# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_565
_database_code_depnum_ccdc_archive 'CCDC 2303003'
loop_
_audit_author_name
_audit_author_address
'Alessandro Dolmella'
;Universita di Padova
Italy
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2013-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H24 Ga N3 S6'
_chemical_formula_sum            'C15 H24 Ga N3 S6'
_chemical_formula_weight         508.45
_chemical_melting_point          ?

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.1191(3)
_cell_length_b                   9.2840(2)
_cell_length_c                   17.8157(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.383(2)
_cell_angle_gamma                90.00
_cell_volume                     2134.37(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12340
_cell_measurement_temperature    130(9)
_cell_measurement_theta_max      32.1710
_cell_measurement_theta_min      2.4770
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50583
_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    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41908
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      130(9)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9364
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   98.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072   38.0000  -60.0000 192

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   89.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072 -134.0000    4.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   97.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072   38.0000   30.0000 186

#__ type_ start__ end____ width___ exp.time_
  4 omega  -27.00   38.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -19.0000 -120.0000 130

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   88.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072  179.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   95.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072   57.0000   90.0000 178

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   90.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072 -136.0000 -174.0000 172

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   89.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072  179.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega  -46.00   46.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -38.0000 -180.0000 184

#__ type_ start__ end____ width___ exp.time_
 10 omega    2.00   98.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -       26.1072   38.0000 -150.0000 192

#__ type_ start__ end____ width___ exp.time_
 11 omega    1.00   33.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -      -26.2634 -131.0000  -76.1055 64

#__ type_ start__ end____ width___ exp.time_
 12 omega    1.00   35.00   0.5000   11.7600
omega____ theta____ kappa____ phi______ frames
    -      -26.2634 -132.0000  103.8195 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0413213000
_diffrn_orient_matrix_UB_12      -0.0018522000
_diffrn_orient_matrix_UB_13      0.0316714000
_diffrn_orient_matrix_UB_21      -0.0361540000
_diffrn_orient_matrix_UB_22      0.0017116000
_diffrn_orient_matrix_UB_23      0.0251899000
_diffrn_orient_matrix_UB_31      -0.0018049000
_diffrn_orient_matrix_UB_32      -0.0764036000
_diffrn_orient_matrix_UB_33      -0.0002354000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                5806
_reflns_number_total             7104
_reflns_threshold_expression     >2sigma(I)
_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
;
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.056
_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)+(0.0292P)²+0.5023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ga1 Ga 0.269965(13) 0.225220(18) 0.376307(10) 0.01624(5) Uani 1 1 d . . .
S1 S 0.32383(3) 0.44866(4) 0.44599(2) 0.01699(8) Uani 1 1 d . . .
S2 S 0.42944(3) 0.30082(4) 0.33589(2) 0.01949(8) Uani 1 1 d . . .
S3 S 0.14618(3) 0.15615(4) 0.46062(2) 0.02014(8) Uani 1 1 d . . .
S4 S 0.35137(3) 0.03576(4) 0.45698(2) 0.01845(8) Uani 1 1 d . . .
S5 S 0.14110(3) 0.35888(4) 0.29057(2) 0.02224(9) Uani 1 1 d . . .
S6 S 0.21001(3) 0.06563(4) 0.26499(2) 0.01917(8) Uani 1 1 d . . .
N1 N 0.47416(10) 0.56755(14) 0.38457(8) 0.0177(3) Uani 1 1 d . . .
N2 N 0.23385(10) -0.04903(14) 0.55539(8) 0.0197(3) Uani 1 1 d . . .
N3 N 0.05123(10) 0.19536(14) 0.17523(8) 0.0198(3) Uani 1 1 d . . .
C1 C 0.41680(11) 0.45308(16) 0.38906(8) 0.0163(3) Uani 1 1 d . . .
C2 C 0.45372(13) 0.71072(17) 0.41499(10) 0.0198(3) Uani 1 1 d . . .
C3 C 0.51019(14) 0.81107(18) 0.36880(10) 0.0223(3) Uani 1 1 d . . .
C4 C 0.60574(13) 0.72375(18) 0.36006(10) 0.0212(3) Uani 1 1 d . . .
C5 C 0.56161(13) 0.57326(18) 0.34233(10) 0.0219(3) Uani 1 1 d . . .
C6 C 0.24237(12) 0.03718(16) 0.49809(9) 0.0167(3) Uani 1 1 d . . .
C7 C 0.31277(14) -0.15395(19) 0.59051(11) 0.0258(4) Uani 1 1 d . . .
C8 C 0.28306(18) -0.1812(2) 0.66805(12) 0.0358(4) Uani 1 1 d . . .
C9 C 0.16547(18) -0.1706(2) 0.65138(12) 0.0364(5) Uani 1 1 d . . .
C10 C 0.14485(14) -0.0457(2) 0.59582(11) 0.0269(4) Uani 1 1 d . . .
C11 C 0.12549(12) 0.20454(16) 0.23585(9) 0.0179(3) Uani 1 1 d . . .
C12 C 0.03908(14) 0.07244(19) 0.12212(10) 0.0228(3) Uani 1 1 d . . .
C13 C -0.05738(15) 0.1121(2) 0.06385(10) 0.0296(4) Uani 1 1 d . . .
C14 C -0.11863(14) 0.2107(2) 0.10782(11) 0.0268(4) Uani 1 1 d . . .
C15 C -0.03527(14) 0.29907(19) 0.15716(12) 0.0257(4) Uani 1 1 d . . .
H2A H 0.4837(15) 0.7153(18) 0.4700(11) 0.016(5) Uiso 1 1 d . . .
H3A H 0.5273(15) 0.901(2) 0.3959(11) 0.023(5) Uiso 1 1 d . . .
H4A H 0.6561(15) 0.7227(19) 0.4112(11) 0.018(5) Uiso 1 1 d . . .
H3B H 0.4667(15) 0.829(2) 0.3193(11) 0.021(5) Uiso 1 1 d . . .
H12A H 0.0321(16) -0.015(2) 0.1502(11) 0.026(5) Uiso 1 1 d . . .
H15A H -0.0529(16) 0.333(2) 0.2021(12) 0.031(6) Uiso 1 1 d . . .
H12B H 0.1000(15) 0.062(2) 0.1003(11) 0.022(5) Uiso 1 1 d . . .
H7A H 0.3815(15) -0.114(2) 0.5927(10) 0.021(5) Uiso 1 1 d . . .
H5A H 0.6056(16) 0.497(2) 0.3593(11) 0.025(5) Uiso 1 1 d . . .
H4B H 0.6392(17) 0.759(2) 0.3226(12) 0.030(6) Uiso 1 1 d . . .
H14A H -0.1542(16) 0.155(2) 0.1411(11) 0.027(5) Uiso 1 1 d . . .
H5B H 0.5327(15) 0.558(2) 0.2882(12) 0.025(5) Uiso 1 1 d . . .
H14B H -0.1641(18) 0.271(2) 0.0755(13) 0.036(6) Uiso 1 1 d . . .
H13A H -0.0951(18) 0.029(2) 0.0445(13) 0.043(6) Uiso 1 1 d . . .
H7B H 0.3065(18) -0.240(2) 0.5603(13) 0.034(6) Uiso 1 1 d . . .
H2B H 0.3826(17) 0.728(2) 0.4078(11) 0.023(5) Uiso 1 1 d . . .
H13B H -0.0379(19) 0.166(3) 0.0214(14) 0.049(7) Uiso 1 1 d . . .
H15B H -0.0167(16) 0.379(2) 0.1286(12) 0.033(6) Uiso 1 1 d . . .
H10A H 0.1445(16) 0.046(2) 0.6193(12) 0.032(6) Uiso 1 1 d . . .
H8A H 0.3077(18) -0.106(3) 0.7053(13) 0.045(7) Uiso 1 1 d . . .
H8B H 0.3096(19) -0.270(3) 0.6918(14) 0.044(7) Uiso 1 1 d . . .
H9A H 0.1350(19) -0.152(3) 0.6957(14) 0.047(7) Uiso 1 1 d . . .
H9B H 0.1387(19) -0.256(2) 0.6268(13) 0.040(6) Uiso 1 1 d . . .
H10B H 0.0817(17) -0.054(2) 0.5596(12) 0.030(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S1 2.4551(4) . ?
Ga1 S2 2.4354(4) . ?
Ga1 S3 2.4868(4) . ?
Ga1 S4 2.3973(4) . ?
Ga1 S5 2.4084(4) . ?
Ga1 S6 2.4870(4) . ?
S1 C1 1.7216(16) . ?
S2 C1 1.7261(15) . ?
S3 C6 1.7188(16) . ?
S4 C6 1.7202(16) . ?
S5 C11 1.7243(16) . ?
S6 C11 1.7189(16) . ?
N1 C1 1.313(2) . ?
N1 C2 1.478(2) . ?
N1 C5 1.482(2) . ?
N2 C6 1.318(2) . ?
N2 C7 1.476(2) . ?
N2 C10 1.479(2) . ?
N3 C11 1.321(2) . ?
N3 C12 1.473(2) . ?
N3 C15 1.479(2) . ?
C2 C3 1.521(2) . ?
C2 H2A 0.989(19) . ?
C2 H2B 0.93(2) . ?
C3 C4 1.524(2) . ?
C3 H3A 0.973(19) . ?
C3 H3B 0.974(19) . ?
C4 C5 1.524(2) . ?
C4 H4A 1.025(19) . ?
C4 H4B 0.92(2) . ?
C5 H5A 0.93(2) . ?
C5 H5B 0.98(2) . ?
C7 C8 1.523(3) . ?
C7 H7A 0.97(2) . ?
C7 H7B 0.96(2) . ?
C8 C9 1.521(3) . ?
C8 H8A 0.98(2) . ?
C8 H8B 0.96(2) . ?
C9 C10 1.517(3) . ?
C9 H9A 0.96(2) . ?
C9 H9B 0.95(2) . ?
C10 H10A 0.95(2) . ?
C10 H10B 0.96(2) . ?
C12 C13 1.530(2) . ?
C12 H12A 0.97(2) . ?
C12 H12B 0.955(19) . ?
C13 C14 1.525(3) . ?
C13 H13A 0.94(2) . ?
C13 H13B 0.98(2) . ?
C14 C15 1.515(2) . ?
C14 H14A 0.97(2) . ?
C14 H14B 0.94(2) . ?
C15 H15A 0.93(2) . ?
C15 H15B 0.96(2) . ?

