#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515034.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_1515034
loop_
_publ_author_name
'Xiong, Wei-Wei'
'Li, Jian-Rong'
'Hu, Bing'
'Tan, Bin'
'Li, Ren-Fu'
'Huang, Xiao-Ying'
_publ_section_title
;
 Largest discrete supertetrahedral clusters synthesized in ionic liquids
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1200
_journal_paper_doi               10.1039/c2sc00824f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'Cu5 Ga30 S56, C90 H186 N23'
_chemical_formula_sum            'C90 H186 Cu5 Ga30 N23 S56'
_chemical_formula_weight         5795.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   23.018(3)
_cell_length_b                   23.018(3)
_cell_length_c                   42.321(7)
_cell_measurement_reflns_used    48648
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4160
_cell_measurement_theta_min      2.8699
_cell_volume                     19419(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            150629
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    5.259
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'Light green'
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             11432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         14865
_refine_ls_number_restraints     554
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0797
_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)+(0.0280P)²+170.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                12988
_reflns_number_total             14865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00824f.txt
_cod_data_source_block           compound-2-WX7-48B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        19418(5)
_cod_database_code               1515034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
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 0.3333 0.6667 0.62837(3) 0.0654(4) Uani 1 3 d S . .
Ga2 Ga 0.30653(4) 0.56099(4) 0.561759(18) 0.05208(19) Uani 1 1 d . . .
Ga3 Ga 0.28249(4) 0.46016(4) 0.490703(17) 0.04646(17) Uani 1 1 d . A .
Ga4 Ga 0.41092(4) 0.64016(4) 0.490545(17) 0.04411(17) Uani 0.67 1 d P A 1
Cu4 Cu 0.41092(4) 0.64016(4) 0.490545(17) 0.04411(17) Uani 0.33 1 d P A 2
Ga5 Ga 0.20445(4) 0.48562(4) 0.418988(18) 0.04375(17) Uani 0.67 1 d P . 1
Cu5 Cu 0.20445(4) 0.48562(4) 0.418988(18) 0.04375(17) Uani 0.33 1 d P . 2
Ga6 Ga 0.25766(4) 0.35720(4) 0.419954(19) 0.05226(19) Uani 1 1 d . A .
Ga7 Ga 0.38659(4) 0.53807(4) 0.419509(18) 0.04605(18) Uani 0.67 1 d P A 1
Cu7 Cu 0.38659(4) 0.53807(4) 0.419509(18) 0.04605(18) Uani 0.33 1 d P A 2
Ga8 Ga 0.17886(4) 0.38339(4) 0.34674(2) 0.05273(19) Uani 1 1 d . A .
Ga9 Ga 0.23613(5) 0.26522(4) 0.34905(2) 0.0635(2) Uani 1 1 d . A .
Ga10 Ga 0.30825(4) 0.56385(4) 0.347280(18) 0.04431(17) Uani 0.67 1 d P . 1
Cu10 Cu 0.30825(4) 0.56385(4) 0.347280(18) 0.04431(17) Uani 0.33 1 d P . 2
Ga11 Ga 0.36312(4) 0.43693(4) 0.347341(19) 0.0524(2) Uani 1 1 d . A .
Ga12 Ga 0.48947(4) 0.61658(4) 0.347718(17) 0.04589(17) Uani 1 1 d . A .
Cu1 Cu 0.3333 0.6667 0.41904(3) 0.0404(3) Uani 1 3 d S . .
S1 S 0.3333 0.6667 0.68303(10) 0.118(2) Uani 1 3 d S . .
S2 S 0.30597(12) 0.55980(11) 0.61506(5) 0.0682(5) Uani 1 1 d . . .
S3 S 0.28028(10) 0.45770(9) 0.54424(4) 0.0540(4) Uani 1 1 d . . .
S4 S 0.41423(9) 0.63937(9) 0.54505(4) 0.0478(4) Uani 1 1 d . . .
S5 S 0.20047(8) 0.48313(8) 0.47322(4) 0.0435(3) Uani 1 1 d . . .
