#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051725.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_7051725
loop_
_publ_author_name
'Vălean, Ana-Maria'
'Gómez-Ruiz, Santiago'
'Lönnecke, Peter'
'Silaghi-Dumitrescu, Ioan'
'Silaghi-Dumitrescu, Luminita'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Stabilisation of an inorganic digallane by the phosphinobisthiolato
 P,S,S pincer ligand PPh(2-SC6H4)2
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1771
_journal_paper_doi               10.1039/b907668a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C66 H60 Ga O3 P3 S4'
_chemical_formula_weight         1192.01
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.013(5)
_cell_angle_beta                 109.103(5)
_cell_angle_gamma                99.798(5)
_cell_formula_units_Z            2
_cell_length_a                   12.142(5)
_cell_length_b                   14.078(5)
_cell_length_c                   18.389(5)
_cell_measurement_reflns_used    11543
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.2374
_cell_measurement_theta_min      2.5547
_cell_volume                     2873.1(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ccd xcalibur s'
_diffrn_measurement_method       'ω scans and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46215
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0325
_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)+(0.0089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                6865
_reflns_number_total             11299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907668a.txt
_cod_data_source_block           x0136fin
_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_cell_volume        2873.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051725
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_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 0.2629(2) 0.33896(15) 0.77022(12) 0.0179(6) Uani 1 1 d . . .
C2 C 0.2632(2) 0.41381(15) 0.82852(12) 0.0164(6) Uani 1 1 d . . .
C3 C 0.3708(2) 0.47792(16) 0.87508(13) 0.0222(6) Uani 1 1 d . . .
H3 H 0.3709 0.5268 0.9156 0.027 Uiso 1 1 calc R . .
C4 C 0.4773(2) 0.47339(16) 0.86470(13) 0.0242(6) Uani 1 1 d . . .
H4 H 0.5494 0.5188 0.8967 0.029 Uiso 1 1 calc R . .
C5 C 0.4761(2) 0.40063(17) 0.80616(13) 0.0244(6) Uani 1 1 d . . .
H5 H 0.5481 0.3968 0.7972 0.029 Uiso 1 1 calc R . .
C6 C 0.3717(2) 0.33391(16) 0.76092(13) 0.0227(6) Uani 1 1 d . . .
H6 H 0.3735 0.2832 0.7225 0.027 Uiso 1 1 calc R . .
C7 C 0.1570(2) 0.42770(15) 0.94323(12) 0.0175(5) Uani 1 1 d . . .
C8 C 0.1574(2) 0.33575(15) 0.96570(12) 0.0164(5) Uani 1 1 d . . .
C9 C 0.1849(2) 0.33166(17) 1.04496(12) 0.0209(6) Uani 1 1 d . . .
H9 H 0.1869 0.2701 1.0609 0.025 Uiso 1 1 calc R . .
C10 C 0.2092(2) 0.41476(17) 1.10058(13) 0.0224(6) Uani 1 1 d . . .
H10 H 0.2297 0.4102 1.1543 0.027 Uiso 1 1 calc R . .
C11 C 0.2040(2) 0.50461(17) 1.07864(13) 0.0244(6) Uani 1 1 d . . .
H11 H 0.2171 0.5616 1.1166 0.029 Uiso 1 1 calc R . .
C12 C 0.1793(2) 0.51070(16) 1.00038(13) 0.0231(6) Uani 1 1 d . . .
H12 H 0.1776 0.5728 0.9853 0.028 Uiso 1 1 calc R . .
C13 C 0.1197(2) 0.55343(15) 0.82776(12) 0.0179(6) Uani 1 1 d . . .
C14 C 0.0401(2) 0.59866(16) 0.85151(12) 0.0253(6) Uani 1 1 d . . .
H14 H -0.0067 0.5649 0.8769 0.030 Uiso 1 1 calc R . .
C15 C 0.0284(2) 0.69156(17) 0.83875(13) 0.0288(7) Uani 1 1 d . . .
H15 H -0.0252 0.7214 0.8563 0.035 Uiso 1 1 calc R . .
C16 C 0.0935(2) 0.74143(17) 0.80096(12) 0.0280(7) Uani 1 1 d . . .