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 S3 94.139(14) . . ?
S1 Ga1 S6 158.045(15) . . ?
S2 Ga1 S1 73.841(13) . . ?
S2 Ga1 S3 160.425(16) . . ?
S2 Ga1 S6 95.798(14) . . ?
S3 Ga1 S6 100.427(15) . . ?
S4 Ga1 S1 105.083(15) . . ?
S4 Ga1 S2 94.306(15) . . ?
S4 Ga1 S3 73.590(14) . . ?
S4 Ga1 S5 160.777(16) . . ?
S4 Ga1 S6 94.802(14) . . ?
S5 Ga1 S1 89.459(14) . . ?
S5 Ga1 S2 101.903(16) . . ?
S5 Ga1 S3 93.198(15) . . ?
S5 Ga1 S6 73.513(14) . . ?
C1 S1 Ga1 83.80(5) . . ?
C1 S2 Ga1 84.33(5) . . ?
C6 S3 Ga1 83.49(5) . . ?
C6 S4 Ga1 86.27(5) . . ?
C11 S5 Ga1 85.91(5) . . ?
C11 S6 Ga1 83.56(5) . . ?
C1 N1 C2 124.18(13) . . ?
C1 N1 C5 124.36(13) . . ?
C2 N1 C5 111.23(12) . . ?
C6 N2 C7 125.32(14) . . ?
C6 N2 C10 123.32(14) . . ?
C7 N2 C10 111.26(14) . . ?
C11 N3 C12 123.64(14) . . ?
C11 N3 C15 124.06(14) . . ?
C12 N3 C15 112.01(13) . . ?
S1 C1 S2 116.88(9) . . ?
N1 C1 S1 121.99(12) . . ?
N1 C1 S2 121.11(12) . . ?
N1 C2 C3 102.37(13) . . ?
N1 C2 H2A 109.6(10) . . ?
N1 C2 H2B 110.2(12) . . ?
C3 C2 H2A 111.4(11) . . ?
C3 C2 H2B 113.2(12) . . ?
H2A C2 H2B 109.8(17) . . ?
C2 C3 C4 102.66(13) . . ?
C2 C3 H3A 110.5(11) . . ?
C2 C3 H3B 109.3(11) . . ?
C4 C3 H3A 112.9(11) . . ?
C4 C3 H3B 110.9(11) . . ?
H3A C3 H3B 110.3(15) . . ?
C3 C4 H4A 108.9(10) . . ?
C3 C4 H4B 113.0(13) . . ?
C5 C4 C3 102.72(14) . . ?
C5 C4 H4A 109.6(10) . . ?
C5 C4 H4B 113.0(13) . . ?
H4A C4 H4B 109.4(17) . . ?
N1 C5 C4 103.15(13) . . ?
N1 C5 H5A 107.4(12) . . ?
N1 C5 H5B 107.3(12) . . ?
C4 C5 H5A 116.1(12) . . ?
C4 C5 H5B 113.8(11) . . ?
H5A C5 H5B 108.5(16) . . ?
S3 C6 S4 116.62(9) . . ?
N2 C6 S3 122.16(12) . . ?
N2 C6 S4 121.22(12) . . ?
N2 C7 C8 102.68(15) . . ?
N2 C7 H7A 110.1(11) . . ?
N2 C7 H7B 109.3(14) . . ?
C8 C7 H7A 114.5(11) . . ?
C8 C7 H7B 111.1(13) . . ?
H7A C7 H7B 108.9(17) . . ?
C7 C8 H8A 113.0(14) . . ?
C7 C8 H8B 114.1(14) . . ?
C9 C8 C7 103.21(16) . . ?
C9 C8 H8A 106.7(14) . . ?
C9 C8 H8B 114.5(15) . . ?
H8A C8 H8B 105.3(19) . . ?
C8 C9 H9A 114.1(14) . . ?
C8 C9 H9B 108.3(15) . . ?
C10 C9 C8 103.43(16) . . ?
C10 C9 H9A 110.5(14) . . ?
C10 C9 H9B 109.6(14) . . ?
H9A C9 H9B 111(2) . . ?
N2 C10 C9 103.78(15) . . ?
N2 C10 H10A 107.5(13) . . ?
N2 C10 H10B 109.5(13) . . ?
C9 C10 H10A 114.4(13) . . ?
C9 C10 H10B 114.1(12) . . ?
H10A C10 H10B 107.3(17) . . ?
S6 C11 S5 116.64(9) . . ?
N3 C11 S5 120.73(12) . . ?
N3 C11 S6 122.63(12) . . ?
N3 C12 C13 103.30(14) . . ?
N3 C12 H12A 109.2(12) . . ?
N3 C12 H12B 110.0(11) . . ?
C13 C12 H12A 114.1(12) . . ?
C13 C12 H12B 113.6(11) . . ?
H12A C12 H12B 106.6(16) . . ?
C12 C13 H13A 111.6(14) . . ?
C12 C13 H13B 110.4(14) . . ?
C14 C13 C12 104.11(14) . . ?
C14 C13 H13A 112.7(14) . . ?
C14 C13 H13B 108.9(15) . . ?
H13A C13 H13B 109.1(19) . . ?
C13 C14 H14A 110.7(12) . . ?
C13 C14 H14B 112.3(14) . . ?
C15 C14 C13 103.37(15) . . ?
C15 C14 H14A 108.1(12) . . ?
C15 C14 H14B 110.2(13) . . ?
H14A C14 H14B 111.8(18) . . ?
N3 C15 C14 102.65(14) . . ?
N3 C15 H15A 109.4(13) . . ?
N3 C15 H15B 111.2(13) . . ?
C14 C15 H15A 114.7(13) . . ?
C14 C15 H15B 109.8(13) . . ?
H15A C15 H15B 108.9(18) . . ?

