10470
_cell_measurement_temperature    175(4)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.5020
_cell_volume                     7135.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      175(4)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   19.00   87.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   57.0000  120.0000 136

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   78.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  179.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   92.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000 -120.0000 186

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   18.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   41.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -57.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
  6 omega  -68.00  -20.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  110.0000 -101.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega  -89.00    1.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -57.0000    0.0000 180
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0233845000
_diffrn_orient_matrix_UB_12      -0.0422131000
_diffrn_orient_matrix_UB_13      -0.0047810000
_diffrn_orient_matrix_UB_21      0.0349495000
_diffrn_orient_matrix_UB_22      -0.0250344000
_diffrn_orient_matrix_UB_23      -0.0020504000
_diffrn_orient_matrix_UB_31      0.0102942000
_diffrn_orient_matrix_UB_32      -0.0108650000
_diffrn_orient_matrix_UB_33      0.0233003000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        27.010
_diffrn_reflns_theta_max         29.788
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane / dichloromethane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6911
_reflns_number_total             9079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           e_611
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_database_code               7715080
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_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
Ga1 Ga 0.45901(6) 0.96746(8) 0.13600(3) 0.02186(14) Uani 0.9307(19) 1 d . . P A
1
Ga1A Ga 0.4768(8) 0.9572(13) 0.1477(5) 0.039(3) Uani 0.0693(19) 1 d . . P A 2
S1 S 0.51853(3) 1.10651(4) 0.11168(2) 0.02908(15) Uani 1 1 d . . . . .
S2 S 0.60862(4) 0.94023(4) 0.15572(2) 0.02582(14) Uani 1 1 d . . . . .
S3 S 0.41952(4) 0.88584(4) 0.06435(2) 0.02823(14) Uani 1 1 d . . . . .
S4 S 0.42814(4) 0.80554(5) 0.15306(2) 0.02815(14) Uani 1 1 d . . . . .
S5 S 0.32613(4) 1.04939(5) 0.12386(3) 0.0244(2) Uani 0.9307(19) 1 d . . P A 1
S5A S 0.3531(4) 1.0470(7) 0.1548(3) 0.016(2) Uani 0.0693(19) 1 d . . P A 2
S6 S 0.45658(4) 1.03360(5) 0.20803(2) 0.0275(2) Uani 0.9307(19) 1 d . . P A 1
S6A S 0.4986(5) 0.9916(7) 0.2262(3) 0.026(3) Uani 0.0693(19) 1 d . . P A 2
N1 N 0.68070(11) 1.09582(14) 0.13773(7) 0.0257(4) Uani 1 1 d . . . . .
H1 H 0.725584 1.063837 0.150073 0.031 Uiso 1 1 calc R U . . .
N2 N 0.39222(12) 0.70467(14) 0.07809(7) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.390095 0.657474 0.096369 0.034 Uiso 1 1 calc R U . . .
N3 N 0.32727(13) 1.14744(17) 0.19686(7) 0.0310(6) Uani 0.9307(19) 1 d . . P A 1
H3 H 0.279078 1.165470 0.180135 0.037 Uiso 0.9307(19) 1 calc R U P A 1
N3A N 0.3954(15) 1.118(2) 0.2401(12) 0.033(8) Uani 0.0693(19) 1 d . . P A 2
H3A H 0.420196 1.098896 0.267573 0.040 Uiso 0.0693(19) 1 calc R U P A 2
C1 C 0.61061(14) 1.05304(16) 0.13500(8) 0.0219(5) Uani 1 1 d . . . . .
C2 C 0.69032(14) 1.19161(18) 0.12205(9) 0.0303(6) Uani 1 1 d . . . . .
H2A H 0.743025 1.217858 0.140043 0.036 Uiso 1 1 calc R U . . .
H2B H 0.646169 1.232226 0.127072 0.036 Uiso 1 1 calc R U . . .
C3 C 0.68804(18) 1.1948(2) 0.07326(10) 0.0485(8) Uani 1 1 d . . . . .
H3B H 0.634914 1.171906 0.055138 0.073 Uiso 1 1 calc R U . . .
H3C H 0.731408 1.154395 0.068017 0.073 Uiso 1 1 calc R U . . .
H3D H 0.696292 1.260133 0.064692 0.073 Uiso 1 1 calc R U . . .
C4 C 0.41127(13) 0.78892(17) 0.09618(8) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.37445(16) 0.68336(19) 0.03045(8) 0.0333(6) Uani 1 1 d . . . . .
