#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301361
loop_
_publ_author_name
'Paz Vaqueiro'
'M. Lucia Romero'
_publ_contact_author_address
; 
 Department of Chemistry, 
 Heriot-Watt University
 Edinburgh, EH14 4AS, UK. 
;
_publ_contact_author_name        'Paz Vaqueiro'
_publ_section_title
;
Zero-Dimensional Units of Ligand-Bridged Gallium-Sulfide Supertetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              810
_journal_page_last               812
_journal_paper_doi               10.1021/ic8020723
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H48 Ga20 N6 S34, 6(C7 H10 N)'
_chemical_formula_sum            'C82 H108 Ga20 N12 S34'
_chemical_formula_weight         3746.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-26
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                89.774(3)
_cell_angle_beta                 80.018(3)
_cell_angle_gamma                76.112(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0720(6)
_cell_length_b                   12.2402(7)
_cell_length_c                   22.7189(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3207.1(3)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
; 
Bruker X8 Apex 2
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85265
_diffrn_reflns_theta_full        30.034
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         0.911
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.719
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       plare
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0909
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001883
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.759 0.123 0.544 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0403
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0270
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11777
_reflns_number_total             19455
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.72
_oxford_diffrn_Wilson_scale      68.03
_oxford_refine_ls_scale          0.15298(9)
_oxford_structure_analysis_title 'p-1 in P-1'
_cod_data_source_file            ic8020723_si_002_1.cif
_cod_data_source_block           structure1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4301361
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga 0.95774(2) 0.32605(2) 0.344134(13) 0.0106 1.0000 Uani . . . . . .
Ga2 Ga 0.72549(2) 0.19614(2) 0.363512(13) 0.0095 1.0000 Uani . . . . . .
Ga3 Ga 0.84040(2) 0.30189(2) 0.216340(13) 0.0096 1.0000 Uani . . . . . .
Ga4 Ga 1.03366(2) 0.05953(2) 0.283718(13) 0.0091 1.0000 Uani . . . . . .
Ga5 Ga 0.52550(2) 0.04106(2) 0.364977(13) 0.0105 1.0000 Uani . . . . . .
Ga6 Ga 0.61335(2) 0.13423(2) 0.223298(13) 0.0096 1.0000 Uani . . . . . .
Ga7 Ga 0.79881(2) -0.10365(2) 0.293061(13) 0.0092 1.0000 Uani . . . . . .
Ga8 Ga 0.73588(2) 0.23822(2) 0.089903(13) 0.0107 1.0000 Uani . . . . . .
Ga9 Ga 0.91915(2) 0.00590(2) 0.145652(13) 0.0088 1.0000 Uani . . . . . .
Ga10 Ga 1.07897(2) -0.20750(2) 0.217748(13) 0.0100 1.0000 Uani . . . . . .
S11 S 0.79608(6) 0.31986(6) 0.40914(3) 0.0132 1.0000 Uani . . . . . .
S12 S 1.10760(6) 0.17670(6) 0.32957(3) 0.0138 1.0000 Uani . . . . . .
S13 S 0.92030(6) 0.42114(5) 0.26100(3) 0.0126 1.0000 Uani . . . . . .
S14 S 0.79021(6) 0.37860(5) 0.13238(3) 0.0130 1.0000 Uani . . . . . .
S15 S 0.98555(5) 0.13644(5) 0.19448(3) 0.0097 1.0000 Uani . . . . . .
S16 S 1.16861(6) -0.10232(6) 0.26460(3) 0.0130 1.0000 Uani . . . . . .
S17 S 0.67607(5) 0.26887(5) 0.27394(3) 0.0102 1.0000 Uani . . . . . .
S18 S 0.86766(5) 0.02764(5) 0.34087(3) 0.0096 1.0000 Uani . . . . . .
S19 S 0.56535(6) 0.17215(6) 0.42143(3) 0.0135 1.0000 Uani . . . . . .
S20 S 0.64781(6) -0.13222(5) 0.35768(3) 0.0123 1.0000 Uani . . . . . .
S21 S 0.45958(6) 0.09664(6) 0.28060(3) 0.0133 1.0000 Uani . . . . . .
S22 S 0.93140(6) -0.26718(5) 0.26972(3) 0.0126 1.0000 Uani . . . . . .
S23 S 0.75556(5) -0.03347(5) 0.20178(3) 0.0096 1.0000 Uani . . . . . .
