# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1015264'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 Cu Ga N4 O3 P2 S6'
_chemical_formula_weight         1194.57

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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2940(11)
_cell_length_b                   14.7257(12)
_cell_length_c                   15.9249(13)
_cell_angle_alpha                64.196(2)
_cell_angle_beta                 80.020(2)
_cell_angle_gamma                78.737(3)
_cell_volume                     2738.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5863
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.95

_exptl_crystal_description       rectangular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32361
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10019
_reflns_number_gt                7108
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10019
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2446(3) 0.7878(3) 0.1279(3) 0.0422(9) Uani 1 1 d . . .
C2 C 0.2277(3) 0.8832(3) 0.0532(3) 0.0444(9) Uani 1 1 d . . .
C3 C 0.1553(3) 0.9070(3) -0.0183(3) 0.0583(11) Uani 1 1 d . . .
H3A H 0.0905 0.8812 0.0114 0.070 Uiso 1 1 calc R . .
H3B H 0.1853 0.8778 -0.0626 0.070 Uiso 1 1 calc R . .
C4 C 0.1397(4) 1.0230(3) -0.0667(3) 0.0681(13) Uani 1 1 d . . .
H4A H 0.1288 1.0463 -0.1320 0.082 Uiso 1 1 calc R . .
H4B H 0.0809 1.0510 -0.0359 0.082 Uiso 1 1 calc R . .
C5 C 0.2379(4) 1.0536(3) -0.0585(3) 0.0614(12) Uani 1 1 d . . .
H5A H 0.2862 1.0623 -0.1137 0.074 Uiso 1 1 calc R . .
H5B H 0.2241 1.1166 -0.0504 0.074 Uiso 1 1 calc R . .
C6 C 0.2792(3) 0.9670(3) 0.0268(3) 0.0478(10) Uani 1 1 d . . .
C8 C 0.4066(3) 0.4400(2) 0.1656(2) 0.0344(8) Uani 1 1 d . . .
C9 C 0.4884(3) 0.3953(2) 0.1228(2) 0.0359(8) Uani 1 1 d . . .
C10 C 0.6016(3) 0.3940(3) 0.1291(3) 0.0486(10) Uani 1 1 d . . .
H10A H 0.6138 0.3782 0.1926 0.058 Uiso 1 1 calc R . .
H10B H 0.6243 0.4592 0.0874 0.058 Uiso 1 1 calc R . .
C11 C 0.6569(3) 0.3106(4) 0.0990(3) 0.0714(14) Uani 1 1 d . . .
H11A H 0.7241 0.3269 0.0661 0.086 Uiso 1 1 calc R . .
H11B H 0.6660 0.2458 0.1530 0.086 Uiso 1 1 calc R . .
C12 C 0.5881(3) 0.3065(3) 0.0348(3) 0.0604(12) Uani 1 1 d . . .
H12A H 0.6091 0.3482 -0.0303 0.073 Uiso 1 1 calc R . .
H12B H 0.5902 0.2371 0.0424 0.073 Uiso 1 1 calc R . .
C13 C 0.4828(3) 0.3472(3) 0.0645(3) 0.0420(9) Uani 1 1 d . . .
C15 C 0.2366(3) 0.4716(3) 0.4653(3) 0.0402(9) Uani 1 1 d . . .
C16 C 0.2048(3) 0.4067(3) 0.5555(3) 0.0445(9) Uani 1 1 d . . .
C17 C 0.1111(3) 0.3524(3) 0.5825(3) 0.0558(11) Uani 1 1 d . . .
H17A H 0.1201 0.3030 0.5558 0.067 Uiso 1 1 calc R . .
H17B H 0.0499 0.4005 0.5610 0.067 Uiso 1 1 calc R . .
C18 C 0.1024(5) 0.2997(5) 0.6890(3) 0.0929(18) Uani 1 1 d . . .
H18A H 0.0514 0.3391 0.7158 0.111 Uiso 1 1 calc R . .
H18B H 0.0825 0.2325 0.7109 0.111 Uiso 1 1 calc R . .