H5A H 0.419948 0.705800 0.018786 0.040 Uiso 1 1 calc R U . . .
H5B H 0.324265 0.717216 0.014015 0.040 Uiso 1 1 calc R U . . .
C6 C 0.36291(18) 0.5786(2) 0.02233(10) 0.0441(7) Uani 1 1 d . . . . .
H6A H 0.350677 0.565740 -0.010009 0.066 Uiso 1 1 calc R U . . .
H6B H 0.317536 0.556476 0.033629 0.066 Uiso 1 1 calc R U . . .
H6C H 0.412996 0.545172 0.038097 0.066 Uiso 1 1 calc R U . . .
C7 C 0.36625(15) 1.0839(2) 0.17909(10) 0.0235(6) Uani 0.9307(19) 1 d . . P A 1
C7A C 0.4124(18) 1.058(2) 0.2080(9) 0.006(5) Uiso 0.0693(19) 1 d . . P A 2
C8 C 0.35503(18) 1.1904(2) 0.24062(9) 0.0453(8) Uani 1 1 d . . . . .
H8AA H 0.403203 1.155268 0.258621 0.054 Uiso 0.9307(19) 1 calc R U P A 1
H8AB H 0.311435 1.185351 0.256205 0.054 Uiso 0.9307(19) 1 calc R U P A 1
H8BC H 0.337220 1.185377 0.268520 0.054 Uiso 0.0693(19) 1 calc R U P A 2
H8BD H 0.305039 1.182021 0.215548 0.054 Uiso 0.0693(19) 1 calc R U P A 2
C9 C 0.37726(18) 1.2919(2) 0.23828(10) 0.0478(8) Uani 1 1 d . . . . .
H9A H 0.420994 1.297295 0.223286 0.072 Uiso 1 1 calc R U . . .
H9B H 0.396045 1.317791 0.268801 0.072 Uiso 1 1 calc R U . . .
H9C H 0.329368 1.327421 0.221212 0.072 Uiso 1 1 calc R U . . .
Ga2 Ga 0.62271(2) 0.52740(2) 0.13399(2) 0.02411(7) Uani 1 1 d . . . . .
S7 S 0.49335(3) 0.54980(4) 0.15406(2) 0.02590(14) Uani 1 1 d . . . . .
S8 S 0.54143(4) 0.38913(4) 0.10678(2) 0.03151(15) Uani 1 1 d . . . . .
S9 S 0.69286(4) 0.46894(5) 0.20846(2) 0.02934(15) Uani 1 1 d . . . . .
S10 S 0.74954(3) 0.44992(4) 0.12719(2) 0.02609(14) Uani 1 1 d . . . . .
S11 S 0.66771(4) 0.69033(5) 0.14906(2) 0.02857(14) Uani 1 1 d . . . . .
S12 S 0.59117(4) 0.60772(4) 0.06089(2) 0.02775(14) Uani 1 1 d . . . . .
N4 N 0.40066(12) 0.39855(15) 0.12833(8) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.367994 0.428110 0.141614 0.041 Uiso 1 1 calc R U . . .
N5 N 0.82446(11) 0.37120(15) 0.20559(7) 0.0287(5) Uani 1 1 d . . . . .
H5 H 0.857826 0.349020 0.190655 0.034 Uiso 1 1 calc R U . . .
N6 N 0.63032(13) 0.79036(15) 0.07389(7) 0.0297(5) Uani 1 1 d . . . . .
H6 H 0.651142 0.837215 0.092220 0.036 Uiso 1 1 calc R U . . .
C10 C 0.47070(14) 0.44049(17) 0.12959(9) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.37238(16) 0.30816(19) 0.10709(12) 0.0472(8) Uani 1 1 d . . . . .
H11A H 0.341047 0.274516 0.125119 0.057 Uiso 1 1 calc R U . . .
H11B H 0.420141 0.268549 0.106565 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3195(2) 0.3207(2) 0.05994(11) 0.0566(9) Uani 1 1 d . . . . .
H12A H 0.351033 0.351781 0.041687 0.085 Uiso 1 1 calc R U . . .
H12B H 0.272200 0.359899 0.060324 0.085 Uiso 1 1 calc R U . . .
H12C H 0.300869 0.258573 0.046985 0.085 Uiso 1 1 calc R U . . .
C13 C 0.76298(13) 0.42455(17) 0.18342(8) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.84115(15) 0.3462(2) 0.25334(8) 0.0334(6) Uani 1 1 d . . . . .
H14A H 0.789355 0.329977 0.260373 0.040 Uiso 1 1 calc R U . . .