####################################################################### 
# 
# 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_e_611
_database_code_depnum_ccdc_archive 'CCDC 2303007'
loop_
_audit_author_name
_audit_author_address
'Alessandro Dolmella'
;Universita di Padova
Italy
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H18 Ga N3 S6'
_chemical_formula_sum            'C9 H18 Ga N3 S6'
_chemical_formula_weight         430.34
_chemical_melting_point          ?

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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
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'

_cell_length_a                   17.0141(4)
_cell_length_b                   14.1126(3)
_cell_length_c                   30.8701(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.711(3)
_cell_angle_gamma                90
_cell_volume                     7135.4(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    10470
_cell_measurement_temperature    175(4)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6911
_reflns_number_total             9079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.006
_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
_refine_special_details          
;data from olex2_refinement:

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S6, S6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5, S5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Ga1A)=Sof(S5A)=Sof(S6A)=Sof(N3A)=Sof(H3A)=Sof(C7A)=Sof(H8BC)=Sof(H8BD)=1-
 FVAR(1)
 Sof(Ga1)=Sof(S5)=Sof(S6)=Sof(N3)=Sof(H3)=Sof(C7)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C8(H8AA,H8AB), C8(H8BC,H8BD), C11(H11A,H11B),
 C14(H14A,H14B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N3A(H3A), N4(H4), N5(H5), N6(H6)
4.c Idealised Me refined as rotating group:
 C3(H3B,H3C,H3D), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C)

ANSWERED ALERT B and C: 
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.1 Ratio
RESPONSE: In the last stages of the refinement process, we noticed some
residual electron density peaks compatible with an alternate position of
Ga1, S5, S6, C7 and N3 atoms belonging to one of the independent molecules
found in the asymmetric unit. The alternate positions of the disordered atoms
were refined with site occupation factors constrained to sum to unity (refined
sofs 0.931/0.069 for all atoms). Anisotropic refinement of these atoms was
successful but for the C7A atom, that invariably assumed non positive definite
displacement parameters. Attempts to overcome the problem by applying
restraints to the C7 and C7A atoms did not resolve the issue. Hence, the 
position of the C7A atom alone was refined isotropically, ending with a very 
small Ueq final value. This accounts for the large Ueq(max)/Ueq(min) ratio
reported in Alert B; the disorder of this part of the molecule also accounts 
for the Alert C issue concerning the N3A atom. As for the Ueq(max)/Ueq(min)
ratio alert about Resd 2 atoms, this is originated by a somehow larger motion
of one of the terminal methyl groups (C18, Ueq=0.074) compared with other C
atoms in the same residue (e.g. C17, Ueq=0.024). Despite the above limitations,
the identity of the two independent molecules in the unit cell is not in
question and we believe that this solution can now be regarded as acceptable.

PROBLEM: Atom N3A has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: This issue also refers to the disorder of one of the
dithiocarbamate moieties belonging to one of the independent molecules found
in the asymmetric unit.

PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 5 Report
RESPONSE: This issue refers to the most disagreeable reflections
removed from the final stages of the refinement by placing the pertinent OMIT 
instructions.,Two independent molecules in the asymmetric unit; partial disorder of one of the dithiocarbamate ligands
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . . .


_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
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_e_611               
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.1 Ratio
RESPONSE: In the last stages of the refinement process, we noticed some
residual electron density peaks compatible with an alternate position of
Ga1, S5, S6, C7 and N3 atoms belonging to one of the independent molecules
found in the asymmetric unit. The alternate positions of the disordered atoms
were refined with site occupation factors constrained to sum to unity (refined
sofs 0.931/0.069 for all atoms). Anisotropic refinement of these atoms was
successful but for the C7A atom, that invariably assumed non positive definite
displacement parameters. Attempts to overcome the problem by applying
restraints to the C7 and C7A atoms did not resolve the issue. Hence, the 
position of the C7A atom alone was refined isotropically, ending with a very 
small Ueq final value. This accounts for the large Ueq(max)/Ueq(min) ratio
reported in Alert B; the disorder of this part of the molecule also accounts 
for the Alert C issue concerning the N3A atom. As for the Ueq(max)/Ueq(min)
ratio alert about Resd 2 atoms, this is originated by a somehow larger motion
of one of the terminal methyl groups (C18, Ueq=0.074) compared with other C
atoms in the same residue (e.g. C17, Ueq=0.024). Despite the above limitations,
the identity of the two independent molecules in the unit cell is not in
question and we believe that this solution can now be regarded as acceptable.
;
_vrf_PLAT213_e_611               
;
PROBLEM: Atom N3A has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: This issue also refers to the disorder of one of the
dithiocarbamate moieties belonging to one of the independent molecules found
in the asymmetric unit.
;
_vrf_PLAT911_e_611               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 5 Report
RESPONSE: This issue refers to the most disagreeable reflections
removed from the final stages of the refinement by placing the pertinent OMIT 
instructions.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane / dichloromethane'
####################################################################### 
# 
# 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_exp_562
_database_code_depnum_ccdc_archive 'CCDC 2303005'
loop_
_audit_author_name
_audit_author_address
'Alessandro Dolmella'
;Universita di Padova
Italy
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2013-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H42 Ga N3 S6'
_chemical_formula_sum            'C21 H42 Ga N3 S6'
_chemical_formula_weight         598.66
_chemical_melting_point          ?

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3567(7)
_cell_length_b                   17.1715(14)
_cell_length_c                   17.2231(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.130(7)
_cell_angle_gamma                90.00
_cell_volume                     3063.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    142.9(2)
_cell_measurement_theta_max      29.3960
_cell_measurement_theta_min      3.2730
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57020
_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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19381
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      142.9(2)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9462
_diffrn_measured_fraction_theta_max 0.8122
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   90.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112   19.0000   60.0000 400

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00  -73.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -      -21.2674  179.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   35.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112  -38.0000   30.0000 344

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   91.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112   77.0000  150.0000 400
;
_diffrn_measurement_device_type  'Gemini EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0190681000
_diffrn_orient_matrix_UB_12      0.0396201000
_diffrn_orient_matrix_UB_13      -0.0004958000
_diffrn_orient_matrix_UB_21      0.0137346000
_diffrn_orient_matrix_UB_22      0.0018042000
_diffrn_orient_matrix_UB_23      -0.0403217000
_diffrn_orient_matrix_UB_31      -0.0643477000
_diffrn_orient_matrix_UB_32      -0.0113487000
_diffrn_orient_matrix_UB_33      -0.0085592000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                4201
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)

_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
;
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 refinement of hydrogen atoms, restraints and other informations

 1. Fixed Uiso
  At 1.2 times of:
   All C(H,H) groups
  At 1.5 times of:
   All C(H,H,H) groups
 2.a Secondary CH2 refined with riding coordinates:
  C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,
  H10B), C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B),
  C19(H19A,H19B), C20(H20A,H20B)
 2.b Idealised Me refined as rotating group:
  C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C),
  C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)