C19 C 0.2068(4) 0.2920(4) 0.7164(3) 0.0767(15) Uani 1 1 d . . .
H19A H 0.2012 0.3034 0.7727 0.092 Uiso 1 1 calc R . .
H19B H 0.2456 0.2255 0.7276 0.092 Uiso 1 1 calc R . .
C20 C 0.2575(4) 0.3731(3) 0.6352(3) 0.0520(10) Uani 1 1 d . . .
C22 C 0.0534(3) 0.2385(3) 0.2345(3) 0.0430(9) Uani 1 1 d . . .
C23 C 0.1308(4) 0.1591(4) 0.2484(4) 0.0847(17) Uani 1 1 d . . .
H23 H 0.1813 0.1498 0.2863 0.102 Uiso 1 1 calc R . .
C24 C 0.1363(5) 0.0919(5) 0.2077(5) 0.105(2) Uani 1 1 d . . .
H24 H 0.1890 0.0374 0.2196 0.126 Uiso 1 1 calc R . .
C25 C 0.0660(5) 0.1054(4) 0.1514(4) 0.0847(16) Uani 1 1 d . . .
H25 H 0.0707 0.0617 0.1223 0.102 Uiso 1 1 calc R . .
C26 C -0.0134(5) 0.1841(5) 0.1366(4) 0.0861(17) Uani 1 1 d . . .
H26 H -0.0638 0.1928 0.0989 0.103 Uiso 1 1 calc R . .
C27 C -0.0183(4) 0.2504(4) 0.1777(3) 0.0722(14) Uani 1 1 d . . .
H27 H -0.0717 0.3042 0.1665 0.087 Uiso 1 1 calc R . .
C28 C -0.0337(3) 0.2618(3) 0.4027(3) 0.0389(9) Uani 1 1 d . . .
C29 C -0.0607(3) 0.3113(3) 0.4620(3) 0.0520(10) Uani 1 1 d . . .
H29 H -0.0412 0.3751 0.4432 0.062 Uiso 1 1 calc R . .
C30 C -0.1155(3) 0.2676(4) 0.5476(3) 0.0650(13) Uani 1 1 d . . .
H30 H -0.1332 0.3022 0.5861 0.078 Uiso 1 1 calc R . .
C31 C -0.1445(3) 0.1732(4) 0.5767(3) 0.0710(14) Uani 1 1 d . . .
H31 H -0.1809 0.1431 0.6351 0.085 Uiso 1 1 calc R . .
C32 C -0.1192(3) 0.1238(4) 0.5191(3) 0.0678(13) Uani 1 1 d . . .
H32 H -0.1396 0.0602 0.5384 0.081 Uiso 1 1 calc R . .
C33 C -0.0640(3) 0.1667(3) 0.4327(3) 0.0521(10) Uani 1 1 d . . .
H33 H -0.0470 0.1317 0.3946 0.063 Uiso 1 1 calc R . .
C34 C -0.0344(3) 0.4335(3) 0.2258(3) 0.0468(10) Uani 1 1 d . . .
C35 C -0.1409(3) 0.4412(3) 0.2377(3) 0.0621(12) Uani 1 1 d . . .
H35 H -0.1726 0.3902 0.2879 0.075 Uiso 1 1 calc R . .
C36 C -0.2015(4) 0.5233(4) 0.1764(4) 0.0704(14) Uani 1 1 d . . .
H36 H -0.2729 0.5268 0.1852 0.085 Uiso 1 1 calc R . .
C37 C -0.1558(4) 0.5977(4) 0.1042(4) 0.0864(17) Uani 1 1 d . . .
H37 H -0.1957 0.6518 0.0616 0.104 Uiso 1 1 calc R . .
C38 C -0.0518(4) 0.5944(4) 0.0933(4) 0.105(2) Uani 1 1 d . . .
H38 H -0.0211 0.6478 0.0450 0.126 Uiso 1 1 calc R . .
C39 C 0.0090(4) 0.5122(4) 0.1533(4) 0.0794(16) Uani 1 1 d . . .