H14B H 0.865495 0.401324 0.272056 0.040 Uiso 1 1 calc R U . . .
C15 C 0.89886(17) 0.2632(2) 0.26436(10) 0.0390(7) Uani 1 1 d . . . . .
H15A H 0.873481 0.207796 0.247005 0.059 Uiso 1 1 calc R U . . .
H15B H 0.911059 0.249098 0.296584 0.059 Uiso 1 1 calc R U . . .
H15C H 0.949581 0.278826 0.256671 0.059 Uiso 1 1 calc R U . . .
C16 C 0.62918(13) 0.70617(17) 0.09194(8) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.60013(17) 0.81290(19) 0.02618(9) 0.0361(6) Uani 1 1 d . . . . .
H17A H 0.539859 0.807637 0.016750 0.043 Uiso 1 1 calc R U . . .
H17B H 0.622485 0.766956 0.008389 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6246(3) 0.9107(3) 0.01718(11) 0.0743(12) Uani 1 1 d . . . . .
H18A H 0.603558 0.924773 -0.014971 0.111 Uiso 1 1 calc R U . . .
H18B H 0.684296 0.915440 0.025963 0.111 Uiso 1 1 calc R U . . .
H18C H 0.602067 0.956134 0.034619 0.111 Uiso 1 1 calc R U . . .
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'
Ga Ga 0.2307 1.6083 '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
_geom_angle_publ_flag
S1 Ga1 S2 73.38(4) . . ?
S1 Ga1 S3 97.95(4) . . ?
S1 Ga1 S4 164.09(5) . . ?
S1 Ga1 S5 90.92(4) . . ?
S1 Ga1 S6 94.87(5) . . ?
S3 Ga1 S2 99.37(4) . . ?
S3 Ga1 S4 74.24(4) . . ?
S3 Ga1 S5 93.88(3) . . ?
S3 Ga1 S6 162.21(6) . . ?
S4 Ga1 S2 93.94(4) . . ?
S4 Ga1 S5 103.27(5) . . ?
S5 Ga1 S2 160.63(6) . . ?
S6 Ga1 S2 96.08(3) . . ?
S6 Ga1 S4 96.02(4) . . ?
S6 Ga1 S5 73.57(4) . . ?
S1 Ga1A S3 88.0(5) . . ?
S2 Ga1A S1 75.3(5) . . ?
S2 Ga1A S3 99.3(6) . . ?
S2 Ga1A S4 105.4(6) . . ?
S2 Ga1A S5A 153.5(9) . . ?
S2 Ga1A S6A 91.9(4) . . ?
S4 Ga1A S1 159.1(7) . . ?
S4 Ga1A S3 71.3(5) . . ?
S4 Ga1A S5A 97.7(6) . . ?
S4 Ga1A S6A 94.3(7) . . ?
S5A Ga1A S1 87.7(5) . . ?
S5A Ga1A S3 100.2(4) . . ?
S6A Ga1A S1 106.6(7) . . ?
S6A Ga1A S3 163.5(9) . . ?
S6A Ga1A S5A 73.3(6) . . ?
C1 S1 Ga1 85.65(8) . . ?
C1 S1 Ga1A 77.6(3) . . ?
C1 S2 Ga1 83.54(8) . . ?
C1 S2 Ga1A 88.8(5) . . ?
C4 S3 Ga1 84.34(9) . . ?
C4 S3 Ga1A 79.3(4) . . ?
C4 S4 Ga1 83.87(9) . . ?
C4 S4 Ga1A 90.9(4) . . ?
C7 S5 Ga1 83.20(9) . . ?
C7A S5A Ga1A 80.6(11) . . ?
C7 S6 Ga1 85.22(11) . . ?
C7A S6A Ga1A 83.9(10) . . ?
C1 N1 H1 117.2 . . ?
C1 N1 C2 125.68(19) . . ?
C2 N1 H1 117.2 . . ?
C4 N2 H2 117.4 . . ?
C4 N2 C5 125.3(2) . . ?
C5 N2 H2 117.4 . . ?
C7 N3 H3 116.5 . . ?
C7 N3 C8 127.0(2) . . ?
C8 N3 H3 116.5 . . ?
C7A N3A H3A 111.3 . . ?
C8 N3A H3A 111.3 . . ?
C8 N3A C7A 137(3) . . ?
S1 C1 S2 117.17(13) . . ?
N1 C1 S1 122.26(18) . . ?
N1 C1 S2 120.57(17) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.7(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
S3 C4 S4 117.45(14) . . ?