ALERT B issue
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.946 
RESPONSE: Despite the fact that the experiment was performed at low
temperature, the crystal proved to poorly diffracting (low I/sigma
value) and not diffracting at higher theta. No better data could be
obtained from this or other crystals in the available batches.
However, the identity of the compound appears not to be in question,
hence we believe that the proposed solution can be regarded as
acceptable. This accounts also for the reported Alert C issue.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.74118(6) 0.25089(3) 0.08847(3) 0.02600(19) Uani 1 1 d . . .
S1 S 0.56055(13) 0.33423(8) 0.12119(9) 0.0311(3) Uani 1 1 d . . .
S2 S 0.54721(13) 0.17623(8) 0.05957(9) 0.0302(3) Uani 1 1 d . . .
S3 S 0.77431(14) 0.31794(8) -0.03322(9) 0.0314(3) Uani 1 1 d . . .
S4 S 0.89328(14) 0.17212(8) 0.01507(9) 0.0314(3) Uani 1 1 d . . .
S5 S 0.90322(13) 0.32585(8) 0.16100(9) 0.0304(3) Uani 1 1 d . . .
S6 S 0.77420(14) 0.18347(8) 0.20983(9) 0.0301(3) Uani 1 1 d . . .
N1 N 0.3403(4) 0.2609(3) 0.0922(3) 0.0287(11) Uani 1 1 d . . .
N2 N 0.9589(4) 0.2475(2) -0.1146(3) 0.0285(11) Uani 1 1 d . . .
N3 N 0.9544(4) 0.2547(2) 0.2961(2) 0.0246(10) Uani 1 1 d . . .
C1 C 0.4671(5) 0.2575(3) 0.0913(3) 0.0269(12) Uani 1 1 d . . .
C2 C 0.2681(5) 0.3328(3) 0.1108(3) 0.0318(13) Uani 1 1 d . . .
H2A H 0.3195 0.3647 0.1456 0.038 Uiso 1 1 calc R . .
H2B H 0.1890 0.3191 0.1375 0.038 Uiso 1 1 calc R . .
C3 C 0.2353(7) 0.3795(4) 0.0387(4) 0.0503(18) Uani 1 1 d . . .
H3A H 0.3145 0.3930 0.0120 0.060 Uiso 1 1 calc R . .
H3B H 0.1839 0.3475 0.0040 0.060 Uiso 1 1 calc R . .
C4 C 0.1626(7) 0.4524(4) 0.0569(5) 0.057(2) Uani 1 1 d . . .
H4A H 0.0825 0.4394 0.0817 0.086 Uiso 1 1 calc R . .
H4B H 0.1452 0.4803 0.0097 0.086 Uiso 1 1 calc R . .
H4C H 0.2132 0.4845 0.0910 0.086 Uiso 1 1 calc R . .
C5 C 0.2581(5) 0.1935(3) 0.0752(4) 0.0383(15) Uani 1 1 d . . .
H5A H 0.2984 0.1622 0.0352 0.046 Uiso 1 1 calc R . .
H5B H 0.1756 0.2115 0.0554 0.046 Uiso 1 1 calc R . .
C6 C 0.2355(6) 0.1429(4) 0.1476(4) 0.0425(16) Uani 1 1 d . . .
H6A H 0.3181 0.1245 0.1668 0.051 Uiso 1 1 calc R . .
H6B H 0.1968 0.1747 0.1878 0.051 Uiso 1 1 calc R . .
C7 C 0.1495(6) 0.0740(4) 0.1318(4) 0.054(2) Uani 1 1 d . . .
H7A H 0.0621 0.0915 0.1251 0.080 Uiso 1 1 calc R . .
H7B H 0.1538 0.0386 0.1749 0.080 Uiso 1 1 calc R . .
H7C H 0.1778 0.0480 0.0855 0.080 Uiso 1 1 calc R . .
C8 C 0.8847(5) 0.2449(3) -0.0519(3) 0.0258(12) Uani 1 1 d . . .
C9 C 0.9468(6) 0.3091(3) -0.1721(3) 0.0352(14) Uani 1 1 d . . .
H9A H 0.8568 0.3243 -0.1761 0.042 Uiso 1 1 calc R . .
H9B H 0.9734 0.2892 -0.2223 0.042 Uiso 1 1 calc R . .
C10 C 1.0270(6) 0.3801(3) -0.1525(3) 0.0351(14) Uani 1 1 d . . .
H10A H 0.9991 0.4007 -0.1028 0.042 Uiso 1 1 calc R . .
H10B H 1.1167 0.3647 -0.1473 0.042 Uiso 1 1 calc R . .
C11 C 1.0169(7) 0.4433(3) -0.2128(4) 0.0495(17) Uani 1 1 d . . .
H11A H 1.0405 0.4227 -0.2626 0.074 Uiso 1 1 calc R . .
H11B H 1.0740 0.4853 -0.1994 0.074 Uiso 1 1 calc R . .
H11C H 0.9297 0.4623 -0.2149 0.074 Uiso 1 1 calc R . .
C12 C 1.0582(6) 0.1877(3) -0.1287(3) 0.0342(14) Uani 1 1 d . . .
H12A H 1.0952 0.1722 -0.0793 0.041 Uiso 1 1 calc R . .
H12B H 1.1267 0.2106 -0.1595 0.041 Uiso 1 1 calc R . .
C13 C 1.0093(6) 0.1166(3) -0.1694(4) 0.0403(15) Uani 1 1 d . . .
H13A H 0.9677 0.1318 -0.2176 0.048 Uiso 1 1 calc R . .
H13B H 0.9455 0.0910 -0.1372 0.048 Uiso 1 1 calc R . .
C14 C 1.1190(7) 0.0598(4) -0.1869(5) 0.0562(19) Uani 1 1 d . . .
H14A H 1.1815 0.0848 -0.2196 0.084 Uiso 1 1 calc R . .
H14B H 1.0849 0.0148 -0.2129 0.084 Uiso 1 1 calc R . .
H14C H 1.1594 0.0442 -0.1392 0.084 Uiso 1 1 calc R . .
C15 C 0.8867(5) 0.2546(3) 0.2298(3) 0.0271(12) Uani 1 1 d . . .
C16 C 1.0485(6) 0.3152(3) 0.3149(4) 0.0383(15) Uani 1 1 d . . .
H16A H 1.0882 0.3336 0.2673 0.046 Uiso 1 1 calc R . .
H16B H 1.1159 0.2931 0.3473 0.046 Uiso 1 1 calc R . .
C17 C 0.9878(6) 0.3823(3) 0.3562(4) 0.0364(14) Uani 1 1 d . . .
H17A H 0.9405 0.3632 0.4008 0.044 Uiso 1 1 calc R . .
H17B H 0.9269 0.4078 0.3217 0.044 Uiso 1 1 calc R . .
C18 C 1.0883(7) 0.4407(4) 0.3828(4) 0.0533(19) Uani 1 1 d . . .
H18A H 1.1469 0.4161 0.4184 0.080 Uiso 1 1 calc R . .
H18B H 1.0463 0.4836 0.4081 0.080 Uiso 1 1 calc R . .
H18C H 1.1354 0.4596 0.3387 0.080 Uiso 1 1 calc R . .
C19 C 0.9391(5) 0.1913(3) 0.3531(3) 0.0305(13) Uani 1 1 d . . .
H19A H 0.8485 0.1776 0.3563 0.037 Uiso 1 1 calc R . .
H19B H 0.9658 0.2101 0.4037 0.037 Uiso 1 1 calc R . .
C20 C 1.0155(6) 0.1195(3) 0.3338(3) 0.0360(14) Uani 1 1 d . . .
H20A H 0.9911 0.1020 0.2823 0.043 Uiso 1 1 calc R . .
H20B H 1.1064 0.1330 0.3324 0.043 Uiso 1 1 calc R . .
C21 C 0.9973(7) 0.0542(3) 0.3893(4) 0.0537(19) Uani 1 1 d . . .
H21A H 1.0267 0.0698 0.4399 0.081 Uiso 1 1 calc R . .
H21B H 1.0459 0.0099 0.3722 0.081 Uiso 1 1 calc R . .
H21C H 0.9074 0.0409 0.3918 0.081 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S1 2.4228(15) . ?
Ga1 S2 2.4336(14) . ?
Ga1 S3 2.4164(16) . ?
Ga1 S4 2.4327(16) . ?
Ga1 S5 2.4544(15) . ?
Ga1 S6 2.4131(15) . ?
S1 C1 1.713(5) . ?
S2 C1 1.714(6) . ?
S3 C8 1.728(6) . ?
S4 C8 1.702(5) . ?
S5 C15 1.712(5) . ?
S6 C15 1.722(5) . ?
N1 C1 1.315(7) . ?
N1 C2 1.478(7) . ?
N1 C5 1.466(7) . ?
N2 C8 1.328(7) . ?
N2 C9 1.455(7) . ?
N2 C12 1.473(7) . ?
N3 C15 1.338(6) . ?
N3 C16 1.460(6) . ?
N3 C19 1.474(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.495(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.505(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.506(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.496(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.527(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.494(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.502(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.486(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 73.82(5) . . ?
S1 Ga1 S4 161.91(6) . . ?
S1 Ga1 S5 95.70(5) . . ?
S2 Ga1 S5 160.65(6) . . ?
S3 Ga1 S1 91.81(5) . . ?
S3 Ga1 S2 101.10(5) . . ?
S3 Ga1 S4 73.79(5) . . ?
S3 Ga1 S5 95.35(5) . . ?
S4 Ga1 S2 97.82(5) . . ?
S4 Ga1 S5 96.50(5) . . ?
S6 Ga1 S1 100.94(6) . . ?
S6 Ga1 S2 92.28(5) . . ?
S6 Ga1 S3 163.69(6) . . ?
S6 Ga1 S4 95.32(5) . . ?
S6 Ga1 S5 73.46(5) . . ?
C1 S1 Ga1 84.94(19) . . ?
C1 S2 Ga1 84.57(18) . . ?
C8 S3 Ga1 84.86(18) . . ?
C8 S4 Ga1 84.9(2) . . ?
C15 S5 Ga1 84.75(18) . . ?
C15 S6 Ga1 85.85(19) . . ?
C1 N1 C2 123.0(4) . . ?
C1 N1 C5 122.8(5) . . ?
C5 N1 C2 114.1(4) . . ?
C8 N2 C9 121.9(5) . . ?
C8 N2 C12 121.1(4) . . ?
C9 N2 C12 117.0(5) . . ?
C15 N3 C16 122.6(5) . . ?
C15 N3 C19 120.7(4) . . ?
C16 N3 C19 116.7(4) . . ?
S1 C1 S2 116.7(3) . . ?
N1 C1 S1 121.7(4) . . ?
N1 C1 S2 121.6(4) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.2(5) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.6(6) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 111.9(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.9(6) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S4 C8 S3 116.2(3) . . ?
N2 C8 S3 120.7(4) . . ?
N2 C8 S4 123.1(4) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 112.8(5) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.9(5) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
N2 C12 C13 114.2(5) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S5 C15 S6 115.9(3) . . ?
N3 C15 S5 122.5(4) . . ?
N3 C15 S6 121.6(4) . . ?
N3 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
N3 C16 C17 111.9(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.4(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
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 . . ?
N3 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
N3 C19 C20 113.7(5) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.2(5) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?