H39 H 0.0803 0.5103 0.1443 0.095 Uiso 1 1 calc R . .
C40 C 0.2796(3) 0.1286(3) 0.5242(2) 0.0376(8) Uani 1 1 d . . .
C41 C 0.3428(3) 0.0822(3) 0.5959(3) 0.0514(10) Uani 1 1 d . . .
H41 H 0.4109 0.0947 0.5848 0.062 Uiso 1 1 calc R . .
C42 C 0.3055(4) 0.0175(4) 0.6838(3) 0.0678(13) Uani 1 1 d . . .
H42 H 0.3485 -0.0136 0.7318 0.081 Uiso 1 1 calc R . .
C43 C 0.2056(4) -0.0014(4) 0.7012(3) 0.0664(13) Uani 1 1 d . . .
H43 H 0.1814 -0.0459 0.7605 0.080 Uiso 1 1 calc R . .
C44 C 0.1411(3) 0.0449(3) 0.6316(3) 0.0600(12) Uani 1 1 d . . .
H44 H 0.0730 0.0326 0.6435 0.072 Uiso 1 1 calc R . .
C45 C 0.1781(3) 0.1100(3) 0.5439(3) 0.0485(10) Uani 1 1 d . . .
H45 H 0.1339 0.1422 0.4969 0.058 Uiso 1 1 calc R . .
C46 C 0.3618(3) 0.1122(3) 0.3536(2) 0.0338(8) Uani 1 1 d . . .
C47 C 0.3930(3) 0.1474(3) 0.2583(3) 0.0495(10) Uani 1 1 d . . .
H47 H 0.3926 0.2169 0.2222 0.059 Uiso 1 1 calc R . .
C48 C 0.4247(3) 0.0804(3) 0.2163(3) 0.0583(11) Uani 1 1 d . . .
H48 H 0.4476 0.1046 0.1528 0.070 Uiso 1 1 calc R . .
C49 C 0.4222(3) -0.0222(3) 0.2689(3) 0.0548(11) Uani 1 1 d . . .
H49 H 0.4431 -0.0676 0.2410 0.066 Uiso 1 1 calc R . .
C50 C 0.3887(3) -0.0570(3) 0.3624(3) 0.0518(11) Uani 1 1 d . . .
H50 H 0.3856 -0.1262 0.3975 0.062 Uiso 1 1 calc R . .
C51 C 0.3595(3) 0.0092(3) 0.4052(3) 0.0413(9) Uani 1 1 d . . .
H51 H 0.3382 -0.0158 0.4690 0.050 Uiso 1 1 calc R . .
C52 C 0.4501(3) 0.2349(2) 0.4117(2) 0.0362(8) Uani 1 1 d . . .
C53 C 0.5430(3) 0.2009(3) 0.3737(3) 0.0479(10) Uani 1 1 d . . .
H53 H 0.5447 0.1587 0.3436 0.058 Uiso 1 1 calc R . .
C54 C 0.6339(3) 0.2292(4) 0.3801(3) 0.0622(12) Uani 1 1 d . . .
H54 H 0.6961 0.2063 0.3540 0.075 Uiso 1 1 calc R . .
C55 C 0.6330(4) 0.2903(3) 0.4242(3) 0.0618(12) Uani 1 1 d . . .
H55 H 0.6943 0.3093 0.4278 0.074 Uiso 1 1 calc R . .
C56 C 0.5419(4) 0.3239(3) 0.4633(3) 0.0641(13) Uani 1 1 d . . .
H56 H 0.5413 0.3648 0.4944 0.077 Uiso 1 1 calc R . .
C57 C 0.4510(3) 0.2967(3) 0.4565(3) 0.0533(11) Uani 1 1 d . . .
H57 H 0.3892 0.3205 0.4825 0.064 Uiso 1 1 calc R . .
Cu1 Cu 0.20966(3) 0.33999(3) 0.31728(3) 0.03965(13) Uani 1 1 d . . .
Ga1 Ga 0.29041(3) 0.58833(3) 0.26458(3) 0.04280(12) Uani 1 1 d . . .