S6 S 0.3333 0.6667 0.47297(6) 0.0398(5) Uani 1 3 d S . .
S7 S 0.25549(10) 0.35648(9) 0.47335(4) 0.0538(4) Uani 1 1 d . . .
S8 S 0.38953(8) 0.53663(8) 0.47371(4) 0.0449(4) Uani 1 1 d . . .
S9 S 0.17545(9) 0.37964(8) 0.40178(4) 0.0502(4) Uani 1 1 d . . .
S10 S 0.30819(8) 0.56294(7) 0.40115(4) 0.0400(3) Uani 1 1 d . . .
S11 S 0.23253(12) 0.25486(9) 0.40268(5) 0.0672(5) Uani 1 1 d . . .
S12 S 0.36451(9) 0.43416(8) 0.40212(4) 0.0494(4) Uani 1 1 d . . .
S13 S 0.49276(8) 0.61504(8) 0.40244(4) 0.0453(3) Uani 1 1 d . . .
S14 S 0.10066(9) 0.40782(9) 0.32928(5) 0.0564(4) Uani 1 1 d . . .
S15 S 0.15358(11) 0.28165(9) 0.32849(5) 0.0639(5) Uani 1 1 d . . .
S16 S 0.21297(16) 0.16153(12) 0.33025(8) 0.0990(9) Uani 1 1 d . . .
S17 S 0.28368(9) 0.46120(8) 0.32698(4) 0.0499(4) Uani 1 1 d . . .
S18 S 0.34038(11) 0.33583(10) 0.32899(5) 0.0632(5) Uani 1 1 d . . .
S19 S 0.41106(8) 0.64163(8) 0.32735(4) 0.0451(3) Uani 1 1 d . . .
S20 S 0.46594(10) 0.51439(9) 0.32948(5) 0.0551(4) Uani 1 1 d . . .
N1 N 0.3762(9) 0.3371(9) 0.5152(4) 0.153(6) Uiso 0.50 1 d PDU B 1
N2 N 0.3143(8) 0.2354(8) 0.5004(4) 0.149(6) Uiso 0.50 1 d PDU B 1
C1 C 0.3371(12) 0.2991(11) 0.5417(4) 0.167(7) Uiso 0.50 1 d PDU B 1
C2 C 0.3011(11) 0.2367(10) 0.5319(5) 0.145(6) Uiso 0.50 1 d PDU B 1
C3 C 0.3604(11) 0.2978(9) 0.4916(4) 0.152(6) Uiso 0.50 1 d PDU B 1
C4 C 0.4238(13) 0.4090(10) 0.5204(6) 0.136(7) Uiso 0.50 1 d PDU B 1
C6 C 0.2796(11) 0.1764(11) 0.4809(6) 0.162(7) Uiso 0.50 1 d PDU B 1
C5 C 0.3884(14) 0.3100(13) 0.4586(5) 0.142(8) Uiso 0.50 1 d PDU B 1
C7 C 0.2051(11) 0.1538(15) 0.4771(7) 0.172(8) Uiso 0.50 1 d PDU B 1
C8 C 0.1772(15) 0.1057(18) 0.4498(8) 0.198(9) Uiso 0.50 1 d PDU B 1
C9 C 0.110(2) 0.094(3) 0.4392(13) 0.31(2) Uiso 0.50 1 d PDU B 1
N3 N 0.105(2) 0.5161(19) 0.2500 0.193(8) Uiso 0.33 2 d SPDU C 1
N4 N 0.069(2) 0.4092(18) 0.2500 0.195(7) Uiso 0.33 2 d SPDU C 1
C11 C 0.036(2) 0.484(3) 0.2500 0.198(8) Uiso 0.33 2 d SPDU C 1
C12 C 0.0133(19) 0.419(2) 0.2500 0.195(8) Uiso 0.33 2 d SPDU C 1
C13 C 0.1232(19) 0.4697(18) 0.2500 0.195(7) Uiso 0.33 2 d SPDU C 1
C14 C 0.146(3) 0.5886(19) 0.2500 0.203(11) Uiso 0.33 2 d SPDU C 1
