#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:18:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715083.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_7715083
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         'C27 H54 Ga N3 O6 S6'
_chemical_formula_sum            'C27 H54 Ga N3 O6 S6'
_chemical_formula_weight         778.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.8698(18)
_cell_angle_beta                 100.4319(19)
_cell_angle_gamma                94.3380(14)
_cell_formula_units_Z            2
_cell_length_a                   10.03891(18)
_cell_length_b                   13.4326(2)
_cell_length_c                   15.1709(4)
_cell_measurement_reflns_used    10712
_cell_measurement_temperature    172.8(5)
_cell_measurement_theta_max      29.3100
_cell_measurement_theta_min      2.6950
_cell_volume                     1947.02(7)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      172.8(5)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8860
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   65.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   77.0000 -120.0000 150

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   92.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000   30.0000 196

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   61.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  179.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   62.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -99.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega  -40.00   54.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509    0.0000 -180.0000 188

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00    6.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -17.00   62.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -99.0000  -30.0000 158

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   66.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000 -150.0000 144

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00    1.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega  -52.00  -26.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -19.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   31.00   61.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -19.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   43.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -38.0000  -30.0000 136

#__ type_ start__ end____ width___ exp.time_
 13 omega  -19.00   22.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega  -83.00  -28.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  133.0000  142.0000 110
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0085533000
_diffrn_orient_matrix_UB_12      -0.0543951000
_diffrn_orient_matrix_UB_13      -0.0154434000
_diffrn_orient_matrix_UB_21      0.0116722000
_diffrn_orient_matrix_UB_22      -0.0042211000
_diffrn_orient_matrix_UB_23      0.0464817000
_diffrn_orient_matrix_UB_31      -0.0709126000
_diffrn_orient_matrix_UB_32      -0.0008699000
_diffrn_orient_matrix_UB_33      -0.0006651000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32664
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60682
_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            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9898
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+1.4780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8195
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           exp_615
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_database_code               7715083
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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
Ga1 Ga 0.68283(2) 0.069951(18) 0.295681(16) 0.02667(7) Uani 1 1 d . . .
S1 S 0.61055(5) -0.11678(4) 0.25284(4) 0.02950(11) Uani 1 1 d . . .
S2 S 0.49110(6) 0.04263(4) 0.36736(4) 0.03314(12) Uani 1 1 d . . .
S3 S 0.87006(5) 0.06175(4) 0.41786(4) 0.02758(11) Uani 1 1 d . . .
S4 S 0.75310(6) 0.24680(4) 0.38651(4) 0.03345(12) Uani 1 1 d . . .
S5 S 0.83489(5) 0.06627(4) 0.18787(4) 0.02995(12) Uani 1 1 d . . .
S6 S 0.55499(5) 0.11528(4) 0.16274(4) 0.03012(12) Uani 1 1 d . . .
O1 O 0.08403(16) -0.19644(13) 0.26926(12) 0.0388(4) Uani 1 1 d . . .
O2 O 0.4732(5) -0.4192(3) 0.2726(3) 0.0645(13) Uiso 0.615(8) 1 d PD A 1
O2A O 0.4379(7) -0.4328(5) 0.2894(5) 0.062(2) Uiso 0.385(8) 1 d PD A 2
O3 O 1.26469(19) 0.28160(16) 0.48562(14) 0.0533(5) Uani 1 1 d D . .
O4 O 1.0116(7) 0.5008(3) 0.6623(4) 0.0426(12) Uiso 0.568(17) 1 d PD B 1
O4A O 0.9703(9) 0.5075(4) 0.6437(5) 0.0430(16) Uiso 0.432(17) 1 d PD B 2
O5 O 0.6909(2) 0.30708(13) -0.02889(13) 0.0464(4) Uani 1 1 d D . .
O6 O 0.80766(17) -0.07495(13) -0.05285(12) 0.0394(4) Uani 1 1 d . . .
N1 N 0.39151(17) -0.15608(14) 0.32292(13) 0.0301(4) Uani 1 1 d . . .
N2 N 0.98624(18) 0.25152(14) 0.50590(13) 0.0304(4) Uani 1 1 d . C .
N3 N 0.70596(17) 0.11528(13) 0.03527(12) 0.0273(4) Uani 1 1 d . D .
C1 C 0.4865(2) -0.08552(17) 0.31529(14) 0.0277(4) Uani 1 1 d . . .