H1N H 0.386(4) 1.034(4) 0.033(4) 0.11(2) Uiso 1 1 d . . .
H2N H 0.393(3) 0.917(3) 0.105(3) 0.053(12) Uiso 1 1 d . . .
H3N H 0.340(4) 0.356(4) 0.059(4) 0.10(2) Uiso 1 1 d . . .
H4N H 0.406(3) 0.308(3) 0.007(3) 0.039(12) Uiso 1 1 d . . .
H5N H 0.364(4) 0.375(4) 0.691(4) 0.09(2) Uiso 1 1 d . . .
H6N H 0.367(3) 0.446(4) 0.596(3) 0.066(17) Uiso 1 1 d . . .
N1 N 0.3555(3) 0.9765(3) 0.0625(3) 0.0646(11) Uani 1 1 d . . .
N2 N 0.4010(4) 0.3366(3) 0.0370(3) 0.0536(10) Uani 1 1 d . . .
N3 N 0.3426(4) 0.4007(4) 0.6422(4) 0.0711(13) Uani 1 1 d . . .
N4 N 0.4219(3) 0.2173(3) 0.8781(3) 0.0517(9) Uani 1 1 d . . .
O1 O 0.3983(3) 0.3094(2) 0.8390(2) 0.0757(9) Uani 1 1 d . . .
O2 O 0.4398(3) 0.1636(3) 0.8352(2) 0.0819(10) Uani 1 1 d . . .
O3 O 0.4262(3) 0.1778(2) 0.9648(2) 0.0824(11) Uani 1 1 d . . .
P1 P 0.04888(7) 0.32066(7) 0.29506(7) 0.0375(2) Uani 1 1 d . . .
P2 P 0.32486(7) 0.20650(7) 0.40304(7) 0.0334(2) Uani 1 1 d . . .
S1 S 0.18979(8) 0.68676(8) 0.13641(8) 0.0545(3) Uani 1 1 d . . .
S2 S 0.31981(9) 0.75857(8) 0.21624(8) 0.0563(3) Uani 1 1 d . . .
S3 S 0.27896(7) 0.43412(7) 0.16334(7) 0.0387(2) Uani 1 1 d . . .
S4 S 0.43992(7) 0.50393(8) 0.22457(7) 0.0459(2) Uani 1 1 d . . .
S5 S 0.17121(7) 0.48493(7) 0.37196(7) 0.0410(2) Uani 1 1 d . . .
S6 S 0.33511(9) 0.54342(8) 0.43127(7) 0.0504(3) Uani 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
C1 C2 1.397(5) . ?
C1 S2 1.720(4) . ?
C1 S1 1.725(4) . ?
C2 C6 1.395(5) . ?
C2 C3 1.499(5) . ?
C3 C4 1.525(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.505(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.500(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.302(5) . ?
C8 C9 1.391(5) . ?
C8 S3 1.723(3) . ?
C8 S4 1.744(3) . ?
C9 C13 1.409(5) . ?
C9 C10 1.521(5) . ?
C10 C11 1.522(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.495(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.301(5) . ?
C15 C16 1.381(5) . ?
C15 S6 1.710(4) . ?
C15 S5 1.769(4) . ?
C16 C20 1.405(5) . ?
C16 C17 1.510(5) . ?
C17 C18 1.521(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.495(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.490(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.311(6) . ?
C22 C27 1.361(5) . ?
C22 C23 1.363(6) . ?
C22 P1 1.835(4) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.335(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.387(5) . ?
C28 C29 1.389(5) . ?
C28 P1 1.822(4) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.369(6) . ?
C34 C35 1.383(5) . ?
C34 P1 1.820(4) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.347(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.357(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.381(5) . ?
C40 C45 1.384(5) . ?
C40 P2 1.828(4) . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.379(5) . ?
C46 C47 1.388(5) . ?
C46 P2 1.828(3) . ?
C47 C48 1.382(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.381(5) . ?
C52 C57 1.382(5) . ?
C52 P2 1.835(3) . ?