H16 H 0.0865 0.8060 0.7934 0.034 Uiso 1 1 calc R . .
C17 C 0.1692(2) 0.69665(16) 0.77413(12) 0.0260(6) Uani 1 1 d . . .
H17 H 0.2119 0.7295 0.7461 0.031 Uiso 1 1 calc R . .
C18 C 0.1832(2) 0.60374(16) 0.78790(12) 0.0220(6) Uani 1 1 d . . .
H18 H 0.2367 0.5742 0.7699 0.026 Uiso 1 1 calc R . .
C19 C -0.0892(2) -0.01629(16) 0.66107(12) 0.0205(6) Uani 1 1 d . . .
C20 C -0.1413(2) 0.02670(15) 0.59675(12) 0.0190(6) Uani 1 1 d . . .
C21 C -0.1699(2) -0.02341(16) 0.52104(13) 0.0247(6) Uani 1 1 d . . .
H21 H -0.2030 0.0071 0.4781 0.030 Uiso 1 1 calc R . .
C22 C -0.1512(2) -0.11687(17) 0.50655(13) 0.0293(7) Uani 1 1 d . . .
H22 H -0.1706 -0.1505 0.4544 0.035 Uiso 1 1 calc R . .
C23 C -0.1034(2) -0.16059(17) 0.56977(14) 0.0285(7) Uani 1 1 d . . .
H23 H -0.0923 -0.2256 0.5608 0.034 Uiso 1 1 calc R . .
C24 C -0.0719(2) -0.11080(16) 0.64552(13) 0.0240(6) Uani 1 1 d . . .
H24 H -0.0378 -0.1416 0.6880 0.029 Uiso 1 1 calc R . .
C25 C -0.2811(2) 0.19710(15) 0.71940(12) 0.0181(6) Uani 1 1 d . . .
C26 C -0.2870(2) 0.13213(16) 0.65314(12) 0.0192(6) Uani 1 1 d . . .
C27 C -0.3909(2) 0.05948(17) 0.61261(13) 0.0235(6) Uani 1 1 d . . .
H27 H -0.3929 0.0133 0.5697 0.028 Uiso 1 1 calc R . .
C28 C -0.4905(2) 0.05339(17) 0.63354(13) 0.0273(6) Uani 1 1 d . . .
H28 H -0.5609 0.0041 0.6052 0.033 Uiso 1 1 calc R . .
C29 C -0.4858(2) 0.12070(17) 0.69693(13) 0.0259(6) Uani 1 1 d . . .
H29 H -0.5547 0.1188 0.7110 0.031 Uiso 1 1 calc R . .
C30 C -0.3836(2) 0.18951(17) 0.73918(13) 0.0222(6) Uani 1 1 d . . .
H30 H -0.3820 0.2335 0.7832 0.027 Uiso 1 1 calc R . .
C31 C -0.2075(2) 0.19568(15) 0.53246(11) 0.0169(6) Uani 1 1 d . . .
C32 C -0.1205(2) 0.23005(16) 0.50255(12) 0.0243(6) Uani 1 1 d . . .
H32 H -0.0412 0.2223 0.5264 0.029 Uiso 1 1 calc R . .
C33 C -0.1481(2) 0.27549(16) 0.43835(13) 0.0273(6) Uani 1 1 d . . .
H33 H -0.0884 0.2972 0.4174 0.033 Uiso 1 1 calc R . .
C34 C -0.2619(2) 0.28928(16) 0.40484(13) 0.0252(6) Uani 1 1 d . . .
H34 H -0.2797 0.3233 0.3623 0.030 Uiso 1 1 calc R . .
C35 C -0.3499(2) 0.25405(16) 0.43264(12) 0.0279(7) Uani 1 1 d . . .
H35 H -0.4292 0.2616 0.4081 0.034 Uiso 1 1 calc R . .
C36 C -0.3231(2) 0.20745(16) 0.49659(12) 0.0245(6) Uani 1 1 d . . .
H36 H -0.3840 0.1835 0.5159 0.029 Uiso 1 1 calc R . .
C37 C 0.5811(2) 0.80614(16) 0.80226(12) 0.0179(6) Uani 1 1 d . . .
C38 C 0.6627(2) 0.83624(17) 0.76663(13) 0.0289(7) Uani 1 1 d . . .