C2 C 0.2893(2) -0.12787(19) 0.37968(16) 0.0351(5) Uani 1 1 d . . .
H2A H 0.3283 -0.0684 0.4296 0.042 Uiso 1 1 calc R . .
H2B H 0.2672 -0.1842 0.4069 0.042 Uiso 1 1 calc R . .
C3 C 0.1601(2) -0.10358(18) 0.32517(17) 0.0367(5) Uani 1 1 d . . .
H3A H 0.1065 -0.0685 0.3669 0.044 Uiso 1 1 calc R . .
H3B H 0.1823 -0.0586 0.2866 0.044 Uiso 1 1 calc R . .
C4 C -0.0404(2) -0.1800(2) 0.21586(19) 0.0446(6) Uani 1 1 d . . .
H4A H -0.0213 -0.1410 0.1719 0.054 Uiso 1 1 calc R . .
H4B H -0.0931 -0.1409 0.2559 0.054 Uiso 1 1 calc R . .
C5 C -0.1197(3) -0.2816(3) 0.1657(2) 0.0669(9) Uani 1 1 d . . .
H5A H -0.0673 -0.3197 0.1259 0.100 Uiso 1 1 calc R . .
H5B H -0.2038 -0.2709 0.1294 0.100 Uiso 1 1 calc R . .
H5C H -0.1390 -0.3195 0.2095 0.100 Uiso 1 1 calc R . .
C6 C 0.3819(2) -0.26448(17) 0.27419(17) 0.0358(5) Uani 1 1 d . A .
H6A H 0.4120 -0.2692 0.2163 0.043 Uiso 1 1 calc R . .
H6B H 0.2875 -0.2952 0.2602 0.043 Uiso 1 1 calc R . .
C7 C 0.4686(4) -0.3230(2) 0.3322(2) 0.0647(9) Uani 1 1 d D . .
H7AA H 0.5597 -0.2865 0.3560 0.078 Uiso 0.615(8) 1 calc PR A 1
H7AB H 0.4282 -0.3320 0.3837 0.078 Uiso 0.615(8) 1 calc PR A 1
H7BC H 0.5644 -0.3011 0.3368 0.078 Uiso 0.385(8) 1 calc PR A 2
H7BD H 0.4497 -0.3090 0.3939 0.078 Uiso 0.385(8) 1 calc PR A 2
C8 C 0.5890(6) -0.4664(4) 0.3031(4) 0.0635(16) Uiso 0.615(8) 1 d PD A 1
H8A H 0.5914 -0.4733 0.3656 0.076 Uiso 0.615(8) 1 calc PR A 1
H8B H 0.6721 -0.4251 0.3022 0.076 Uiso 0.615(8) 1 calc PR A 1
C8A C 0.5385(12) -0.4584(11) 0.2305(9) 0.106(5) Uiso 0.385(8) 1 d PD A 2
H8AA H 0.4947 -0.5083 0.1739 0.127 Uiso 0.385(8) 1 calc PR A 2
H8AB H 0.5728 -0.3970 0.2140 0.127 Uiso 0.385(8) 1 calc PR A 2
C9 C 0.5769(7) -0.5677(5) 0.2397(5) 0.081(2) Uiso 0.615(8) 1 d PD A 1
H9A H 0.4947 -0.6080 0.2416 0.121 Uiso 0.615(8) 1 calc PR A 1
H9B H 0.6541 -0.6020 0.2580 0.121 Uiso 0.615(8) 1 calc PR A 1
H9C H 0.5740 -0.5598 0.1781 0.121 Uiso 0.615(8) 1 calc PR A 1
C9A C 0.6502(14) -0.4998(11) 0.2780(10) 0.104(4) Uiso 0.385(8) 1 d PD A 2
H9AA H 0.6916 -0.4512 0.3348 0.156 Uiso 0.385(8) 1 calc PR A 2
H9AB H 0.7165 -0.5131 0.2398 0.156 Uiso 0.385(8) 1 calc PR A 2
H9AC H 0.6169 -0.5628 0.2910 0.156 Uiso 0.385(8) 1 calc PR A 2
C10 C 0.8820(2) 0.19421(16) 0.44432(14) 0.0274(4) Uani 1 1 d . . .
C11 C 1.0998(2) 0.20435(18) 0.55006(16) 0.0352(5) Uani 1 1 d . . .