C53 C54 1.387(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.358(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.380(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
Cu1 P2 2.2992(10) . ?
Cu1 P1 2.3157(10) . ?
Cu1 S3 2.3532(10) . ?
Cu1 S5 2.5713(10) . ?
Ga1 S4 2.2774(10) . ?
Ga1 S5 2.3432(10) . ?
Ga1 S2 2.3723(11) . ?
Ga1 S1 2.3811(12) . ?
Ga1 S6 2.5888(11) . ?
N1 H1N 0.90(6) . ?
N1 H2N 0.95(4) . ?
N2 H3N 0.87(5) . ?
N2 H4N 0.75(4) . ?
N3 H5N 0.78(5) . ?
N3 H6N 0.82(5) . ?
N4 O2 1.221(4) . ?
N4 O1 1.221(4) . ?
N4 O3 1.250(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S2 125.3(3) . . ?
C2 C1 S1 120.5(3) . . ?
S2 C1 S1 114.2(2) . . ?
C6 C2 C1 127.7(4) . . ?
C6 C2 C3 108.8(3) . . ?
C1 C2 C3 123.3(3) . . ?
C2 C3 C4 103.8(3) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 104.7(3) . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C4 104.3(4) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
N1 C6 C2 129.9(4) . . ?
N1 C6 C5 119.9(4) . . ?
C2 C6 C5 110.2(4) . . ?
C9 C8 S3 123.8(3) . . ?
C9 C8 S4 115.8(3) . . ?
S3 C8 S4 120.32(19) . . ?
C8 C9 C13 127.3(3) . . ?
C8 C9 C10 124.6(3) . . ?
C13 C9 C10 108.1(3) . . ?
C9 C10 C11 103.9(3) . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C10 105.3(3) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C11 104.4(3) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N2 C13 C9 128.1(4) . . ?
N2 C13 C12 121.2(4) . . ?
C9 C13 C12 110.7(4) . . ?
C16 C15 S6 127.0(3) . . ?
C16 C15 S5 118.8(3) . . ?
S6 C15 S5 114.2(2) . . ?
C15 C16 C20 126.5(4) . . ?
C15 C16 C17 124.7(4) . . ?
C20 C16 C17 108.6(3) . . ?
C16 C17 C18 104.9(4) . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C19 C18 C17 106.0(4) . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 C18 105.0(4) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
N3 C20 C16 128.3(4) . . ?
N3 C20 C19 121.1(4) . . ?
C16 C20 C19 110.5(4) . . ?
C27 C22 C23 117.4(4) . . ?
C27 C22 P1 123.6(3) . . ?
C23 C22 P1 118.9(3) . . ?
C22 C23 C24 121.8(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 121.2(5) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C33 C28 C29 117.9(4) . . ?
C33 C28 P1 123.9(3) . . ?
C29 C28 P1 118.0(3) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C39 C34 C35 117.3(4) . . ?
C39 C34 P1 119.2(3) . . ?
C35 C34 P1 123.2(3) . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.8(4) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C45 118.2(4) . . ?
C41 C40 P2 123.4(3) . . ?
C45 C40 P2 118.2(3) . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C40 121.4(4) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C51 C46 C47 118.6(3) . . ?
C51 C46 P2 123.9(3) . . ?
C47 C46 P2 117.5(3) . . ?
C48 C47 C46 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 120.9(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 120.2(4) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C57 118.1(3) . . ?
C53 C52 P2 124.0(3) . . ?
C57 C52 P2 117.9(3) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
P2 Cu1 P1 123.36(4) . . ?
P2 Cu1 S3 112.98(4) . . ?
P1 Cu1 S3 102.55(4) . . ?
P2 Cu1 S5 113.11(4) . . ?
P1 Cu1 S5 103.73(4) . . ?
S3 Cu1 S5 97.58(3) . . ?
S4 Ga1 S5 115.43(4) . . ?
S4 Ga1 S2 106.75(4) . . ?
S5 Ga1 S2 135.16(4) . . ?
S4 Ga1 S1 113.08(4) . . ?
S5 Ga1 S1 100.66(4) . . ?