# start Validation Reply Form
_vrf_PLAT029_exp_562             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.946 
RESPONSE: Despite the fact that the experiment was performed at low
temperature, the crystal proved to poorly diffracting (low I/sigma
value) and not diffracting at higher theta. No better data could be
obtained from this or other crystals in the available batches.
However, the identity of the compound appears not to be in question,
hence we believe that the proposed solution can be regarded as
acceptable. This accounts also for the reported Alert C issue.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_573
_database_code_depnum_ccdc_archive 'CCDC 2303004'
loop_
_audit_author_name
_audit_author_address
'Alessandro Dolmella'
;Universita di Padova
Italy
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2013-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H30 Ga N3 S6'
_chemical_formula_sum            'C18 H30 Ga N3 S6'
_chemical_formula_weight         550.53
_chemical_melting_point          ?

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.2161(6)
_cell_length_b                   11.9598(4)
_cell_length_c                   15.9645(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.562(5)
_cell_angle_gamma                90.00
_cell_volume                     2480.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    129.8(3)
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      2.3130
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66025
_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    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31922
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      129.8(3)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9305
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   47.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -57.0000  -90.0000 360

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   87.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  179.0000  -60.0000 212

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   52.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -38.0000    0.0000 372

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   96.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072   77.0000   30.0000 400

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   95.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072   57.0000 -180.0000 356

#__ type_ start__ end____ width___ exp.time_
  6 omega -102.00  -77.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -      -26.2634 -179.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega  -95.00   -5.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -      -26.2634  -57.0000  -90.0000 360
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0252895000
_diffrn_orient_matrix_UB_12      0.0317663000
_diffrn_orient_matrix_UB_13      -0.0351599000
_diffrn_orient_matrix_UB_21      0.0484161000
_diffrn_orient_matrix_UB_22      0.0155808000
_diffrn_orient_matrix_UB_23      -0.0095973000
_diffrn_orient_matrix_UB_31      -0.0010607000
_diffrn_orient_matrix_UB_32      -0.0476401000
_diffrn_orient_matrix_UB_33      -0.0266317000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                5526
_reflns_number_total             8186
_reflns_threshold_expression     >2sigma(I)
_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
;
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.026
_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)+(0.0415P)²+0.4333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

hydrogen atom refinement description follows:
 