S24 S 0.57149(6) 0.19784(6) 0.13540(3) 0.0125 1.0000 Uani . . . . . .
S25 S 1.06232(5) -0.15203(5) 0.12422(3) 0.0107 1.0000 Uani . . . . . .
S26 S 0.88573(5) 0.08515(5) 0.05922(3) 0.0111 1.0000 Uani . . . . . .
S27 S 0.69168(6) 0.30008(6) 0.00059(3) 0.0164 1.0000 Uani . . . . . .
N28 N 1.0286(2) 0.4254(2) 0.39172(11) 0.0133 1.0000 Uani . . . . . .
C29 C 0.9968(3) 0.5384(2) 0.39102(13) 0.0162 1.0000 Uani . . . . . .
C30 C 1.0419(3) 0.6066(2) 0.42417(13) 0.0180 1.0000 Uani . . . . . .
C31 C 1.1234(3) 0.5531(3) 0.45871(13) 0.0173 1.0000 Uani . . . . . .
C32 C 1.1583(2) 0.4367(3) 0.45922(13) 0.0171 1.0000 Uani . . . . . .
C33 C 1.1073(2) 0.3756(2) 0.42480(13) 0.0150 1.0000 Uani . . . . . .
C34 C 1.0056(4) 0.7327(3) 0.42284(16) 0.0288 1.0000 Uani . . . . . .
C35 C 1.2499(3) 0.3773(3) 0.49367(16) 0.0259 1.0000 Uani . . . . . .
N36 N 1.2127(2) -0.34754(19) 0.20562(10) 0.0123 1.0000 Uani . . . . . .
C37 C 1.2202(2) -0.4238(2) 0.24886(13) 0.0169 1.0000 Uani . . . . . .
C38 C 1.3194(3) -0.5106(2) 0.24877(14) 0.0207 1.0000 Uani . . . . . .
C39 C 1.4108(3) -0.5175(2) 0.20130(13) 0.0178 1.0000 Uani . . . . . .
C40 C 1.4032(2) -0.4408(2) 0.15587(13) 0.0170 1.0000 Uani . . . . . .
C41 C 1.3022(2) -0.3561(2) 0.16024(13) 0.0140 1.0000 Uani . . . . . .
C42 C 1.3245(3) -0.5928(3) 0.29848(18) 0.0360 1.0000 Uani . . . . . .
C43 C 1.5007(3) -0.4486(3) 0.10339(15) 0.0265 1.0000 Uani . . . . . .
N44 N 0.37699(19) 0.01626(19) 0.41515(10) 0.0122 1.0000 Uani . . . . . .
C45 C 0.3070(2) -0.0316(2) 0.38943(12) 0.0144 1.0000 Uani . . . . . .
C46 C 0.2028(2) -0.0473(2) 0.42018(13) 0.0149 1.0000 Uani . . . . . .
C47 C 0.1662(2) -0.0107(2) 0.48006(12) 0.0128 1.0000 Uani . . . . . .
C48 C 0.2394(2) 0.0383(2) 0.50617(12) 0.0136 1.0000 Uani . . . . . .
C49 C 0.3434(2) 0.0499(2) 0.47310(12) 0.0132 1.0000 Uani . . . . . .
C50 C 0.0522(2) -0.0240(2) 0.51523(12) 0.0133 1.0000 Uani . . . . . .
N51 N 0.6648(3) -0.4291(3) 0.30700(15) 0.0302 1.0000 Uani . . . . . .
C52 C 0.6432(3) -0.3606(3) 0.26225(17) 0.0298 1.0000 Uani . . . . . .
C53 C 0.5325(3) -0.2927(3) 0.26324(16) 0.0243 1.0000 Uani . . . . . .
C54 C 0.4487(3) -0.3005(3) 0.31229(18) 0.0278 1.0000 Uani . . . . . .
C55 C 0.4739(3) -0.3684(3) 0.3593(2) 0.0380 1.0000 Uani . . . . . .
C56 C 0.5858(4) -0.4355(3) 0.3546(2) 0.0360 1.0000 Uani . . . . . .
C57 C 0.5083(3) -0.2126(3) 0.21503(18) 0.0337 1.0000 Uani . . . . . .
C58 C 0.3845(5) -0.3702(6) 0.4147(3) 0.0752 1.0000 Uani . . . . . .
N59 N 0.9485(2) -0.2575(2) -0.04155(12) 0.0176 1.0000 Uani . . . . . .