H38 H 0.7054 0.9027 0.7790 0.035 Uiso 1 1 calc R . .
C39 C 0.6811(2) 0.76834(19) 0.71285(14) 0.0361(7) Uani 1 1 d . . .
H39 H 0.7359 0.7887 0.6879 0.043 Uiso 1 1 calc R . .
C40 C 0.6202(2) 0.67153(19) 0.69556(13) 0.0314(7) Uani 1 1 d . . .
H40 H 0.6334 0.6254 0.6588 0.038 Uiso 1 1 calc R . .
C41 C 0.5407(2) 0.64145(17) 0.73122(12) 0.0272(6) Uani 1 1 d . . .
H41 H 0.4994 0.5746 0.7194 0.033 Uiso 1 1 calc R . .
C42 C 0.5208(2) 0.70894(16) 0.78455(12) 0.0233(6) Uani 1 1 d . . .
H42 H 0.4654 0.6882 0.8090 0.028 Uiso 1 1 calc R . .
C43 C 0.4978(2) 0.82699(15) 0.93235(11) 0.0164(6) Uani 1 1 d . . .
C44 C 0.5657(2) 0.76827(15) 0.97486(12) 0.0190(6) Uani 1 1 d . . .
H44 H 0.6405 0.7638 0.9703 0.023 Uiso 1 1 calc R . .
C45 C 0.5247(2) 0.71646(15) 1.02359(12) 0.0227(6) Uani 1 1 d . . .
H45 H 0.5722 0.6781 1.0537 0.027 Uiso 1 1 calc R . .
C46 C 0.4139(2) 0.72079(16) 1.02824(12) 0.0232(6) Uani 1 1 d . . .
H46 H 0.3856 0.6849 1.0615 0.028 Uiso 1 1 calc R . .
C47 C 0.3445(2) 0.77671(16) 0.98500(12) 0.0236(6) Uani 1 1 d . . .
H47 H 0.2679 0.7783 0.9877 0.028 Uiso 1 1 calc R . .
C48 C 0.3870(2) 0.83073(15) 0.93754(12) 0.0186(6) Uani 1 1 d . . .
H48 H 0.3401 0.8704 0.9085 0.022 Uiso 1 1 calc R . .
C49 C 0.4398(2) 0.95246(15) 0.81809(12) 0.0164(6) Uani 1 1 d . . .
C50 C 0.3639(2) 0.90922(16) 0.74250(12) 0.0198(6) Uani 1 1 d . . .
H50 H 0.3789 0.8535 0.7158 0.024 Uiso 1 1 calc R . .
C51 C 0.2666(2) 0.94641(16) 0.70559(12) 0.0224(6) Uani 1 1 d . . .
H51 H 0.2142 0.9158 0.6540 0.027 Uiso 1 1 calc R . .
C52 C 0.2454(2) 1.02855(16) 0.74406(13) 0.0229(6) Uani 1 1 d . . .
H52 H 0.1781 1.0540 0.7190 0.027 Uiso 1 1 calc R . .
C53 C 0.3221(2) 1.07315(16) 0.81855(13) 0.0232(6) Uani 1 1 d . . .
H53 H 0.3081 1.1302 0.8442 0.028 Uiso 1 1 calc R . .
C54 C 0.4191(2) 1.03605(15) 0.85647(12) 0.0205(6) Uani 1 1 d . . .
H54 H 0.4712 1.0669 0.9081 0.025 Uiso 1 1 calc R . .
C55 C 0.6880(2) 0.98246(15) 0.92430(12) 0.0165(6) Uani 1 1 d . . .
C56 C 0.7619(2) 0.97555(16) 0.99879(12) 0.0205(6) Uani 1 1 d . . .
H56 H 0.7353 0.9281 1.0255 0.025 Uiso 1 1 calc R . .
C57 C 0.8732(2) 1.03727(17) 1.03362(13) 0.0278(6) Uani 1 1 d . . .
H57 H 0.9234 1.0326 1.0844 0.033 Uiso 1 1 calc R . .
C58 C 0.9122(2) 1.10631(16) 0.99459(14) 0.0280(6) Uani 1 1 d . . .