C15 C 0.192(2) 0.482(3) 0.2500 0.185(10) Uiso 0.33 2 d SPDU C 1
C16 C 0.061(2) 0.3444(18) 0.2500 0.199(8) Uiso 0.33 2 d SPDU C 1
C17 C 0.116(2) 0.329(2) 0.2500 0.197(8) Uiso 0.33 2 d SPDU C 1
C18 C 0.083(3) 0.252(3) 0.2500 0.204(10) Uiso 0.33 2 d SPDU C 1
C19 C 0.007(3) 0.223(3) 0.2500 0.202(14) Uiso 0.33 2 d SPDU C 1
N1B N 0.4177(10) 0.3870(11) 0.4992(5) 0.188(6) Uiso 0.50 1 d PDU D 2
N2B N 0.4246(10) 0.4389(10) 0.5433(5) 0.196(7) Uiso 0.50 1 d PDU D 2
C1B C 0.4656(12) 0.4551(12) 0.4957(6) 0.205(7) Uiso 0.50 1 d PDU . 2
C2B C 0.4694(13) 0.4854(10) 0.5236(7) 0.207(8) Uiso 0.50 1 d PDU . 2
C3B C 0.3934(13) 0.3789(10) 0.5283(5) 0.173(6) Uiso 0.50 1 d PDU D 2
C4B C 0.4040(16) 0.3442(15) 0.4722(6) 0.183(9) Uiso 0.50 1 d PDU D 2
C5B C 0.3448(15) 0.3194(12) 0.5463(7) 0.157(9) Uiso 0.50 1 d PDU D 2
C6B C 0.4101(15) 0.4503(13) 0.5759(6) 0.205(7) Uiso 0.50 1 d PDU D 2
C7B C 0.4517(17) 0.5198(13) 0.5873(6) 0.178(8) Uiso 0.50 1 d PDU D 2
C8B C 0.4454(17) 0.5354(13) 0.6205(6) 0.179(10) Uiso 0.50 1 d PDU D 2
C9B C 0.4871(16) 0.6111(13) 0.6258(7) 0.151(11) Uiso 0.50 1 d PDU D 2
N3B N 0.2875(19) 0.278(2) 0.2500 0.181(10) Uiso 0.33 2 d SPDU E 2
N4B N 0.239(2) 0.3382(18) 0.2500 0.190(9) Uiso 0.33 2 d SPDU E 2
C11B C 0.3368(18) 0.345(2) 0.2500 0.189(11) Uiso 0.33 2 d SPDU E 2
C12B C 0.306(2) 0.3809(18) 0.2500 0.185(9) Uiso 0.33 2 d SPDU E 2
C13B C 0.2288(18) 0.2748(17) 0.2500 0.185(10) Uiso 0.33 2 d SPDU E 2
C14B C 0.303(3) 0.224(3) 0.2500 0.190(16) Uiso 0.33 2 d SPDU E 2
C15B C 0.164(2) 0.214(2) 0.2500 0.203(13) Uiso 0.33 2 d SPDU E 2
C16B C 0.187(2) 0.356(2) 0.2500 0.194(8) Uiso 0.33 2 d SPDU E 2
C17B C 0.205(2) 0.428(2) 0.2500 0.198(8) Uiso 0.33 2 d SPDU E 2
C18B C 0.278(2) 0.478(2) 0.2500 0.200(8) Uiso 0.33 2 d SPDU E 2
C19B C 0.292(3) 0.550(2) 0.2500 0.195(12) Uiso 0.33 2 d SPDU E 2
N5 N 0.3846(18) 0.1745(19) 0.3477(10) 0.224(13) Uiso 0.25 1 d PDU F 2
N6 N 0.3060(18) 0.086(2) 0.3715(10) 0.218(12) Uiso 0.25 1 d PDU F 2
C21 C 0.376(2) 0.194(2) 0.3775(11) 0.210(13) Uiso 0.25 1 d PDU F 2
C22 C 0.328(3) 0.139(2) 0.3919(10) 0.219(13) Uiso 0.25 1 d PDU F 2
C23 C 0.343(2) 0.1087(19) 0.3452(9) 0.222(13) Uiso 0.25 1 d PDU F 2