C60 C 0.9234(3) -0.2574(3) 0.01820(14) 0.0195 1.0000 Uani . . . . . .
C61 C 0.8677(3) -0.3352(3) 0.04616(14) 0.0187 1.0000 Uani . . . . . .
C62 C 0.8412(3) -0.4134(3) 0.00965(15) 0.0210 1.0000 Uani . . . . . .
C63 C 0.8670(3) -0.4120(3) -0.05276(14) 0.0202 1.0000 Uani . . . . . .
C64 C 0.9228(3) -0.3314(3) -0.07775(14) 0.0187 1.0000 Uani . . . . . .
C65 C 0.8401(3) -0.3353(3) 0.11341(15) 0.0278 1.0000 Uani . . . . . .
C66 C 0.8371(4) -0.4936(3) -0.09303(16) 0.0304 1.0000 Uani . . . . . .
N67 N 0.7346(2) 0.0228(2) -0.05483(14) 0.0236 1.0000 Uani . . . . . .
C68 C 0.6802(3) -0.0096(3) -0.00326(15) 0.0237 1.0000 Uani . . . . . .
C69 C 0.6347(3) -0.1024(3) -0.00333(14) 0.0206 1.0000 Uani . . . . . .
C70 C 0.6477(2) -0.1604(3) -0.05769(14) 0.0176 1.0000 Uani . . . . . .
C71 C 0.7035(2) -0.1264(3) -0.11117(14) 0.0176 1.0000 Uani . . . . . .
C72 C 0.7458(2) -0.0306(3) -0.10803(15) 0.0206 1.0000 Uani . . . . . .
C73 C 0.5751(3) -0.1401(3) 0.05446(16) 0.0305 1.0000 Uani . . . . . .
C74 C 0.7216(3) -0.1892(3) -0.16989(15) 0.0272 1.0000 Uani . . . . . .
H291 H 0.9388 0.5744 0.3659 0.0197 1.0000 Uiso . . . . . .
H311 H 1.1569 0.5999 0.4835 0.0217 1.0000 Uiso . . . . . .
H331 H 1.1302 0.2915 0.4247 0.0177 1.0000 Uiso . . . . . .
H341 H 1.0474 0.7667 0.4494 0.0355 1.0000 Uiso . . . . . .
H342 H 1.0252 0.7567 0.3810 0.0355 1.0000 Uiso . . . . . .
H343 H 0.9201 0.7587 0.4372 0.0355 1.0000 Uiso . . . . . .
H351 H 1.2622 0.2940 0.4881 0.0314 1.0000 Uiso . . . . . .
H352 H 1.3242 0.3990 0.4786 0.0314 1.0000 Uiso . . . . . .
H353 H 1.2241 0.3994 0.5371 0.0314 1.0000 Uiso . . . . . .
H371 H 1.1525 -0.4179 0.2820 0.0187 1.0000 Uiso . . . . . .
H391 H 1.4832 -0.5786 0.1997 0.0199 1.0000 Uiso . . . . . .
H411 H 1.2959 -0.2993 0.1285 0.0165 1.0000 Uiso . . . . . .
H421 H 1.4013 -0.6488 0.2912 0.0381 1.0000 Uiso . . . . . .
H422 H 1.3142 -0.5511 0.3376 0.0381 1.0000 Uiso . . . . . .
H423 H 1.2612 -0.6330 0.2996 0.0381 1.0000 Uiso . . . . . .
H431 H 1.4785 -0.3862 0.0759 0.0286 1.0000 Uiso . . . . . .
H432 H 1.5723 -0.4420 0.1181 0.0286 1.0000 Uiso . . . . . .
H433 H 1.5158 -0.5227 0.0813 0.0286 1.0000 Uiso . . . . . .
H451 H 0.3313 -0.0570 0.3463 0.0175 1.0000 Uiso . . . . . .
H461 H 0.1541 -0.0846 0.3996 0.0183 1.0000 Uiso . . . . . .
H481 H 0.2168 0.0653 0.5491 0.0166 1.0000 Uiso . . . . . .
H491 H 0.3952 0.0845 0.4930 0.0161 1.0000 Uiso . . . . . .
H501 H 0.0388 0.0159 0.5551 0.0159 1.0000 Uiso . . . . . .
H502 H 0.0579 -0.1061 0.5209 0.0159 1.0000 Uiso . . . . . .
H521 H 0.7068 -0.3581 0.2280 0.0346 1.0000 Uiso . . . . . .