H11A H 1.0644 0.1396 0.5603 0.042 Uiso 1 1 calc R C .
H11B H 1.1416 0.2493 0.6097 0.042 Uiso 1 1 calc R . .
C12 C 1.2058(2) 0.1856(2) 0.49235(19) 0.0439(6) Uani 1 1 d . C .
H12A H 1.2753 0.1496 0.5207 0.053 Uiso 1 1 calc R . .
H12B H 1.1644 0.1436 0.4313 0.053 Uiso 1 1 calc R . .
C13 C 1.3583(10) 0.2821(6) 0.4279(6) 0.060(3) Uiso 0.469(16) 1 d PD C 1
H13A H 1.3148 0.2494 0.3644 0.072 Uiso 0.469(16) 1 calc PR C 1
H13B H 1.4338 0.2452 0.4464 0.072 Uiso 0.469(16) 1 calc PR C 1
C13A C 1.2922(15) 0.2751(7) 0.3955(7) 0.097(3) Uiso 0.531(16) 1 d PD C 2
H13C H 1.2078 0.2545 0.3498 0.117 Uiso 0.531(16) 1 calc PR C 2
H13D H 1.3532 0.2237 0.3824 0.117 Uiso 0.531(16) 1 calc PR C 2
C14 C 1.4080(16) 0.3924(9) 0.4370(13) 0.123(5) Uiso 0.469(16) 1 d PD C 1
H14A H 1.3317 0.4286 0.4211 0.184 Uiso 0.469(16) 1 calc PR C 1
H14B H 1.4698 0.3966 0.3962 0.184 Uiso 0.469(16) 1 calc PR C 1
H14C H 1.4542 0.4229 0.4995 0.184 Uiso 0.469(16) 1 calc PR C 1
C14A C 1.3539(12) 0.3740(7) 0.3901(9) 0.098(3) Uiso 0.531(16) 1 d PD C 2
H14D H 1.3155 0.4279 0.4266 0.148 Uiso 0.531(16) 1 calc PR C 2
H14E H 1.3367 0.3789 0.3269 0.148 Uiso 0.531(16) 1 calc PR C 2
H14F H 1.4506 0.3806 0.4131 0.148 Uiso 0.531(16) 1 calc PR C 2
C15 C 0.9978(3) 0.36440(17) 0.53038(17) 0.0375(5) Uani 1 1 d . . .
H15A H 0.9488 0.3881 0.4793 0.045 Uiso 1 1 calc R C .
H15B H 1.0929 0.3925 0.5420 0.045 Uiso 1 1 calc R . .
C16 C 0.9394(3) 0.4022(2) 0.6158(2) 0.0531(7) Uani 1 1 d . B .
H16A H 0.8428 0.4072 0.5984 0.064 Uiso 0.568(17) 1 calc PR B 1
H16B H 0.9512 0.3548 0.6557 0.064 Uiso 0.568(17) 1 calc PR B 1
H16C H 0.8413 0.3836 0.6018 0.064 Uiso 0.432(17) 1 calc PR B 2
H16D H 0.9787 0.3708 0.6647 0.064 Uiso 0.432(17) 1 calc PR B 2
C17 C 0.9842(8) 0.5393(5) 0.7515(5) 0.0526(17) Uiso 0.568(17) 1 d PD B 1
H17A H 1.0120 0.4931 0.7904 0.063 Uiso 0.568(17) 1 calc PR B 1
H17B H 0.8869 0.5417 0.7465 0.063 Uiso 0.568(17) 1 calc PR B 1
C17A C 0.9516(10) 0.5477(6) 0.7328(6) 0.050(2) Uiso 0.432(17) 1 d PD B 2
H17C H 0.9897 0.5061 0.7736 0.060 Uiso 0.432(17) 1 calc PR B 2
H17D H 0.8550 0.5471 0.7330 0.060 Uiso 0.432(17) 1 calc PR B 2
C18 C 1.0559(8) 0.6415(5) 0.7942(6) 0.064(2) Uiso 0.568(17) 1 d PD B 1
H18A H 1.1518 0.6401 0.7961 0.097 Uiso 0.568(17) 1 calc PR B 1
H18B H 1.0407 0.6632 0.8559 0.097 Uiso 0.568(17) 1 calc PR B 1
H18C H 1.0226 0.6887 0.7588 0.097 Uiso 0.568(17) 1 calc PR B 1
C18A C 1.0216(11) 0.6560(6) 0.7659(8) 0.060(2) Uiso 0.432(17) 1 d PD B 2
H18D H 1.1152 0.6568 0.7598 0.091 Uiso 0.432(17) 1 calc PR B 2
H18E H 1.0176 0.6822 0.8295 0.091 Uiso 0.432(17) 1 calc PR B 2
H18F H 0.9767 0.6984 0.7294 0.091 Uiso 0.432(17) 1 calc PR B 2
C19 C 0.7006(2) 0.10050(15) 0.11783(14) 0.0261(4) Uani 1 1 d . . .