H58 H 0.9898 1.1479 1.0184 0.034 Uiso 1 1 calc R . .
C59 C 0.8398(2) 1.11522(16) 0.92184(14) 0.0248(6) Uani 1 1 d . . .
H59 H 0.8667 1.1634 0.8958 0.030 Uiso 1 1 calc R . .
C60 C 0.7279(2) 1.05389(16) 0.88676(13) 0.0219(6) Uani 1 1 d . . .
H60 H 0.6775 1.0603 0.8366 0.026 Uiso 1 1 calc R . .
P1 P 0.12265(6) 0.42686(4) 0.83906(3) 0.01895(16) Uani 1 1 d . . .
P2 P -0.15827(6) 0.14920(4) 0.62315(3) 0.01893(16) Uani 1 1 d . . .
P3 P 0.55286(6) 0.89394(4) 0.87009(3) 0.01783(15) Uani 1 1 d . . .
S1 S 0.13254(6) 0.25685(4) 0.70403(3) 0.02230(16) Uani 1 1 d . . .
S2 S 0.13265(6) 0.22466(4) 0.90006(3) 0.02012(15) Uani 1 1 d . . .
S3 S -0.05130(6) 0.04346(4) 0.75955(3) 0.02169(15) Uani 1 1 d . . .
S4 S -0.15163(6) 0.28733(4) 0.77647(3) 0.02237(15) Uani 1 1 d . . .
Ga1 Ga 0.00408(3) 0.217196(18) 0.769281(14) 0.01941(7) Uani 1 1 d . . .
O1 O 0.1508(2) 0.40704(13) 0.54824(10) 0.0482(5) Uani 1 1 d . . .
O2 O 0.46728(19) 0.42761(12) 0.60244(9) 0.0418(5) Uani 1 1 d . . .
O3 O 0.70915(19) 0.49735(14) 0.59919(10) 0.0466(5) Uani 1 1 d . . .
C100 C 0.0818(3) 0.45264(18) 0.58464(14) 0.0452(8) Uani 1 1 d . . .
H10A H 0.0965 0.4365 0.6369 0.068 Uiso 1 1 calc R . .
H10B H -0.0033 0.4290 0.5528 0.068 Uiso 1 1 calc R . .
H10C H 0.1044 0.5240 0.5895 0.068 Uiso 1 1 calc R . .
C101 C 0.2744(3) 0.44776(19) 0.58735(15) 0.0417(8) Uani 1 1 d . . .
H10D H 0.2949 0.4526 0.6446 0.050 Uiso 1 1 calc R . .
H10E H 0.2945 0.5147 0.5770 0.050 Uiso 1 1 calc R . .
C102 C 0.5417(3) 0.3700(2) 0.58288(16) 0.0555(10) Uani 1 1 d . . .
H10F H 0.5282 0.3638 0.5263 0.067 Uiso 1 1 calc R . .
H10G H 0.5214 0.3033 0.5937 0.067 Uiso 1 1 calc R . .
C103 C 0.3447(3) 0.38464(19) 0.55924(15) 0.0454(8) Uani 1 1 d . . .
H10H H 0.3238 0.3171 0.5682 0.054 Uiso 1 1 calc R . .
H10I H 0.3275 0.3818 0.5024 0.054 Uiso 1 1 calc R . .
C104 C 0.6697(3) 0.4160(2) 0.62948(16) 0.0519(9) Uani 1 1 d . . .
H10J H 0.6792 0.4378 0.6849 0.062 Uiso 1 1 calc R . .
H10K H 0.7190 0.3672 0.6277 0.062 Uiso 1 1 calc R . .
C105 C 0.8326(3) 0.5379(3) 0.63749(18) 0.0758(11) Uani 1 1 d . . .
H10L H 0.8488 0.5641 0.6927 0.114 Uiso 1 1 calc R . .
H10M H 0.8576 0.5909 0.6124 0.114 Uiso 1 1 calc R . .
H10N H 0.8773 0.4868 0.6339 0.114 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 C6 118.0(2) . . ?
C2 C1 S1 123.83(19) . . ?
C6 C1 S1 118.05(17) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 P1 121.58(17) . . ?
C1 C2 P1 119.32(19) . . ?
C4 C3 C2 122.6(2) . . ?