H541 H 0.3673 -0.2554 0.3136 0.0323 1.0000 Uiso . . . . . .
H561 H 0.6067 -0.4883 0.3869 0.0425 1.0000 Uiso . . . . . .
H581 H 0.4201 -0.4247 0.4432 0.0838 1.0000 Uiso . . . . . .
H582 H 0.3572 -0.2932 0.4344 0.0838 1.0000 Uiso . . . . . .
H583 H 0.3172 -0.3940 0.4033 0.0838 1.0000 Uiso . . . . . .
H601 H 0.9449 -0.2008 0.0428 0.0246 1.0000 Uiso . . . . . .
H621 H 0.8028 -0.4719 0.0286 0.0260 1.0000 Uiso . . . . . .
H641 H 0.9436 -0.3282 -0.1222 0.0230 1.0000 Uiso . . . . . .
H651 H 0.8002 -0.3966 0.1258 0.0337 1.0000 Uiso . . . . . .
H652 H 0.9136 -0.3483 0.1299 0.0337 1.0000 Uiso . . . . . .
H653 H 0.7882 -0.2609 0.1292 0.0337 1.0000 Uiso . . . . . .
H661 H 0.8632 -0.4778 -0.1357 0.0386 1.0000 Uiso . . . . . .
H662 H 0.8768 -0.5723 -0.0848 0.0386 1.0000 Uiso . . . . . .
H663 H 0.7512 -0.4851 -0.0853 0.0386 1.0000 Uiso . . . . . .
H681 H 0.6730 0.0337 0.0350 0.0280 1.0000 Uiso . . . . . .
H701 H 0.6161 -0.2287 -0.0584 0.0214 1.0000 Uiso . . . . . .
H721 H 0.7844 -0.0015 -0.1453 0.0241 1.0000 Uiso . . . . . .
H731 H 0.5475 -0.2083 0.0462 0.0349 1.0000 Uiso . . . . . .
H732 H 0.6310 -0.1588 0.0829 0.0349 1.0000 Uiso . . . . . .
H733 H 0.5074 -0.0782 0.0725 0.0349 1.0000 Uiso . . . . . .
H741 H 0.7632 -0.1498 -0.2019 0.0330 1.0000 Uiso . . . . . .
H742 H 0.7690 -0.2675 -0.1672 0.0330 1.0000 Uiso . . . . . .
H743 H 0.6448 -0.1920 -0.1798 0.0330 1.0000 Uiso . . . . . .
H571 H 0.5801 -0.2206 0.1842 0.0404 1.0000 Uiso . . . . . .
H572 H 0.4833 -0.1338 0.2325 0.0404 1.0000 Uiso . . . . . .
H573 H 0.4452 -0.2294 0.1960 0.0404 1.0000 Uiso . . . . . .
H511 H 0.7448 -0.4782 0.3045 0.0349 1.0000 Uiso . . . . . .
H671 H 0.7683 0.0896 -0.0535 0.0288 1.0000 Uiso . . . . . .
H591 H 0.9884 -0.1999 -0.0603 0.0220 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S11 . Ga1 . S12 . 119.91(3) yes
S11 . Ga1 . S13 . 113.07(3) yes
S12 . Ga1 . S13 . 115.51(3) yes
S11 . Ga1 . N28 . 101.11(7) yes
S12 . Ga1 . N28 . 97.58(7) yes
S13 . Ga1 . N28 . 105.88(7) yes
S11 . Ga2 . S17 . 109.20(3) yes
S11 . Ga2 . S18 . 109.73(3) yes
S17 . Ga2 . S18 . 108.03(3) yes
S11 . Ga2 . S19 . 109.17(3) yes
S17 . Ga2 . S19 . 108.02(3) yes
S18 . Ga2 . S19 . 112.62(3) yes
S13 . Ga3 . S14 . 108.17(3) yes
S13 . Ga3 . S15 . 105.53(3) yes
S14 . Ga3 . S15 . 110.70(3) yes
S13 . Ga3 . S17 . 113.66(3) yes
S14 . Ga3 . S17 . 107.37(3) yes
S15 . Ga3 . S17 . 111.40(3) yes
S12 . Ga4 . S15 . 109.26(3) yes
S12 . Ga4 . S16 . 107.54(3) yes
S15 . Ga4 . S16 . 110.20(3) yes
S12 . Ga4 . S18 . 112.17(3) yes
S15 . Ga4 . S18 . 107.85(2) yes
S16 . Ga4 . S18 . 109.83(3) yes
S19 . Ga5 . S20 . 116.62(3) yes
S19 . Ga5 . S21 . 117.44(3) yes
S20 . Ga5 . S21 . 114.52(3) yes
S19 . Ga5 . N44 . 101.47(7) yes