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ga1 Ga 0.251449(19) 0.52603(2) 0.251462(16) 0.01704(7) Uani 1 1 d . . .
S1 S 0.28140(5) 0.50666(5) 0.40692(4) 0.02068(13) Uani 1 1 d . . .
S2 S 0.39035(4) 0.39373(5) 0.28776(4) 0.01982(12) Uani 1 1 d . . .
S3 S 0.10909(4) 0.39660(5) 0.22453(4) 0.01972(12) Uani 1 1 d . . .
S4 S 0.21939(5) 0.49146(5) 0.09802(4) 0.02001(13) Uani 1 1 d . . .
S5 S 0.13954(4) 0.68755(5) 0.24624(4) 0.01985(12) Uani 1 1 d . . .
S6 S 0.35888(4) 0.68745(5) 0.23869(4) 0.02014(13) Uani 1 1 d . . .
N1 N 0.43447(16) 0.35946(16) 0.45582(13) 0.0222(4) Uani 1 1 d . . .
N2 N 0.05051(16) 0.36444(16) 0.05724(13) 0.0224(4) Uani 1 1 d . . .
N3 N 0.24458(15) 0.87450(16) 0.22651(13) 0.0213(4) Uani 1 1 d . . .
C1 C 0.37604(17) 0.41266(18) 0.39235(15) 0.0184(4) Uani 1 1 d . . .
C2 C 0.4241(2) 0.3726(2) 0.54548(15) 0.0253(5) Uani 1 1 d . . .
H2A H 0.3702 0.4264 0.5494 0.030 Uiso 1 1 calc . . R
H2B H 0.4880 0.4010 0.5782 0.030 Uiso 1 1 calc . . R
C3 C 0.3980(2) 0.2617(2) 0.58232(17) 0.0297(6) Uani 1 1 d . . .
H3A H 0.3304 0.2377 0.5537 0.036 Uiso 1 1 calc . . R
H3B H 0.3959 0.2711 0.6423 0.036 Uiso 1 1 calc . . R
C4 C 0.4769(2) 0.1726(2) 0.57214(17) 0.0323(6) Uani 1 1 d . . .
H4A H 0.5424 0.1910 0.6077 0.039 Uiso 1 1 calc . . R
H4B H 0.4546 0.1010 0.5907 0.039 Uiso 1 1 calc . . R
C5 C 0.4899(2) 0.1643(2) 0.47989(18) 0.0329(6) Uani 1 1 d . . .
H5A H 0.4272 0.1352 0.4458 0.040 Uiso 1 1 calc . . R
H5B H 0.5452 0.1124 0.4757 0.040 Uiso 1 1 calc . . R
C6 C 0.5145(2) 0.2777(2) 0.44474(17) 0.0293(6) Uani 1 1 d . . .
H6A H 0.5810 0.3034 0.4745 0.035 Uiso 1 1 calc . . R
H6B H 0.5176 0.2707 0.3847 0.035 Uiso 1 1 calc . . R
C7 C 0.11839(17) 0.41105(18) 0.11849(15) 0.0181(4) Uani 1 1 d . . .
C8 C 0.0631(2) 0.3611(2) -0.03219(16) 0.0266(5) Uani 1 1 d . . .
H8A H 0.1186 0.4106 -0.0405 0.032 Uiso 1 1 calc . . R
H8B H 0.0003 0.3863 -0.0687 0.032 Uiso 1 1 calc . . R
C9 C 0.0874(2) 0.2418(2) -0.05537(18) 0.0340(6) Uani 1 1 d . . .
H9A H 0.0905 0.2379 -0.1155 0.041 Uiso 1 1 calc . . R
H9B H 0.1541 0.2201 -0.0233 0.041 Uiso 1 1 calc . . R
C10 C 0.0055(2) 0.1613(2) -0.03580(19) 0.0388(7) Uani 1 1 d . . .
H10A H -0.0586 0.1754 -0.0748 0.047 Uiso 1 1 calc . . R
H10B H 0.0265 0.0852 -0.0450 0.047 Uiso 1 1 calc . . R
C11 C -0.0121(2) 0.1728(2) 0.05512(19) 0.0361(7) Uani 1 1 d . . .
H11A H -0.0695 0.1260 0.0632 0.043 Uiso 1 1 calc . . R
H11B H 0.0486 0.1478 0.0943 0.043 Uiso 1 1 calc . . R
C12 C -0.0347(2) 0.2934(2) 0.07400(17) 0.0275(6) Uani 1 1 d . . .
H12A H -0.0986 0.3168 0.0383 0.033 Uiso 1 1 calc . . R
H12B H -0.0420 0.3009 0.1331 0.033 Uiso 1 1 calc . . R
C13 C 0.24721(17) 0.7645(2) 0.23595(13) 0.0184(4) Uani 1 1 d . . .
C14 C 0.15059(18) 0.9418(2) 0.22360(16) 0.0239(5) Uani 1 1 d . . .
H14A H 0.0949 0.8938 0.2339 0.029 Uiso 1 1 calc . . R
H14B H 0.1307 0.9744 0.1674 0.029 Uiso 1 1 calc . . R
C15 C 0.1676(2) 1.0333(2) 0.28931(19) 0.0336(6) Uani 1 1 d . . .
H15A H 0.1809 1.0006 0.3459 0.040 Uiso 1 1 calc . . R
H15B H 0.1060 1.0788 0.2842 0.040 Uiso 1 1 calc . . R
C16 C 0.2583(2) 1.1066(2) 0.2775(2) 0.0375(7) Uani 1 1 d . . .
H16A H 0.2719 1.1612 0.3231 0.045 Uiso 1 1 calc . . R
H16B H 0.2417 1.1465 0.2238 0.045 Uiso 1 1 calc . . R
C17 C 0.3538(2) 1.0347(2) 0.2780(2) 0.0358(7) Uani 1 1 d . . .
H17A H 0.4091 1.0812 0.2653 0.043 Uiso 1 1 calc . . R
H17B H 0.3757 1.0032 0.3345 0.043 Uiso 1 1 calc . . R
C18 C 0.3335(2) 0.9415(2) 0.21401(19) 0.0298(6) Uani 1 1 d . . .
H18A H 0.3207 0.9727 0.1570 0.036 Uiso 1 1 calc . . R
H18B H 0.3937 0.8939 0.2195 0.036 Uiso 1 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S1 2.4515(7) . ?
Ga1 S2 2.4124(6) . ?
Ga1 S3 2.4134(6) . ?
Ga1 S4 2.4435(7) . ?
Ga1 S5 2.4251(6) . ?
Ga1 S6 2.4270(6) . ?
S1 C1 1.729(2) . ?
S2 C1 1.729(2) . ?
S3 C7 1.728(2) . ?
S4 C7 1.724(2) . ?
S5 C13 1.728(2) . ?
S6 C13 1.734(2) . ?
N1 C1 1.319(3) . ?
N1 C2 1.471(3) . ?
N1 C6 1.475(3) . ?
N2 C7 1.323(3) . ?
N2 C8 1.468(3) . ?
N2 C12 1.473(3) . ?
N3 C13 1.324(3) . ?
N3 C14 1.473(3) . ?
N3 C18 1.465(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.525(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.522(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.504(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ga1 S1 73.76(2) . . ?
S2 Ga1 S3 98.99(2) . . ?
S2 Ga1 S4 96.56(2) . . ?
S2 Ga1 S5 164.41(2) . . ?
S2 Ga1 S6 96.36(2) . . ?
S3 Ga1 S1 95.49(2) . . ?
S3 Ga1 S4 74.13(2) . . ?
S3 Ga1 S5 93.10(2) . . ?
S3 Ga1 S6 160.77(2) . . ?
S4 Ga1 S1 164.82(2) . . ?
S5 Ga1 S1 95.41(2) . . ?
S5 Ga1 S4 96.19(2) . . ?
S5 Ga1 S6 74.10(2) . . ?
S6 Ga1 S1 99.89(2) . . ?
S6 Ga1 S4 92.69(2) . . ?
C1 S1 Ga1 84.94(8) . . ?
C1 S2 Ga1 86.16(8) . . ?
C7 S3 Ga1 85.26(8) . . ?
C7 S4 Ga1 84.40(8) . . ?
C13 S5 Ga1 85.41(8) . . ?
C13 S6 Ga1 85.23(8) . . ?
C1 N1 C2 123.3(2) . . ?
C1 N1 C6 124.0(2) . . ?
C2 N1 C6 112.63(19) . . ?
C7 N2 C8 123.2(2) . . ?
C7 N2 C12 123.1(2) . . ?
C8 N2 C12 112.80(19) . . ?
C13 N3 C14 123.4(2) . . ?
C13 N3 C18 123.6(2) . . ?
C18 N3 C14 112.92(19) . . ?
S1 C1 S2 115.14(13) . . ?
N1 C1 S1 123.11(18) . . ?
N1 C1 S2 121.75(18) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.6(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.3(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.6(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.6(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1 C6 C5 109.9(2) . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
S4 C7 S3 115.97(13) . . ?
N2 C7 S3 121.43(18) . . ?
N2 C7 S4 122.59(18) . . ?
N2 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
N2 C8 C9 109.1(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.2(2) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.3(2) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N2 C12 C11 109.1(2) . . ?
N2 C12 H12A 109.9 . . ?
N2 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
S5 C13 S6 115.23(13) . . ?
N3 C13 S5 122.37(18) . . ?
N3 C13 S6 122.40(17) . . ?
N3 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
N3 C14 C15 111.0(2) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.6(2) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(2) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.7(2) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N3 C18 C17 111.1(2) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?