C24 C 0.432(3) 0.218(2) 0.3240(13) 0.205(17) Uiso 0.25 1 d PDU F 2
C25 C 0.334(3) 0.069(3) 0.3167(12) 0.244(17) Uiso 0.25 1 d PDU F 2
C26 C 0.253(2) 0.018(2) 0.3775(14) 0.211(12) Uiso 0.25 1 d PDU F 2
C27 C 0.197(2) 0.011(3) 0.3975(14) 0.216(12) Uiso 0.25 1 d PDU F 2
C28 C 0.134(2) -0.055(2) 0.3941(17) 0.194(14) Uiso 0.25 1 d PDU F 2
C29 C 0.078(3) -0.047(4) 0.379(2) 0.22(2) Uiso 0.25 1 d PDU F 2
N3C N 0.2612(7) 0.6256(13) 0.2500 0.198(8) Uiso 0.33 2 d SPDU G 3
N4C N 0.1605(10) 0.5377(15) 0.2500 0.197(8) Uiso 0.33 2 d SPDU G 3
C11C C 0.2161(10) 0.6480(16) 0.2500 0.196(9) Uiso 0.33 2 d SPDU . 3
C12C C 0.1542(10) 0.5939(19) 0.2500 0.199(8) Uiso 0.33 2 d SPDU G 3
C13C C 0.2268(10) 0.5588(12) 0.2500 0.197(8) Uiso 0.33 2 d SPDU G 3
C14C C 0.3333 0.6667 0.2500 0.201(9) Uiso 1 6 d SDU . 3
C15C C 0.254(2) 0.5140(19) 0.2500 0.196(8) Uiso 0.33 2 d SPDU G 3
C16C C 0.1087(13) 0.4689(16) 0.2500 0.194(7) Uiso 0.33 2 d SPDU G 3
C17C C 0.0375(13) 0.452(2) 0.2500 0.196(8) Uiso 0.33 2 d SPDU G 3
C18C C -0.0079(18) 0.376(2) 0.2500 0.196(9) Uiso 0.33 2 d SPDU G 3
C19C C 0.036(4) 0.344(3) 0.2500 0.210(11) Uiso 0.33 2 d SPDU G 3
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'
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'
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'
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
S2 Ga1 S2 114.13(5) 5_565 3_665
S2 Ga1 S2 114.13(5) 5_565 .
S2 Ga1 S2 114.13(5) 3_665 .
S2 Ga1 S1 104.28(6) 5_565 .
S2 Ga1 S1 104.28(6) 3_665 .
S2 Ga1 S1 104.28(6) . .
S2 Ga2 S3 108.52(8) . .
S2 Ga2 S4 107.87(8) . 5_565
S3 Ga2 S4 109.46(7) . 5_565
S2 Ga2 S4 108.08(8) . .
S3 Ga2 S4 109.60(7) . .
S4 Ga2 S4 113.19(8) 5_565 .
S3 Ga3 S7 107.86(7) . .
S3 Ga3 S8 109.39(7) . .
S7 Ga3 S8 109.12(7) . .
S3 Ga3 S5 108.28(7) . .
S7 Ga3 S5 108.09(7) . .
S8 Ga3 S5 113.94(6) . .
S6 Ga4 S8 112.75(6) . .
S6 Ga4 S5 111.00(6) . 3_665
S8 Ga4 S5 107.28(6) . 3_665
S6 Ga4 S4 111.17(8) . .
S8 Ga4 S4 107.05(7) . .
S5 Ga4 S4 107.32(7) 3_665 .
S10 Ga5 S13 112.67(6) . 5_565
S10 Ga5 S5 111.34(6) . .
S13 Ga5 S5 106.48(7) 5_565 .
S10 Ga5 S9 111.01(7) . .
S13 Ga5 S9 107.44(7) 5_565 .
S5 Ga5 S9 107.63(7) . .
S11 Ga6 S7 108.92(8) . .