S20 . Ga5 . N44 . 103.20(7) yes
S21 . Ga5 . N44 . 99.52(7) yes
S17 . Ga6 . S21 . 108.75(3) yes
S17 . Ga6 . S23 . 112.25(2) yes
S21 . Ga6 . S23 . 108.26(3) yes
S17 . Ga6 . S24 . 110.34(3) yes
S21 . Ga6 . S24 . 110.97(3) yes
S23 . Ga6 . S24 . 106.24(3) yes
S18 . Ga7 . S20 . 105.40(3) yes
S18 . Ga7 . S22 . 112.90(3) yes
S20 . Ga7 . S22 . 109.77(3) yes
S18 . Ga7 . S23 . 108.69(2) yes
S20 . Ga7 . S23 . 114.92(3) yes
S22 . Ga7 . S23 . 105.36(3) yes
S14 . Ga8 . S24 . 116.59(3) yes
S14 . Ga8 . S26 . 113.37(3) yes
S24 . Ga8 . S26 . 114.87(3) yes
S14 . Ga8 . S27 . 106.33(3) yes
S24 . Ga8 . S27 . 102.53(3) yes
S26 . Ga8 . S27 . 100.68(3) yes
S15 . Ga9 . S23 . 111.78(2) yes
S15 . Ga9 . S25 . 109.01(3) yes
S23 . Ga9 . S25 . 110.78(3) yes
S15 . Ga9 . S26 . 104.25(3) yes
S23 . Ga9 . S26 . 112.66(3) yes
S25 . Ga9 . S26 . 108.08(3) yes
S16 . Ga10 . S22 . 119.32(3) yes
S16 . Ga10 . S25 . 112.46(3) yes
S22 . Ga10 . S25 . 116.87(3) yes
S16 . Ga10 . N36 . 95.81(7) yes
S22 . Ga10 . N36 . 103.87(7) yes
S25 . Ga10 . N36 . 104.23(7) yes
Ga1 . S11 . Ga2 . 102.54(3) yes
Ga1 . S12 . Ga4 . 100.02(3) yes
Ga1 . S13 . Ga3 . 100.59(3) yes
Ga8 . S14 . Ga3 . 102.07(3) yes
Ga4 . S15 . Ga3 . 109.21(3) yes
Ga4 . S15 . Ga9 . 107.79(3) yes
Ga3 . S15 . Ga9 . 110.00(3) yes
Ga10 . S16 . Ga4 . 102.12(3) yes
Ga6 . S17 . Ga2 . 109.11(3) yes
Ga6 . S17 . Ga3 . 108.75(3) yes
Ga2 . S17 . Ga3 . 107.72(3) yes
Ga2 . S18 . Ga7 . 111.09(3) yes
Ga2 . S18 . Ga4 . 110.80(3) yes
Ga7 . S18 . Ga4 . 110.91(3) yes
Ga5 . S19 . Ga2 . 99.28(3) yes
Ga5 . S20 . Ga7 . 101.12(3) yes
Ga5 . S21 . Ga6 . 102.81(3) yes
Ga7 . S22 . Ga10 . 101.01(3) yes
Ga7 . S23 . Ga6 . 107.01(3) yes
Ga7 . S23 . Ga9 . 109.16(3) yes
Ga6 . S23 . Ga9 . 108.56(3) yes
Ga8 . S24 . Ga6 . 103.33(3) yes
Ga10 . S25 . Ga9 . 99.69(3) yes
Ga8 . S26 . Ga9 . 102.76(3) yes
Ga1 . N28 . C29 . 121.48(19) yes
Ga1 . N28 . C33 . 118.74(18) yes
C29 . N28 . C33 . 119.8(2) yes
N28 . C29 . C30 . 122.0(3) yes
N28 . C29 . H291 . 118.986 no
C30 . C29 . H291 . 118.985 no
C29 . C30 . C31 . 117.4(3) yes
C29 . C30 . C34 . 121.4(3) yes
C31 . C30 . C34 . 121.2(3) yes
C30 . C31 . C32 . 121.3(3) yes
C30 . C31 . H311 . 119.362 no
C32 . C31 . H311 . 119.362 no
C31 . C32 . C33 . 117.0(3) yes
C31 . C32 . C35 . 122.2(3) yes
C33 . C32 . C35 . 120.8(3) yes
C32 . C33 . N28 . 122.5(3) yes
C32 . C33 . H331 . 118.735 no
N28 . C33 . H331 . 118.737 no
C30 . C34 . H341 . 109.469 no
C30 . C34 . H342 . 109.468 no
H341 . C34 . H342 . 109.476 no
C30 . C34 . H343 . 109.466 no
H341 . C34 . H343 . 109.474 no
H342 . C34 . H343 . 109.474 no
C32 . C35 . H351 . 109.468 no
C32 . C35 . H352 . 109.466 no
H351 . C35 . H352 . 109.477 no
C32 . C35 . H353 . 109.466 no