C20 C 0.5883(2) 0.14409(18) -0.02213(15) 0.0332(5) Uani 1 1 d . . .
H20A H 0.5054 0.1098 -0.0126 0.040 Uiso 1 1 calc R D .
H20B H 0.5927 0.1198 -0.0866 0.040 Uiso 1 1 calc R . .
C21 C 0.5806(3) 0.25839(19) -0.00180(18) 0.0416(6) Uani 1 1 d . D .
H21A H 0.4949 0.2722 -0.0353 0.050 Uiso 1 1 calc R . .
H21B H 0.5849 0.2851 0.0637 0.050 Uiso 1 1 calc R . .
C22 C 0.7114(13) 0.4169(5) -0.0070(7) 0.050(2) Uiso 0.48(3) 1 d PD D 1
H22A H 0.7245 0.4435 0.0593 0.060 Uiso 0.48(3) 1 calc PR D 1
H22B H 0.6314 0.4426 -0.0361 0.060 Uiso 0.48(3) 1 calc PR D 1
C22A C 0.6659(13) 0.4118(5) -0.0238(7) 0.056(2) Uiso 0.52(3) 1 d PD D 2
H22C H 0.6564 0.4448 0.0381 0.067 Uiso 0.52(3) 1 calc PR D 2
H22D H 0.5825 0.4143 -0.0666 0.067 Uiso 0.52(3) 1 calc PR D 2
C23 C 0.8334(14) 0.4532(7) -0.0399(6) 0.066(3) Uiso 0.48(3) 1 d PD D 1
H23A H 0.9137 0.4327 -0.0071 0.100 Uiso 0.48(3) 1 calc PR D 1
H23B H 0.8424 0.5269 -0.0289 0.100 Uiso 0.48(3) 1 calc PR D 1
H23C H 0.8227 0.4235 -0.1048 0.100 Uiso 0.48(3) 1 calc PR D 1
C23A C 0.7850(13) 0.4654(6) -0.0482(6) 0.062(2) Uiso 0.52(3) 1 d PD D 2
H23D H 0.8669 0.4619 -0.0058 0.093 Uiso 0.52(3) 1 calc PR D 2
H23E H 0.7718 0.5361 -0.0448 0.093 Uiso 0.52(3) 1 calc PR D 2
H23F H 0.7926 0.4326 -0.1099 0.093 Uiso 0.52(3) 1 calc PR D 2
C24 C 0.8306(2) 0.10811(19) -0.00293(16) 0.0350(5) Uani 1 1 d . . .
H24A H 0.9064 0.1047 0.0457 0.042 Uiso 1 1 calc R D .
H24B H 0.8504 0.1701 -0.0233 0.042 Uiso 1 1 calc R . .
C25 C 0.8206(3) 0.01576(19) -0.08315(16) 0.0389(5) Uani 1 1 d . D .
H25A H 0.7422 0.0161 -0.1309 0.047 Uiso 1 1 calc R . .
H25B H 0.9017 0.0192 -0.1093 0.047 Uiso 1 1 calc R . .
C26 C 0.7920(2) -0.1636(2) -0.12731(19) 0.0450(6) Uani 1 1 d . . .
H26A H 0.8720 -0.1645 -0.1549 0.054 Uiso 1 1 calc R . .
H26B H 0.7131 -0.1623 -0.1744 0.054 Uiso 1 1 calc R . .
C27 C 0.7741(4) -0.2568(2) -0.0909(3) 0.0682(9) Uani 1 1 d . . .
H27A H 0.8532 -0.2579 -0.0449 0.102 Uiso 1 1 calc R . .
H27B H 0.7629 -0.3172 -0.1405 0.102 Uiso 1 1 calc R . .