S11 Ga6 S12 108.23(8) . .
S7 Ga6 S12 109.97(7) . .
S11 Ga6 S9 108.26(8) . .
S7 Ga6 S9 108.32(7) . .
S12 Ga6 S9 113.05(7) . .
S10 Ga7 S8 112.09(6) . .
S10 Ga7 S13 111.58(6) . .
S8 Ga7 S13 107.27(7) . .
S10 Ga7 S12 111.08(7) . .
S8 Ga7 S12 107.28(7) . .
S13 Ga7 S12 107.28(7) . .
S15 Ga8 S14 108.85(8) . .
S15 Ga8 S17 107.90(8) . .
S14 Ga8 S17 109.84(8) . .
S15 Ga8 S9 108.56(8) . .
S14 Ga8 S9 108.63(8) . .
S17 Ga8 S9 112.99(7) . .
S11 Ga9 S18 114.50(9) . .
S11 Ga9 S15 113.99(9) . .
S18 Ga9 S15 113.88(9) . .
S11 Ga9 S16 104.91(10) . .
S18 Ga9 S16 102.98(10) . .
S15 Ga9 S16 104.96(10) . .
S10 Ga10 S19 111.87(6) . 5_565
S10 Ga10 S19 111.71(6) . .
S19 Ga10 S19 107.29(9) 5_565 .
S10 Ga10 S17 111.40(7) . .
S19 Ga10 S17 107.35(7) 5_565 .
S19 Ga10 S17 106.94(7) . .
S18 Ga11 S20 108.04(8) . .
S18 Ga11 S12 108.39(8) . .
S20 Ga11 S12 109.37(7) . .
S18 Ga11 S17 108.40(8) . .
S20 Ga11 S17 108.93(7) . .
S12 Ga11 S17 113.57(7) . .
S14 Ga12 S20 107.57(7) 3_665 .
S14 Ga12 S13 109.07(7) 3_665 .
S20 Ga12 S13 108.46(7) . .
S14 Ga12 S19 108.66(7) 3_665 .
S20 Ga12 S19 108.63(7) . .
S13 Ga12 S19 114.26(6) . .
S6 Cu1 S10 109.34(5) . 5_565
S6 Cu1 S10 109.34(5) . 3_665
S10 Cu1 S10 109.60(5) 5_565 3_665
S6 Cu1 S10 109.34(5) . .
S10 Cu1 S10 109.60(5) 5_565 .
S10 Cu1 S10 109.60(5) 3_665 .
Ga2 S2 Ga1 103.69(9) . .
Ga2 S3 Ga3 108.07(7) . .
Ga4 S4 Ga2 106.71(7) . 3_665
Ga4 S4 Ga2 106.43(7) . .
Ga2 S4 Ga2 109.17(8) 3_665 .
Ga5 S5 Cu4 107.75(7) . 5_565
Ga5 S5 Ga4 107.75(7) . 5_565
Cu4 S5 Ga4 0.00(5) 5_565 5_565
Ga5 S5 Ga3 107.30(7) . .
Cu4 S5 Ga3 107.68(7) 5_565 .
Ga4 S5 Ga3 107.68(7) 5_565 .
Cu4 S6 Ga4 0.00(5) 3_665 3_665
Cu4 S6 Cu4 109.91(6) 3_665 5_565
Ga4 S6 Cu4 109.91(6) 3_665 5_565
Cu4 S6 Ga4 109.91(6) 3_665 5_565
Ga4 S6 Ga4 109.91(6) 3_665 5_565
Cu4 S6 Ga4 0.00(6) 5_565 5_565
Cu4 S6 Ga4 109.91(6) 3_665 .
Ga4 S6 Ga4 109.91(6) 3_665 .
Cu4 S6 Ga4 109.91(6) 5_565 .
Ga4 S6 Ga4 109.91(6) 5_565 .
Cu4 S6 Cu1 109.02(6) 3_665 .
Ga4 S6 Cu1 109.02(6) 3_665 .
Cu4 S6 Cu1 109.02(6) 5_565 .