####################################################################### 
# 
# 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_exp_615
_database_code_depnum_ccdc_archive 'CCDC 2303006'
loop_
_audit_author_name
_audit_author_address
'Alessandro Dolmella'
;Universita di Padova
Italy
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2013-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H54 Ga N3 O6 S6'
_chemical_formula_sum            'C27 H54 Ga N3 O6 S6'
_chemical_formula_weight         778.81
_chemical_melting_point          ?

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.03891(18)
_cell_length_b                   13.4326(2)
_cell_length_c                   15.1709(4)
_cell_angle_alpha                102.8698(18)
_cell_angle_beta                 100.4319(19)
_cell_angle_gamma                94.3380(14)
_cell_volume                     1947.02(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10712
_cell_measurement_temperature    172.8(5)
_cell_measurement_theta_max      29.3100
_cell_measurement_theta_min      2.6950
_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_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_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_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_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_reflns_number_gt                8195
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_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
;
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_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_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.024
_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
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 refinement of hydrogen atoms, restraints and other informations

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4A-C17A = O4-C17
 1.434 with sigma of 0.02
 C17A-C18A = C17-C18
 1.496 with sigma of 0.02
 O5-C22 = O5-C22A
 1.434 with sigma of 0.02
 C23-C22 = C23A-C22A
 1.556 with sigma of 0.02
 O4A-C18A = O4-C18
 2.36 with sigma of 0.04
 C23-O5
 2.38 with sigma of 0.04
 O5-C23A
 2.38 with sigma of 0.04
 O4A-C17A ∼ O4-C17
 with sigma of 0.02
 C17A-C18A ∼ C17-C18
 with sigma of 0.02
 O5-C22A ∼ O5-C22
 with sigma of 0.02
 C23A-C22A ∼ C23-C22
 with sigma of 0.02
 O3-C13A ∼ O3-C13
 with sigma of 0.02
 C14A-C13A ∼ C14-C13
 with sigma of 0.02
 O2-C7 ∼ O2A-C7
 with sigma of 0.02
 O2A-C8A ∼ O2-C8
 with sigma of 0.02
 C9-C8 ∼ C9A-C8A
 with sigma of 0.02
3. Others
 Sof(O4A)=Sof(H16c)=Sof(H16d)=Sof(C17A)=Sof(H17c)=Sof(H17d)=Sof(C18A)=
 Sof(H18d)=Sof(H18e)=Sof(H18f)=1-FVAR(1)
 Sof(O4)=Sof(H16a)=Sof(H16b)=Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(C18)=Sof(H18a)=
 Sof(H18b)=Sof(H18c)=FVAR(1)
 Sof(C22A)=Sof(H22c)=Sof(H22d)=Sof(C23A)=Sof(H23d)=Sof(H23e)=Sof(H23f)=1-FVAR(2)
 Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(H23c)=FVAR(2)
 Sof(C13A)=Sof(H13c)=Sof(H13d)=Sof(C14A)=Sof(H14d)=Sof(H14e)=Sof(H14f)=1-FVAR(3)
 Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(3)
 Sof(O2A)=Sof(H7bc)=Sof(H7bd)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(C9A)=Sof(H9Aa)=
 Sof(H9Ab)=Sof(H9Ac)=1-FVAR(4)
 Sof(O2)=Sof(H7aa)=Sof(H7ab)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(C9)=Sof(H9a)=
 Sof(H9b)=Sof(H9c)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7aa,H7ab), C7(H7bc,
 H7bd), C8(H8a,H8b), C8A(H8Aa,H8Ab), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,
 H13b), C13A(H13c,H13d), C15(H15a,H15b), C16(H16a,H16b), C16(H16c,H16d),
 C17(H17a,H17b), C17A(H17c,H17d), C20(H20a,H20b), C21(H21a,H21b), C22(H22a,
 H22b), C22A(H22c,H22d), C24(H24a,H24b), C25(H25a,H25b), C26(H26a,H26b)
4.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C9(H9a,H9b,H9c), C9A(H9Aa,H9Ab,H9Ac), C14(H14a,H14b,H14c),
 C14A(H14d,H14e,H14f), C18(H18a,H18b,H18c), C18A(H18d,H18e,H18f), C23(H23a,H23b,
 H23c), C23A(H23d,H23e,H23f), C27(H27a,H27b,H27c)

ALERT B issue
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 10 Why ? 
RESPONSE: The involved atoms are all those affected by disorder.
The chemical identity of the compound is not in question and the 
positions of the involved atoms were already adjusted with a set
of DFIX, DANG and SADI restraints. Introducing anisotropy and RIGU
restraints to describe these atoms, not involved in the gallium
coordination sphere, did not improved appreciably the final model
nor diminished dramatically the final R value, so we considered 
the refinement completed at this stage. Considerations made above
also apply to ALERT C issues.,Disorder
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . .


_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
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 . ?

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 . . ?


# start Validation Reply Form
_vrf_PLAT201_exp_615             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 10 Why ? 
RESPONSE: The involved atoms are all those affected by disorder,
whose presence did not prevent to ascertain the chemical identity
of the compound, that in our view is not in question. The positions
of these atoms were restrained by means of a set of DFIX, DANG and
SADI restraints. Attempts to model anisotropically these atoms
(not involved in the gallium coordination sphere) or to treat them
by means of a set of RIGU restraints did not allow to improve the final
model, nor significantly diminished the final R value. For these
reasons, we considered the structural refinement completed at this
stage. Considerations made above also apply to ALERT C issues.
;
# end Validation Reply Form