S2 Ga1 S1 74.97(4) . . ?
S4 Ga1 S6 94.80(4) . . ?
S5 Ga1 S6 72.46(3) . . ?
S2 Ga1 S6 90.09(4) . . ?
S1 Ga1 S6 151.05(4) . . ?
C6 N1 H1N 119(4) . . ?
C6 N1 H2N 120(2) . . ?
H1N N1 H2N 118(4) . . ?
C13 N2 H3N 120(3) . . ?
C13 N2 H4N 120(3) . . ?
H3N N2 H4N 120(5) . . ?
C20 N3 H5N 117(4) . . ?
C20 N3 H6N 118(3) . . ?
H5N N3 H6N 125(5) . . ?
O2 N4 O1 122.0(4) . . ?
O2 N4 O3 119.7(4) . . ?
O1 N4 O3 118.3(3) . . ?
C34 P1 C28 103.02(18) . . ?
C34 P1 C22 101.71(18) . . ?
C28 P1 C22 103.13(17) . . ?
C34 P1 Cu1 118.46(13) . . ?
C28 P1 Cu1 114.68(12) . . ?
C22 P1 Cu1 113.85(12) . . ?
C40 P2 C46 101.98(16) . . ?
C40 P2 C52 104.04(16) . . ?
C46 P2 C52 102.49(16) . . ?
C40 P2 Cu1 116.77(11) . . ?
C46 P2 Cu1 111.75(11) . . ?
C52 P2 Cu1 117.75(11) . . ?
C1 S1 Ga1 85.02(13) . . ?
C1 S2 Ga1 85.41(13) . . ?
C8 S3 Cu1 108.45(12) . . ?
C8 S4 Ga1 106.44(12) . . ?
C15 S5 Ga1 89.78(13) . . ?
C15 S5 Cu1 117.75(12) . . ?
Ga1 S5 Cu1 98.00(4) . . ?
C15 S6 Ga1 83.26(13) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1040867'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Ga N3 S6'
_chemical_formula_weight         544.48

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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6050(17)
_cell_length_b                   10.5038(15)
_cell_length_c                   17.814(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.654(3)
_cell_angle_gamma                90.00
_cell_volume                     2331.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1131
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      21.84

_exptl_crystal_description       PLATES
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10411
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4474
_reflns_number_gt                3069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4474
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.29227(6) 0.72935(7) 0.13020(4) 0.0274(2) Uani 1 1 d . . .
S1 S 0.32525(13) 0.64339(17) 0.24793(9) 0.0268(4) Uani 1 1 d . . .
S2 S 0.48011(14) 0.81909(17) 0.19895(9) 0.0341(5) Uani 1 1 d . . .
S3 S 0.17241(12) 0.56729(16) 0.06044(8) 0.0236(4) Uani 1 1 d . . .
S4 S 0.38092(13) 0.65937(17) 0.03403(9) 0.0274(4) Uani 1 1 d . . .
S5 S 0.21600(14) 0.92017(17) 0.09624(9) 0.0296(4) Uani 1 1 d . . .
S6 S 0.06586(14) 0.79478(16) 0.18814(9) 0.0283(4) Uani 1 1 d . . .
N1 N 0.6525(4) 0.8544(6) 0.3372(3) 0.0367(15) Uani 1 1 d . . .
H1A H 0.6321 0.8733 0.2903 0.044 Uiso 1 1 calc R . .
H1B H 0.7080 0.8909 0.3621 0.044 Uiso 1 1 calc R . .
N2 N 0.0960(5) 0.3909(6) -0.0751(3) 0.0387(15) Uani 1 1 d . . .
H2A H 0.0861 0.4169 -0.0309 0.046 Uiso 1 1 calc R . .
H2B H 0.0501 0.3407 -0.1006 0.046 Uiso 1 1 calc R . .
N3 N -0.1201(5) 0.9789(6) 0.1805(3) 0.0399(16) Uani 1 1 d . . .
H3A H -0.0943 0.9059 0.1957 0.048 Uiso 1 1 calc R . .