Ga4 S6 Cu1 109.02(6) 5_565 .
Ga4 S6 Cu1 109.02(6) . .
Ga6 S7 Ga3 108.84(7) . .
Ga4 S8 Ga7 106.74(7) . .
Ga4 S8 Ga3 106.73(7) . .
Ga7 S8 Ga3 107.09(7) . .
Ga5 S9 Ga6 107.07(7) . .
Ga5 S9 Ga8 106.88(7) . .
Ga6 S9 Ga8 108.80(8) . .
Ga5 S10 Ga10 109.52(7) . .
Ga5 S10 Ga7 110.01(7) . .
Ga10 S10 Ga7 110.20(7) . .
Ga5 S10 Cu1 108.99(7) . .
Ga10 S10 Cu1 108.84(7) . .
Ga7 S10 Cu1 109.26(7) . .
Ga6 S11 Ga9 103.73(8) . .
Ga7 S12 Ga11 106.84(7) . .
Ga7 S12 Ga6 106.72(7) . .
Ga11 S12 Ga6 108.77(8) . .
Cu5 S13 Ga5 0.00(5) 3_665 3_665
Cu5 S13 Ga7 107.45(7) 3_665 .
Ga5 S13 Ga7 107.45(7) 3_665 .
Cu5 S13 Ga12 106.32(7) 3_665 .
Ga5 S13 Ga12 106.32(7) 3_665 .
Ga7 S13 Ga12 107.15(7) . .
Ga8 S14 Ga12 108.36(7) . 5_565
Ga8 S15 Ga9 103.76(8) . .
Ga10 S17 Ga8 106.50(7) . .
Ga10 S17 Ga11 106.78(7) . .
Ga8 S17 Ga11 108.60(8) . .
Ga11 S18 Ga9 103.04(8) . .
Cu10 S19 Ga10 0.00(5) 3_665 3_665
Cu10 S19 Ga10 107.36(7) 3_665 .
Ga10 S19 Ga10 107.36(7) 3_665 .
Cu10 S19 Ga12 107.07(7) 3_665 .
Ga10 S19 Ga12 107.07(7) 3_665 .
Ga10 S19 Ga12 107.23(7) . .
Ga11 S20 Ga12 108.44(8) . .
C3 N1 C1 108.2(10) . .
C3 N1 C4 134.6(14) . .
C1 N1 C4 117.2(13) . .
C3 N2 C2 108.1(10) . .
C3 N2 C6 128.2(14) . .
C2 N2 C6 123.6(14) . .
C2 C1 N1 106.3(11) . .
C1 C2 N2 107.8(11) . .
N1 C3 N2 109.5(10) . .
N1 C3 C5 130.8(14) . .
N2 C3 C5 119.5(13) . .
N2 C6 C7 112.2(14) . .
C8 C7 C6 108.9(17) . .
C7 C8 C9 112.5(19) . .
C13 N3 C11 108.1(10) . .
C13 N3 C14 129.1(17) . .
C11 N3 C14 122.7(17) . .
C13 N4 C12 106.8(10) . .
C13 N4 C16 131.7(16) . .
C12 N4 C16 121.5(16) . .
C12 C11 N3 107.9(11) . .
C11 C12 N4 108.0(11) . .
N4 C13 N3 109.2(11) . .
N4 C13 C15 124.7(16) . .
N3 C13 C15 126.1(16) . .
N4 C16 C17 125(2) . .
C16 C17 C18 107.2(17) . .
C19 C18 C17 106.2(17) . .
C3B N1B C1B 107.2(10) . .
C3B N1B C4B 135.1(15) . .
C1B N1B C4B 117.6(15) . .
C2B N2B C3B 109.1(10) . .
C2B N2B C6B 126.3(13) . .
C3B N2B C6B 124.7(13) . .
C2B C1B N1B 107.2(11) . .
C2B C1B C2B 102(2) . 7_666
N1B C1B C2B 149(2) . 7_666
C2B C1B C1B 57.9(18) . 7_666
N1B C1B C1B 162(2) . 7_666
C2B C1B C1B 44.0(11) 7_666 7_666
N2B C2B C1B 107.8(11) . .