C5 C4 C3 118.1(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C1 121.6(2) . . ?
C12 C7 C8 118.92(19) . . ?
C12 C7 P1 125.29(16) . . ?
C8 C7 P1 115.77(16) . . ?
C9 C8 C7 118.54(19) . . ?
C9 C8 S2 117.43(16) . . ?
C7 C8 S2 123.94(15) . . ?
C10 C9 C8 121.5(2) . . ?
C11 C10 C9 120.3(2) . . ?
C10 C11 C12 119.1(2) . . ?
C11 C12 C7 121.5(2) . . ?
C14 C13 C18 117.68(19) . . ?
C14 C13 P1 119.07(17) . . ?
C18 C13 P1 122.80(16) . . ?
C15 C14 C13 121.0(2) . . ?
C14 C15 C16 120.8(2) . . ?
C15 C16 C17 119.2(2) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C13 120.8(2) . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 S3 119.72(16) . . ?
C20 C19 S3 122.44(17) . . ?
C21 C20 C19 120.11(19) . . ?
C21 C20 P2 125.55(16) . . ?
C19 C20 P2 114.28(16) . . ?
C22 C21 C20 121.4(2) . . ?
C23 C22 C21 118.6(2) . . ?
C22 C23 C24 120.7(2) . . ?
C19 C24 C23 121.4(2) . . ?
C26 C25 C30 117.8(2) . . ?
C26 C25 S4 122.62(19) . . ?
C30 C25 S4 119.60(18) . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 P2 117.45(19) . . ?
C27 C26 P2 123.01(18) . . ?
C28 C27 C26 121.4(2) . . ?
C29 C28 C27 118.7(2) . . ?
C30 C29 C28 120.8(2) . . ?
C29 C30 C25 121.7(2) . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 P2 116.99(18) . . ?
C36 C31 P2 123.90(18) . . ?
C31 C32 C33 120.7(2) . . ?
C34 C33 C32 120.0(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C36 120.0(2) . . ?
C31 C36 C35 120.3(2) . . ?
C42 C37 C38 119.7(2) . . ?
C42 C37 P3 120.20(18) . . ?
C38 C37 P3 120.14(18) . . ?
C39 C38 C37 119.5(2) . . ?
C40 C39 C38 120.3(2) . . ?
C41 C40 C39 120.3(2) . . ?
C40 C41 C42 119.9(2) . . ?
C41 C42 C37 120.4(2) . . ?
C44 C43 C48 119.5(2) . . ?
C44 C43 P3 119.52(18) . . ?
C48 C43 P3 120.98(16) . . ?
C45 C44 C43 120.2(2) . . ?
C44 C45 C46 119.7(2) . . ?
C47 C46 C45 120.6(2) . . ?
C46 C47 C48 119.7(2) . . ?
C47 C48 C43 120.2(2) . . ?
C50 C49 C54 119.6(2) . . ?
C50 C49 P3 119.97(16) . . ?
C54 C49 P3 120.09(17) . . ?
C51 C50 C49 120.5(2) . . ?
C50 C51 C52 119.8(2) . . ?
C53 C52 C51 119.9(2) . . ?
C52 C53 C54 120.8(2) . . ?
C53 C54 C49 119.3(2) . . ?
C60 C55 C56 119.0(2) . . ?
C60 C55 P3 118.16(18) . . ?
C56 C55 P3 122.32(17) . . ?
C57 C56 C55 120.1(2) . . ?
C56 C57 C58 119.9(2) . . ?
C59 C58 C57 120.7(3) . . ?
C58 C59 C60 119.7(2) . . ?
C55 C60 C59 120.5(2) . . ?
C2 P1 C13 102.49(10) . . ?
C2 P1 C7 101.38(10) . . ?
C13 P1 C7 105.44(9) . . ?
C20 P2 C26 104.41(11) . . ?
C20 P2 C31 106.60(10) . . ?
C26 P2 C31 104.63(10) . . ?
C20 P2 Ga1 104.92(8) . . ?
C26 P2 Ga1 95.41(8) . . ?
C31 P2 Ga1 136.66(8) . . ?
C55 P3 C43 111.80(10) . . ?
C55 P3 C49 110.44(11) . . ?