H351 . C35 . H353 . 109.477 no
H352 . C35 . H353 . 109.474 no
Ga10 . N36 . C37 . 119.22(18) yes
Ga10 . N36 . C41 . 120.56(18) yes
C37 . N36 . C41 . 119.4(2) yes
N36 . C37 . C38 . 122.2(3) yes
N36 . C37 . H371 . 118.886 no
C38 . C37 . H371 . 118.885 no
C37 . C38 . C39 . 117.2(3) yes
C37 . C38 . C42 . 120.4(3) yes
C39 . C38 . C42 . 122.4(3) yes
C38 . C39 . C40 . 121.1(3) yes
C38 . C39 . H391 . 119.450 no
C40 . C39 . H391 . 119.449 no
C39 . C40 . C41 . 117.7(3) yes
C39 . C40 . C43 . 121.8(3) yes
C41 . C40 . C43 . 120.5(3) yes
C40 . C41 . N36 . 122.4(3) yes
C40 . C41 . H411 . 118.823 no
N36 . C41 . H411 . 118.823 no
C38 . C42 . H421 . 109.469 no
C38 . C42 . H422 . 109.467 no
H421 . C42 . H422 . 109.476 no
C38 . C42 . H423 . 109.466 no
H421 . C42 . H423 . 109.476 no
H422 . C42 . H423 . 109.474 no
C40 . C43 . H431 . 109.467 no
C40 . C43 . H432 . 109.467 no
H431 . C43 . H432 . 109.478 no
C40 . C43 . H433 . 109.465 no
H431 . C43 . H433 . 109.476 no
H432 . C43 . H433 . 109.475 no
Ga5 . N44 . C45 . 119.56(18) yes
Ga5 . N44 . C49 . 122.35(18) yes
C45 . N44 . C49 . 118.0(2) yes
N44 . C45 . C46 . 122.7(3) yes
N44 . C45 . H451 . 118.647 no
C46 . C45 . H451 . 118.647 no
C45 . C46 . C47 . 119.7(3) yes
C45 . C46 . H461 . 120.154 no
C47 . C46 . H461 . 120.152 no
C46 . C47 . C48 . 117.0(2) yes
C46 . C47 . C50 . 121.7(2) yes
C48 . C47 . C50 . 121.2(2) yes
C47 . C48 . C49 . 120.3(3) yes
C47 . C48 . H481 . 119.827 no
C49 . C48 . H481 . 119.826 no
C48 . C49 . N44 . 122.1(2) yes
C48 . C49 . H491 . 118.928 no
N44 . C49 . H491 . 118.929 no
C50 2_556 C50 . C47 . 113.8(3) yes
C50 2_556 C50 . H501 . 108.391 no
C47 . C50 . H501 . 108.392 no
C50 2_556 C50 . H502 . 108.391 no
C47 . C50 . H502 . 108.392 no
H501 . C50 . H502 . 109.467 no
C52 . N51 . C56 . 123.6(3) yes
C52 . N51 . H511 . 118.198 no
C56 . N51 . H511 . 118.198 no
N51 . C52 . C53 . 120.1(3) yes
N51 . C52 . H521 . 119.929 no
C53 . C52 . H521 . 119.926 no
C52 . C53 . C54 . 116.7(3) yes
C52 . C53 . C57 . 120.8(3) yes
C54 . C53 . C57 . 122.5(3) yes
C53 . C54 . C55 . 122.3(3) yes
C53 . C54 . H541 . 118.862 no
C55 . C54 . H541 . 118.861 no
C54 . C55 . C56 . 117.7(4) yes
C54 . C55 . C58 . 122.2(4) yes
C56 . C55 . C58 . 120.2(4) yes
C55 . C56 . N51 . 119.5(4) yes
C55 . C56 . H561 . 120.262 no
N51 . C56 . H561 . 120.264 no
C53 . C57 . H571 . 109.466 no
C53 . C57 . H572 . 109.467 no
H571 . C57 . H572 . 109.478 no
C53 . C57 . H573 . 109.464 no
H571 . C57 . H573 . 109.475 no
H572 . C57 . H573 . 109.476 no
C55 . C58 . H581 . 109.464 no
C55 . C58 . H582 . 109.464 no
H581 . C58 . H582 . 109.461 no
C55 . C58 . H583 . 109.479 no
H581 . C58 . H583 . 109.479 no
H582 . C58 . H583 . 109.480 no