N2B C2B C1B 170(3) . 7_666
C1B C2B C1B 78(2) . 7_666
N1B C3B N2B 108.7(10) . .
N1B C3B C5B 132.8(14) . .
N2B C3B C5B 118.4(13) . .
N2B C6B C7B 114.8(16) . .
C8B C7B C6B 119.2(19) . .
C7B C8B C9B 109.7(17) . .
C13B N3B C11B 107.5(10) . .
C13B N3B C14B 129.6(17) . .
C11B N3B C14B 122.9(17) . .
C13B N4B C12B 106.9(10) . .
C13B N4B C16B 126.3(16) . .
C12B N4B C16B 126.8(16) . .
C12B C11B N3B 107.7(11) . .
C11B C12B N4B 108.6(11) . .
N3B C13B N4B 109.3(10) . .
N3B C13B C15B 125.8(16) . .
N4B C13B C15B 125.0(16) . .
N4B C16B C17B 121.1(17) . .
C16B C17B C18B 115.7(18) . .
C17B C18B C19B 113(2) . .
C23 N5 C21 107.6(10) . .
C23 N5 C24 126.3(17) . .
C21 N5 C24 126.1(17) . .
C23 N6 C22 107.3(10) . .
C23 N6 C26 126.5(16) . .
C22 N6 C26 126.2(16) . .
C22 C21 N5 107.2(11) . .
C21 C22 N6 108.4(11) . .
N5 C23 N6 109.4(11) . .
N5 C23 C25 124.9(16) . .
N6 C23 C25 125.4(16) . .
N6 C26 C27 116(2) . .
C28 C27 C26 114(2) . .
C27 C28 C29 112(2) . .
C13C N3C C11C 108.0(10) . .
C13C N3C C14C 125.6(16) . .
C11C N3C C14C 126.4(16) . .
C13C N4C C12C 107.1(10) . .
C13C N4C C16C 124.4(16) . .
C12C N4C C16C 128.5(16) . .
C12C C11C N3C 107.5(11) . .
C12C C11C C15C 139.9(16) . 8_566
N3C C11C C15C 112.6(17) . 8_566
C11C C12C N4C 108.3(11) . .
N3C C13C N4C 109.1(10) . .
N3C C13C C15C 126.9(16) . .
N4C C13C C15C 124.0(16) . .
N3C C14C N3C 120.000(5) 8_566 .
N3C C14C N3C 120.000(18) 8_566 3_665
N3C C14C N3C 120.000(14) . 3_665
C13C C15C C11C 109(2) . 3_665
N4C C16C C17C 119(2) . .
C16C C17C C18C 109.2(18) . .
C19C C18C C17C 108.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 S2 2.284(2) 5_565
Ga1 S2 2.284(2) 3_665
Ga1 S2 2.284(2) .
Ga1 S1 2.313(5) .
Ga2 S2 2.256(2) .
Ga2 S3 2.265(2) .
Ga2 S4 2.3245(19) 5_565
Ga2 S4 2.3298(19) .
Ga3 S3 2.2663(19) .
Ga3 S7 2.2665(19) .
Ga3 S8 2.3128(18) .
Ga3 S5 2.3215(18) .
Ga4 S6 2.2814(11) .
Ga4 S8 2.2925(18) .
Ga4 S5 2.3040(18) 3_665
Ga4 S4 2.3083(18) .
Ga5 S10 2.2779(17) .
Ga5 S13 2.2927(18) 5_565
Ga5 S5 2.2966(18) .
Ga5 S9 2.3017(18) .
Ga6 S11 2.248(2) .
Ga6 S7 2.260(2) .
Ga6 S12 2.324(2) .
Ga6 S9 2.3276(19) .
Ga7 S10 2.2852(17) .
Ga7 S8 2.2956(19) .
Ga7 S13 2.3029(19) .
Ga7 S12 2.3033(18) .
Ga8 S15 2.2485(19) .
Ga8 S14 2.261(2) .
Ga8 S17 2.325(2) .