C43 P3 C49 108.23(11) . . ?
C55 P3 C37 109.11(11) . . ?
C43 P3 C37 107.15(10) . . ?
C49 P3 C37 110.05(10) . . ?
C1 S1 Ga1 108.53(8) . . ?
C8 S2 Ga1 115.12(7) . . ?
C19 S3 Ga1 109.52(7) . . ?
C25 S4 Ga1 104.24(8) . . ?
S1 Ga1 S4 128.65(3) . . ?
S1 Ga1 S2 104.10(4) . . ?
S4 Ga1 S2 107.25(3) . . ?
S1 Ga1 S3 111.41(2) . . ?
S4 Ga1 S3 109.70(3) . . ?
S2 Ga1 S3 87.32(2) . . ?
S1 Ga1 P2 83.55(3) . . ?
S4 Ga1 P2 78.79(3) . . ?
S2 Ga1 P2 162.15(2) . . ?
S3 Ga1 P2 74.85(2) . . ?
C101 O1 C100 111.2(2) . . ?
C102 O2 C103 111.2(2) . . ?
C104 O3 C105 111.9(2) . . ?
O1 C101 C103 109.7(2) . . ?
O2 C102 C104 110.2(2) . . ?
O2 C103 C101 106.9(2) . . ?
O3 C104 C102 110.2(2) . . ?
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 1.407(3) . ?
C1 C6 1.398(3) . ?
C1 S1 1.760(2) . ?
C2 C3 1.390(3) . ?
C2 P1 1.816(2) . ?
C3 C4 1.378(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.377(3) . ?
C7 C12 1.396(3) . ?
C7 C8 1.406(3) . ?
C7 P1 1.820(2) . ?
C8 C9 1.396(3) . ?
C8 S2 1.770(2) . ?
C9 C10 1.376(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.387(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.395(3) . ?
C13 P1 1.824(2) . ?
C14 C15 1.379(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.390(3) . ?
C19 C24 1.392(3) . ?
C19 C20 1.407(3) . ?
C19 S3 1.775(2) . ?
C20 C21 1.385(3) . ?
C20 P2 1.798(2) . ?
C21 C22 1.382(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.378(3) . ?
C25 C26 1.406(3) . ?
C25 C30 1.397(3) . ?
C25 S4 1.761(3) . ?
C26 C27 1.398(3) . ?
C26 P2 1.809(2) . ?
C27 C28 1.376(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.363(3) . ?
C31 C32 1.387(3) . ?
C31 C36 1.390(3) . ?
C31 P2 1.820(2) . ?
C32 C33 1.383(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.389(3) . ?
C37 C42 1.381(3) . ?
C37 C38 1.393(3) . ?
C37 P3 1.802(2) . ?
C38 C39 1.389(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.373(3) . ?
C41 C42 1.389(3) . ?
C43 C44 1.394(3) . ?
C43 C48 1.389(3) . ?
C43 P3 1.788(2) . ?
C44 C45 1.382(3) . ?
C45 C46 1.386(3) . ?
C46 C47 1.380(3) . ?
C47 C48 1.389(3) . ?
C49 C50 1.384(3) . ?
C49 C54 1.400(3) . ?
C49 P3 1.788(2) . ?
C50 C51 1.380(3) . ?
C51 C52 1.387(3) . ?
C52 C53 1.376(3) . ?
C53 C54 1.381(3) . ?
C55 C60 1.395(3) . ?
C55 C56 1.396(3) . ?
C55 P3 1.780(2) . ?
C56 C57 1.375(3) . ?
C57 C58 1.385(3) . ?
C58 C59 1.374(3) . ?
C59 C60 1.378(3) . ?
P2 Ga1 2.6992(9) . ?
S1 Ga1 2.2970(9) . ?
S2 Ga1 2.3784(8) . ?
S3 Ga1 2.3918(10) . ?
S4 Ga1 2.3095(10) . ?
O1 C101 1.414(3) . ?
O1 C100 1.416(3) . ?
O2 C102 1.413(3) . ?
O2 C103 1.419(3) . ?
O3 C104 1.412(3) . ?
O3 C105 1.410(4) . ?
C101 C103 1.490(3) . ?
C102 C104 1.490(4) . ?