C60 . N59 . C64 . 123.3(3) yes
C60 . N59 . H591 . 118.355 no
C64 . N59 . H591 . 118.356 no
N59 . C60 . C61 . 120.5(3) yes
N59 . C60 . H601 . 119.775 no
C61 . C60 . H601 . 119.775 no
C60 . C61 . C62 . 117.4(3) yes
C60 . C61 . C65 . 120.3(3) yes
C62 . C61 . C65 . 122.3(3) yes
C61 . C62 . C63 . 121.7(3) yes
C61 . C62 . H621 . 119.174 no
C63 . C62 . H621 . 119.174 no
C62 . C63 . C64 . 117.8(3) yes
C62 . C63 . C66 . 122.7(3) yes
C64 . C63 . C66 . 119.5(3) yes
C63 . C64 . N59 . 119.4(3) yes
C63 . C64 . H641 . 120.287 no
N59 . C64 . H641 . 120.285 no
C61 . C65 . H651 . 109.466 no
C61 . C65 . H652 . 109.468 no
H651 . C65 . H652 . 109.475 no
C61 . C65 . H653 . 109.467 no
H651 . C65 . H653 . 109.474 no
H652 . C65 . H653 . 109.477 no
C63 . C66 . H661 . 109.466 no
C63 . C66 . H662 . 109.467 no
H661 . C66 . H662 . 109.474 no
C63 . C66 . H663 . 109.468 no
H661 . C66 . H663 . 109.476 no
H662 . C66 . H663 . 109.477 no
C68 . N67 . C72 . 123.1(3) yes
C68 . N67 . H671 . 118.434 no
C72 . N67 . H671 . 118.434 no
N67 . C68 . C69 . 119.9(3) yes
N67 . C68 . H681 . 120.054 no
C69 . C68 . H681 . 120.053 no
C68 . C69 . C70 . 117.9(3) yes
C68 . C69 . C73 . 120.2(3) yes
C70 . C69 . C73 . 121.9(3) yes
C69 . C70 . C71 . 122.2(3) yes
C69 . C70 . H701 . 118.920 no
C71 . C70 . H701 . 118.922 no
C70 . C71 . C72 . 116.9(3) yes
C70 . C71 . C74 . 123.2(3) yes
C72 . C71 . C74 . 119.8(3) yes
C71 . C72 . N67 . 119.9(3) yes
C71 . C72 . H721 . 120.026 no
N67 . C72 . H721 . 120.028 no
C69 . C73 . H731 . 109.466 no
C69 . C73 . H732 . 109.467 no
H731 . C73 . H732 . 109.474 no
C69 . C73 . H733 . 109.468 no
H731 . C73 . H733 . 109.475 no
H732 . C73 . H733 . 109.477 no
C71 . C74 . H741 . 109.468 no
C71 . C74 . H742 . 109.467 no
H741 . C74 . H742 . 109.475 no
C71 . C74 . H743 . 109.467 no
H741 . C74 . H743 . 109.475 no
H742 . C74 . H743 . 109.475 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . S11 . 2.2508(7) yes
Ga1 . S12 . 2.2211(7) yes
Ga1 . S13 . 2.2698(7) yes
Ga1 . N28 . 2.052(2) yes
Ga2 . S11 . 2.2432(7) yes
Ga2 . S17 . 2.3327(7) yes
Ga2 . S18 . 2.3383(7) yes
Ga2 . S19 . 2.2231(7) yes
Ga3 . S13 . 2.2621(7) yes
Ga3 . S14 . 2.2363(7) yes
Ga3 . S15 . 2.3282(7) yes
Ga3 . S17 . 2.3004(7) yes
Ga4 . S12 . 2.2107(7) yes
Ga4 . S15 . 2.3376(7) yes
Ga4 . S16 . 2.2315(7) yes
Ga4 . S18 . 2.3073(7) yes
Ga5 . S19 . 2.2476(7) yes
Ga5 . S20 . 2.2629(7) yes
Ga5 . S21 . 2.2426(7) yes
Ga5 . N44 . 2.039(2) yes
Ga6 . S17 . 2.3513(7) yes
Ga6 . S21 . 2.2180(7) yes
Ga6 . S23 . 2.3292(7) yes
Ga6 . S24 . 2.2356(7) yes
Ga7 . S18 . 2.3283(7) yes
Ga7 . S20 . 2.2304(7) yes
Ga7 . S22 . 2.2418(7) yes
Ga7 . S23 . 2.3362(7) yes
Ga8 . S14 . 2.2555(7) yes
Ga8 . S24 . 2.2376(7) yes
Ga8 . S26 . 2.2836(7) yes