N2 C4 S3 121.81(18) . . ?
N2 C4 S4 120.74(18) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 C6 110.8(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S6 C7 S5 117.27(17) . . ?
N3 C7 S5 119.6(2) . . ?
N3 C7 S6 123.2(2) . . ?
S5A C7A S6A 120.5(18) . . ?
N3A C7A S5A 124(2) . . ?
N3A C7A S6A 115(2) . . ?
N3 C8 H8AA 109.1 . . ?
N3 C8 H8AB 109.1 . . ?
N3 C8 C9 112.5(3) . . ?
N3A C8 H8BC 104.7 . . ?
N3A C8 H8BD 104.7 . . ?
N3A C8 C9 130.4(13) . . ?
H8AA C8 H8AB 107.8 . . ?
H8BC C8 H8BD 105.7 . . ?
C9 C8 H8AA 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
C9 C8 H8BC 104.7 . . ?
C9 C8 H8BD 104.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S7 Ga2 S10 159.36(2) . . ?
S8 Ga2 S7 73.97(2) . . ?
S8 Ga2 S9 98.25(2) . . ?
S8 Ga2 S10 92.52(2) . . ?
S8 Ga2 S11 162.90(2) . . ?
S8 Ga2 S12 95.26(2) . . ?
S9 Ga2 S7 92.82(2) . . ?
S9 Ga2 S10 73.40(2) . . ?
S9 Ga2 S12 163.13(2) . . ?
S11 Ga2 S7 95.00(2) . . ?
S11 Ga2 S9 95.26(2) . . ?
S11 Ga2 S10 101.39(2) . . ?
S11 Ga2 S12 73.60(2) . . ?
S12 Ga2 S7 100.62(2) . . ?
S12 Ga2 S10 96.01(2) . . ?
C10 S7 Ga2 83.30(8) . . ?
C10 S8 Ga2 85.11(9) . . ?
C13 S9 Ga2 85.45(9) . . ?
C13 S10 Ga2 83.55(8) . . ?
C16 S11 Ga2 85.06(8) . . ?
C16 S12 Ga2 84.52(8) . . ?
C10 N4 H4 116.9 . . ?
C10 N4 C11 126.2(2) . . ?
C11 N4 H4 116.9 . . ?
C13 N5 H5 117.7 . . ?
C13 N5 C14 124.7(2) . . ?
C14 N5 H5 117.7 . . ?
C16 N6 H6 117.1 . . ?
C16 N6 C17 125.7(2) . . ?
C17 N6 H6 117.1 . . ?
S8 C10 S7 117.58(13) . . ?
N4 C10 S7 120.60(19) . . ?
N4 C10 S8 121.8(2) . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C12 111.8(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S9 C13 S10 117.45(14) . . ?
N5 C13 S9 121.84(19) . . ?
N5 C13 S10 120.70(18) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 C15 110.5(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S12 C16 S11 116.71(14) . . ?
N6 C16 S11 120.42(19) . . ?
N6 C16 S12 122.87(18) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 C18 110.6(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
Ga1 S1 2.4191(14) . ?
Ga1 S2 2.4817(11) . ?
Ga1 S3 2.4220(12) . ?
Ga1 S4 2.4340(14) . ?
Ga1 S5 2.4759(11) . ?
Ga1 S6 2.4222(12) . ?
Ga1A S1 2.570(19) . ?
Ga1A S2 2.201(14) . ?
Ga1A S3 2.687(15) . ?
Ga1A S4 2.317(19) . ?
Ga1A S5A 2.518(17) . ?
Ga1A S6A 2.400(18) . ?
S1 C1 1.712(2) . ?
S2 C1 1.719(2) . ?
S3 C4 1.712(2) . ?
S4 C4 1.717(2) . ?
S5 C7 1.726(3) . ?
S5A C7A 1.68(3) . ?
S6 C7 1.709(3) . ?
S6A C7A 1.70(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.319(3) . ?
N1 C2 1.460(3) . ?
N2 H2 0.8800 . ?
N2 C4 1.316(3) . ?
N2 C5 1.450(3) . ?
N3 H3 0.8800 . ?
N3 C7 1.320(4) . ?
N3 C8 1.439(3) . ?
N3A H3A 0.8800 . ?
N3A C7A 1.39(4) . ?
N3A C8 1.24(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.497(4) . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.488(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Ga2 S7 2.4630(6) . ?
Ga2 S8 2.4076(7) . ?
Ga2 S9 2.4299(7) . ?
Ga2 S10 2.4781(6) . ?