H27C H 0.6948 -0.2553 -0.0637 0.102 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S2 Ga1 S1 73.465(19) . . ?
S2 Ga1 S4 94.72(2) . . ?
S2 Ga1 S5 164.51(2) . . ?
S3 Ga1 S1 94.404(19) . . ?
S3 Ga1 S2 100.56(2) . . ?
S3 Ga1 S4 73.947(19) . . ?
S3 Ga1 S5 91.102(19) . . ?
S4 Ga1 S1 161.90(2) . . ?
S5 Ga1 S1 95.67(2) . . ?
S5 Ga1 S4 98.31(2) . . ?
S6 Ga1 S1 99.20(2) . . ?
S6 Ga1 S2 96.46(2) . . ?
S6 Ga1 S3 160.67(2) . . ?
S6 Ga1 S4 95.66(2) . . ?
S6 Ga1 S5 74.012(18) . . ?
C1 S1 Ga1 84.43(8) . . ?
C1 S2 Ga1 85.80(7) . . ?
C10 S3 Ga1 84.77(7) . . ?
C10 S4 Ga1 84.07(7) . . ?
C19 S5 Ga1 85.17(7) . . ?
C19 S6 Ga1 85.45(7) . . ?
C3 O1 C4 112.56(19) . . ?
C7 O2 C8 112.4(4) . . ?
C7 O2A C8A 106.4(8) . . ?
C12 O3 C13A 110.6(4) . . ?
C13 O3 C12 118.0(3) . . ?
C13 O3 C13A 30.2(5) . . ?
C17 O4 C16 113.8(4) . . ?
C16 O4A C17A 112.9(5) . . ?
C21 O5 C22 118.3(4) . . ?
C21 O5 C22A 106.8(4) . . ?
C22 O5 C22A 19.0(4) . . ?
C25 O6 C26 111.40(19) . . ?
C1 N1 C2 121.16(19) . . ?
C1 N1 C6 121.86(18) . . ?
C6 N1 C2 116.96(17) . . ?
C10 N2 C11 121.13(18) . . ?
C10 N2 C15 122.20(19) . . ?
C15 N2 C11 116.62(18) . . ?
C19 N3 C20 121.32(18) . . ?
C19 N3 C24 122.47(17) . . ?
C20 N3 C24 116.17(17) . . ?
S1 C1 S2 116.26(12) . . ?
N1 C1 S1 122.19(17) . . ?
N1 C1 S2 121.55(16) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.81(19) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C3 C2 109.14(19) . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
O1 C4 C5 109.1(2) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C7 110.8(2) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
O2 C7 O2A 20.7(3) . . ?
O2 C7 C6 105.7(3) . . ?
O2 C7 H7AA 110.6 . . ?
O2 C7 H7AB 110.6 . . ?
O2 C7 H7BC 92.9 . . ?
O2 C7 H7BD 128.4 . . ?
O2A C7 C6 109.2(4) . . ?
O2A C7 H7AA 124.9 . . ?
O2A C7 H7AB 90.7 . . ?
O2A C7 H7BC 109.8 . . ?
O2A C7 H7BD 109.8 . . ?
C6 C7 H7AA 110.6 . . ?
C6 C7 H7AB 110.6 . . ?
C6 C7 H7BC 109.8 . . ?
C6 C7 H7BD 109.8 . . ?
H7AA C7 H7AB 108.7 . . ?
H7AA C7 H7BC 19.4 . . ?
H7AA C7 H7BD 90.5 . . ?
H7AB C7 H7BC 124.5 . . ?
H7AB C7 H7BD 20.8 . . ?
H7BC C7 H7BD 108.3 . . ?
O2 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
O2 C8 C9 107.0(5) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
O2A C8A H8AA 109.5 . . ?
O2A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A O2A 110.6(11) . . ?
C9A C8A H8AA 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
S4 C10 S3 116.37(12) . . ?
N2 C10 S3 121.22(16) . . ?
N2 C10 S4 122.40(16) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 111.9(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
O3 C12 C11 108.2(2) . . ?
O3 C12 H12A 110.1 . . ?
O3 C12 H12B 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O3 C13 H13A 110.4 . . ?
O3 C13 H13B 110.4 . . ?
O3 C13 C14 106.6(7) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
O3 C13A H13C 109.7 . . ?