H3B H -0.1823 1.0018 0.1900 0.048 Uiso 1 1 calc R . .
C1 C 0.5988(5) 0.7698(6) 0.3709(3) 0.0239(15) Uani 1 1 d . . .
C2 C 0.6299(5) 0.7412(7) 0.4528(3) 0.0318(17) Uani 1 1 d . . .
H2C H 0.6112 0.8113 0.4838 0.038 Uiso 1 1 calc R . .
H2D H 0.7064 0.7254 0.4647 0.038 Uiso 1 1 calc R . .
C3 C 0.5655(5) 0.6211(6) 0.4661(3) 0.0252(15) Uani 1 1 d . . .
H3C H 0.6100 0.5457 0.4665 0.030 Uiso 1 1 calc R . .
H3D H 0.5383 0.6264 0.5141 0.030 Uiso 1 1 calc R . .
C4 C 0.4731(5) 0.6166(6) 0.3999(3) 0.0243(15) Uani 1 1 d . . .
H4A H 0.4614 0.5304 0.3810 0.029 Uiso 1 1 calc R . .
H4B H 0.4073 0.6479 0.4154 0.029 Uiso 1 1 calc R . .
C5 C 0.5084(5) 0.7018(6) 0.3403(3) 0.0203(14) Uani 1 1 d . . .
C6 C 0.4493(5) 0.7199(6) 0.2687(3) 0.0257(15) Uani 1 1 d . . .
C7 C 0.1805(6) 0.4275(6) -0.1034(3) 0.0276(16) Uani 1 1 d . . .
C8 C 0.2048(6) 0.3809(7) -0.1783(4) 0.044(2) Uani 1 1 d . . .
H8A H 0.2257 0.2919 -0.1751 0.053 Uiso 1 1 calc R . .
H8B H 0.1427 0.3902 -0.2173 0.053 Uiso 1 1 calc R . .
C9 C 0.2944(7) 0.4611(8) -0.1956(4) 0.052(2) Uani 1 1 d . . .
H9A H 0.2675 0.5276 -0.2313 0.063 Uiso 1 1 calc R . .
H9B H 0.3454 0.4099 -0.2181 0.063 Uiso 1 1 calc R . .
C10 C 0.3485(6) 0.5197(7) -0.1214(4) 0.0368(18) Uani 1 1 d . . .
H10A H 0.3672 0.6081 -0.1283 0.044 Uiso 1 1 calc R . .
H10B H 0.4127 0.4729 -0.1008 0.044 Uiso 1 1 calc R . .
C11 C 0.2616(5) 0.5078(6) -0.0698(3) 0.0192(14) Uani 1 1 d . . .
C12 C 0.2681(5) 0.5687(6) -0.0013(3) 0.0226(14) Uani 1 1 d . . .
C13 C -0.0641(5) 1.0562(6) 0.1426(3) 0.0281(16) Uani 1 1 d . . .
C14 C -0.1077(5) 1.1836(7) 0.1156(4) 0.0331(17) Uani 1 1 d . . .
H14A H -0.1410 1.2265 0.1543 0.040 Uiso 1 1 calc R . .
H14B H -0.1596 1.1757 0.0697 0.040 Uiso 1 1 calc R . .
C15 C -0.0075(6) 1.2532(7) 0.1003(4) 0.046(2) Uani 1 1 d . . .
H15A H 0.0247 1.2999 0.1449 0.055 Uiso 1 1 calc R . .
H15B H -0.0245 1.3125 0.0585 0.055 Uiso 1 1 calc R . .
C16 C 0.0687(6) 1.1490(6) 0.0802(4) 0.0375(18) Uani 1 1 d . . .
H16A H 0.0585 1.1334 0.0259 0.045 Uiso 1 1 calc R . .
H16B H 0.1430 1.1720 0.0970 0.045 Uiso 1 1 calc R . .
C17 C 0.0368(5) 1.0335(6) 0.1229(3) 0.0268(16) Uani 1 1 d . . .
C18 C 0.0959(5) 0.9222(6) 0.1365(3) 0.0249(15) Uani 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 2.2636(17) . ?