Ga2 S11 2.4283(7) . ?
Ga2 S12 2.4514(7) . ?
S7 C10 1.715(3) . ?
S8 C10 1.711(2) . ?
S9 C13 1.707(2) . ?
S10 C13 1.726(3) . ?
S11 C16 1.721(2) . ?
S12 C16 1.712(2) . ?
N4 H4 0.8800 . ?
N4 C10 1.322(3) . ?
N4 C11 1.455(3) . ?
N5 H5 0.8800 . ?
N5 C13 1.320(3) . ?
N5 C14 1.467(3) . ?
N6 H6 0.8800 . ?
N6 C16 1.315(3) . ?
N6 C17 1.457(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.500(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.507(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.489(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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
Ga1 S1 C1 S2 4.82(12) . . . . ?
Ga1 S1 C1 N1 -174.4(2) . . . . ?
Ga1 S2 C1 S1 -4.71(12) . . . . ?
Ga1 S2 C1 N1 174.6(2) . . . . ?
Ga1 S3 C4 S4 3.19(12) . . . . ?
Ga1 S3 C4 N2 -177.25(19) . . . . ?
Ga1 S4 C4 S3 -3.18(12) . . . . ?
Ga1 S4 C4 N2 177.26(19) . . . . ?
Ga1 S5 C7 S6 -8.02(14) . . . . ?
Ga1 S5 C7 N3 171.4(2) . . . . ?
Ga1 S6 C7 S5 8.17(14) . . . . ?
Ga1 S6 C7 N3 -171.2(2) . . . . ?
Ga1A S1 C1 S2 9.3(4) . . . . ?
Ga1A S1 C1 N1 -169.9(4) . . . . ?
Ga1A S2 C1 S1 -10.6(4) . . . . ?
Ga1A S2 C1 N1 168.6(5) . . . . ?
Ga1A S3 C4 S4 8.9(3) . . . . ?
Ga1A S3 C4 N2 -171.5(4) . . . . ?
Ga1A S4 C4 S3 -10.2(4) . . . . ?
Ga1A S4 C4 N2 170.3(4) . . . . ?
Ga1A S5A C7A S6A -12.0(16) . . . . ?
Ga1A S5A C7A N3A 169(3) . . . . ?
Ga1A S6A C7A S5A 12.5(17) . . . . ?
Ga1A S6A C7A N3A -168(2) . . . . ?
C1 N1 C2 C3 -86.0(3) . . . . ?
C2 N1 C1 S1 0.2(3) . . . . ?
C2 N1 C1 S2 -179.04(19) . . . . ?
C4 N2 C5 C6 174.7(2) . . . . ?
C5 N2 C4 S3 -1.4(3) . . . . ?
C5 N2 C4 S4 178.12(18) . . . . ?
C7 N3 C8 C9 109.0(3) . . . . ?
C7A N3A C8 C9 -87(4) . . . . ?
C8 N3 C7 S5 -174.0(2) . . . . ?
C8 N3 C7 S6 5.3(4) . . . . ?
C8 N3A C7A S5A -22(5) . . . . ?
C8 N3A C7A S6A 159(3) . . . . ?
Ga2 S7 C10 S8 -2.04(13) . . . . ?
Ga2 S7 C10 N4 178.4(2) . . . . ?
Ga2 S8 C10 S7 2.08(13) . . . . ?
Ga2 S8 C10 N4 -178.4(2) . . . . ?
Ga2 S9 C13 S10 3.72(12) . . . . ?
Ga2 S9 C13 N5 -175.0(2) . . . . ?
Ga2 S10 C13 S9 -3.66(12) . . . . ?
Ga2 S10 C13 N5 175.0(2) . . . . ?
Ga2 S11 C16 S12 -3.22(11) . . . . ?
Ga2 S11 C16 N6 177.37(19) . . . . ?
Ga2 S12 C16 S11 3.20(11) . . . . ?
Ga2 S12 C16 N6 -177.4(2) . . . . ?
C10 N4 C11 C12 -94.2(3) . . . . ?
C11 N4 C10 S7 177.3(2) . . . . ?
C11 N4 C10 S8 -2.2(4) . . . . ?
C13 N5 C14 C15 163.2(2) . . . . ?
C14 N5 C13 S9 -1.7(3) . . . . ?
C14 N5 C13 S10 179.64(19) . . . . ?
C16 N6 C17 C18 -170.0(3) . . . . ?
C17 N6 C16 S11 179.66(19) . . . . ?
C17 N6 C16 S12 0.3(3) . . . . ?