O3 C13A H13D 109.7 . . ?
O3 C13A C14A 110.0(7) . . ?
H13C C13A H13D 108.2 . . ?
C14A C13A H13C 109.7 . . ?
C14A C13A H13D 109.7 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
N2 C15 C16 110.4(2) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
O4 C16 C15 107.1(2) . . ?
O4 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
O4 C16 H16C 126.7 . . ?
O4 C16 H16D 92.7 . . ?
O4A C16 O4 19.8(3) . . ?
O4A C16 C15 108.1(3) . . ?
O4A C16 H16A 92.1 . . ?
O4A C16 H16B 125.6 . . ?
O4A C16 H16C 110.1 . . ?
O4A C16 H16D 110.1 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C15 C16 H16C 110.1 . . ?
C15 C16 H16D 110.1 . . ?
H16A C16 H16B 108.6 . . ?
H16A C16 H16C 19.7 . . ?
H16A C16 H16D 124.0 . . ?
H16B C16 H16C 91.0 . . ?
H16B C16 H16D 19.2 . . ?
H16C C16 H16D 108.4 . . ?
O4 C17 H17A 109.3 . . ?
O4 C17 H17B 109.3 . . ?
O4 C17 C18 111.6(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O4A C17A H17C 110.0 . . ?
O4A C17A H17D 110.0 . . ?
O4A C17A C18A 108.7(6) . . ?
H17C C17A H17D 108.3 . . ?
C18A C17A H17C 110.0 . . ?
C18A C17A H17D 110.0 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
S5 C19 S6 115.37(12) . . ?
N3 C19 S5 123.36(15) . . ?
N3 C19 S6 121.28(15) . . ?
N3 C20 H20A 108.9 . . ?
N3 C20 H20B 108.9 . . ?
N3 C20 C21 113.47(19) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
O5 C21 C20 109.0(2) . . ?
O5 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O5 C22 H22A 109.6 . . ?
O5 C22 H22B 109.6 . . ?
O5 C22 C23 110.2(6) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
O5 C22A H22C 110.2 . . ?
O5 C22A H22D 110.2 . . ?
O5 C22A C23A 107.4(5) . . ?
H22C C22A H22D 108.5 . . ?
C23A C22A H22C 110.2 . . ?
C23A C22A H22D 110.2 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N3 C24 H24A 108.8 . . ?
N3 C24 H24B 108.8 . . ?
N3 C24 C25 113.65(19) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
O6 C25 C24 109.84(19) . . ?
O6 C25 H25A 109.7 . . ?
O6 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O6 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
O6 C26 C27 108.5(2) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 2.4633(6) . ?
Ga1 S2 2.4189(6) . ?
Ga1 S3 2.4169(6) . ?
Ga1 S4 2.4445(6) . ?
Ga1 S5 2.4264(6) . ?
Ga1 S6 2.4111(6) . ?
S1 C1 1.718(2) . ?
S2 C1 1.720(2) . ?
S3 C10 1.724(2) . ?
S4 C10 1.717(2) . ?
S5 C19 1.718(2) . ?
S6 C19 1.727(2) . ?
O1 C3 1.417(3) . ?
O1 C4 1.421(3) . ?
O2 C7 1.411(5) . ?
O2 C8 1.419(7) . ?
O2A C7 1.457(7) . ?
O2A C8A 1.476(13) . ?
O3 C12 1.410(3) . ?
O3 C13 1.397(7) . ?
O3 C13A 1.428(9) . ?
O4 C16 1.425(5) . ?
O4 C17 1.420(6) . ?
O4A C16 1.377(5) . ?
O4A C17A 1.392(7) . ?
O5 C21 1.413(3) . ?
O5 C22 1.428(6) . ?
O5 C22A 1.435(6) . ?
O6 C25 1.400(3) . ?
O6 C26 1.424(3) . ?
N1 C1 1.332(3) . ?
N1 C2 1.474(3) . ?
N1 C6 1.466(3) . ?
N2 C10 1.328(3) . ?
N2 C11 1.474(3) . ?
N2 C15 1.469(3) . ?
N3 C19 1.321(3) . ?
N3 C20 1.467(3) . ?
N3 C24 1.472(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.505(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.494(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.511(4) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.464(8) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.437(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.497(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(11) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.448(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.451(7) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.502(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.508(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.493(8) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.495(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.515(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.488(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