Ga1 S5 2.2655(19) . ?
Ga1 S4 2.3021(18) . ?
Ga1 S3 2.4818(18) . ?
Ga1 S2 2.6687(19) . ?
S1 C6 1.747(7) . ?
S2 C6 1.710(6) . ?
S3 C12 1.750(6) . ?
S4 C12 1.748(6) . ?
S5 C18 1.771(6) . ?
S6 C18 1.698(7) . ?
N1 C1 1.315(8) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C7 1.303(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C13 1.326(8) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C5 1.385(8) . ?
C1 C2 1.484(8) . ?
C2 C3 1.538(9) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.529(8) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.506(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.391(8) . ?
C7 C11 1.390(9) . ?
C7 C8 1.496(9) . ?
C8 C9 1.478(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.524(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.537(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.370(8) . ?
C13 C17 1.390(9) . ?
C13 C14 1.498(9) . ?
C14 C15 1.520(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.533(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.518(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.388(9) . ?

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 S5 127.71(7) . . ?
S1 Ga1 S4 121.34(7) . . ?
S5 Ga1 S4 108.53(7) . . ?
S1 Ga1 S3 101.74(6) . . ?
S5 Ga1 S3 105.74(7) . . ?
S4 Ga1 S3 74.66(6) . . ?
S1 Ga1 S2 71.89(6) . . ?
S5 Ga1 S2 96.98(7) . . ?
S4 Ga1 S2 87.58(6) . . ?
S3 Ga1 S2 154.59(7) . . ?
C6 S1 Ga1 92.6(2) . . ?
C6 S2 Ga1 80.5(2) . . ?
C12 S3 Ga1 83.3(2) . . ?
C12 S4 Ga1 89.0(2) . . ?
C18 S5 Ga1 104.9(2) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C13 N3 H3A 120.0 . . ?
C13 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C1 C5 128.2(6) . . ?
N1 C1 C2 120.5(6) . . ?
C5 C1 C2 111.2(6) . . ?
C1 C2 C3 104.5(5) . . ?
C1 C2 H2C 110.9 . . ?
C3 C2 H2C 110.9 . . ?
C1 C2 H2D 110.9 . . ?
C3 C2 H2D 110.9 . . ?
H2C C2 H2D 108.9 . . ?
C4 C3 C2 105.4(5) . . ?
C4 C3 H3C 110.7 . . ?
C2 C3 H3C 110.7 . . ?
C4 C3 H3D 110.7 . . ?
C2 C3 H3D 110.7 . . ?
H3C C3 H3D 108.8 . . ?
C5 C4 C3 104.7(5) . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C1 C5 C6 125.9(6) . . ?
C1 C5 C4 110.0(5) . . ?
C6 C5 C4 123.6(6) . . ?
C5 C6 S2 126.9(5) . . ?
C5 C6 S1 118.0(5) . . ?
S2 C6 S1 114.9(4) . . ?
N2 C7 C11 127.1(6) . . ?
N2 C7 C8 122.6(6) . . ?
C11 C7 C8 110.3(6) . . ?
C9 C8 C7 105.4(6) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 107.8(6) . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 C11 102.7(6) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C7 127.5(6) . . ?
C12 C11 C10 122.8(6) . . ?
C7 C11 C10 109.7(5) . . ?
C11 C12 S4 120.8(5) . . ?
C11 C12 S3 127.0(5) . . ?
S4 C12 S3 112.3(3) . . ?
N3 C13 C17 127.0(6) . . ?
N3 C13 C14 120.8(6) . . ?
C17 C13 C14 112.2(6) . . ?
C13 C14 C15 102.3(6) . . ?
C13 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C14 C15 C16 105.3(6) . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 C15 103.4(6) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C18 C17 C13 126.0(6) . . ?
C18 C17 C16 125.8(6) . . ?
C13 C17 C16 108.1(6) . . ?
C17 C18 S6 127.0(5) . . ?
C17 C18 S5 114.1(5) . . ?
S6 C18 S5 118.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.115