Ga8 . S27 . 2.2681(7) yes
Ga9 . S15 . 2.3159(7) yes
Ga9 . S23 . 2.3102(7) yes
Ga9 . S25 . 2.2523(7) yes
Ga9 . S26 . 2.2430(7) yes
Ga10 . S16 . 2.2451(7) yes
Ga10 . S22 . 2.2338(7) yes
Ga10 . S25 . 2.2555(7) yes
Ga10 . N36 . 2.035(2) yes
N28 . C29 . 1.344(4) yes
N28 . C33 . 1.344(4) yes
C29 . C30 . 1.388(4) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.402(4) yes
C30 . C34 . 1.502(4) yes
C31 . C32 . 1.387(4) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.393(4) yes
C32 . C35 . 1.508(4) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
N36 . C37 . 1.352(4) yes
N36 . C41 . 1.343(4) yes
C37 . C38 . 1.396(4) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.390(4) yes
C38 . C42 . 1.510(5) yes
C39 . C40 . 1.392(4) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.387(4) yes
C40 . C43 . 1.508(4) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C43 . H433 . 1.000 no
N44 . C45 . 1.345(4) yes
N44 . C49 . 1.344(3) yes
C45 . C46 . 1.384(4) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.396(4) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.390(4) yes
C47 . C50 . 1.510(4) yes
C48 . C49 . 1.385(4) yes
C48 . H481 . 1.000 no
C49 . H491 . 1.000 no
C50 . C50 2_556 1.535(5) yes
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
N51 . C52 . 1.336(5) yes
N51 . C56 . 1.328(5) yes
N51 . H511 . 1.000 no
C52 . C53 . 1.390(5) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.389(5) yes
C53 . C57 . 1.487(5) yes
C54 . C55 . 1.382(6) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.389(5) yes
C55 . C58 . 1.513(7) yes
C56 . H561 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C57 . H573 . 1.000 no
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C58 . H583 . 1.000 no
N59 . C60 . 1.339(4) yes
N59 . C64 . 1.349(4) yes
N59 . H591 . 1.000 no
C60 . C61 . 1.384(4) yes
C60 . H601 . 1.000 no
C61 . C62 . 1.398(4) yes
C61 . C65 . 1.506(4) yes
C62 . C63 . 1.399(4) yes
C62 . H621 . 1.000 no
C63 . C64 . 1.390(4) yes
C63 . C66 . 1.504(5) yes
C64 . H641 . 1.000 no
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C65 . H653 . 1.000 no
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C66 . H663 . 1.000 no
N67 . C68 . 1.347(4) yes
N67 . C72 . 1.347(4) yes
N67 . H671 . 1.000 no
C68 . C69 . 1.376(5) yes
C68 . H681 . 1.000 no
C69 . C70 . 1.393(4) yes
C69 . C73 . 1.511(5) yes
C70 . C71 . 1.396(4) yes
C70 . H701 . 1.000 no
C71 . C72 . 1.393(4) yes
C71 . C74 . 1.498(5) yes
C72 . H721 . 1.000 no
C73 . H731 . 1.000 no
C73 . H732 . 1.000 no
C73 . H733 . 1.000 no
C74 . H741 . 1.000 no
C74 . H742 . 1.000 no
C74 . H743 . 1.000 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_publ_flag
. . . . . . . . . .