Ga8 S9 2.331(2) .
Ga9 S11 2.279(2) .
Ga9 S18 2.285(2) .
Ga9 S15 2.287(2) .
Ga9 S16 2.311(2) .
Ga10 S10 2.2799(18) .
Ga10 S19 2.2968(18) 5_565
Ga10 S19 2.2978(18) .
Ga10 S17 2.3030(18) .
Ga11 S18 2.2526(19) .
Ga11 S20 2.265(2) .
Ga11 S12 2.320(2) .
Ga11 S17 2.3279(19) .
Ga12 S14 2.2649(19) 3_665
Ga12 S20 2.2689(19) .
Ga12 S13 2.3180(18) .
Ga12 S19 2.3182(18) .
Cu1 S6 2.283(3) .
Cu1 S10 2.2861(16) 5_565
Cu1 S10 2.2861(16) 3_665
Cu1 S10 2.2861(16) .
S4 Ga2 2.3245(19) 3_665
S5 Cu4 2.3040(18) 5_565
S5 Ga4 2.3040(18) 5_565
S6 Cu4 2.2814(12) 3_665
S6 Ga4 2.2814(12) 3_665
S6 Cu4 2.2814(12) 5_565
S6 Ga4 2.2814(12) 5_565
S13 Cu5 2.2927(18) 3_665
S13 Ga5 2.2927(18) 3_665
S14 Ga12 2.2649(19) 5_565
S19 Cu10 2.2968(18) 3_665
S19 Ga10 2.2968(18) 3_665
N1 C3 1.274(14) .
N1 C1 1.430(15) .
N1 C4 1.475(14) .
N2 C3 1.344(14) .
N2 C2 1.370(15) .
N2 C6 1.441(13) .
C1 C2 1.315(16) .
C3 C5 1.507(14) .
C6 C7 1.531(17) .
C7 C8 1.503(18) .
C8 C9 1.507(19) .
N3 C13 1.331(15) .
N3 C11 1.377(16) .
N3 C14 1.451(15) .
N4 C13 1.328(15) .
N4 C12 1.405(16) .
N4 C16 1.410(14) .
C11 C12 1.310(17) .
C13 C15 1.464(15) .
C16 C17 1.468(19) .
C17 C18 1.558(19) .
C18 C19 1.54(2) .
N1B C3B 1.329(14) .
N1B C1B 1.402(15) .
N1B C4B 1.437(14) .
N2B C2B 1.342(15) .
N2B C3B 1.354(14) .
N2B C6B 1.473(14) .
C1B C2B 1.354(16) .
C1B C2B 1.65(4) 7_666
C1B C1B 1.91(5) 7_666
C2B C1B 1.65(4) 7_666
C3B C5B 1.474(14) .
C6B C7B 1.475(18) .
C7B C8B 1.474(18) .
C8B C9B 1.527(18) .
N3B C13B 1.318(15) .
N3B C11B 1.389(16) .
N3B C14B 1.449(15) .
N4B C13B 1.361(15) .
N4B C12B 1.363(16) .
N4B C16B 1.436(14) .
C11B C12B 1.327(17) .
C13B C15B 1.456(15) .
C16B C17B 1.484(17) .
C17B C18B 1.50(2) .
C18B C19B 1.51(2) .
N5 C23 1.331(15) .
N5 C21 1.385(16) .
N5 C24 1.446(15) .
N6 C23 1.336(15) .
N6 C22 1.373(16) .
N6 C26 1.445(15) .
C21 C22 1.332(17) .
C23 C25 1.465(15) .
C26 C27 1.490(19) .
C27 C28 1.49(2) .
C28 C29 1.52(2) .
N3C C13C 1.332(15) .
N3C C11C 1.372(16) .
N3C C14C 1.443(14) .
N4C C13C 1.351(15) .
N4C C12C 1.371(16) .
N4C C16C 1.429(14) .
C11C C12C 1.343(17) .
C11C C15C 1.95(5) 8_566
C13C C15C 1.455(15) .
C14C N3C 1.443(14) 8_566
C14C N3C 1.443(14) 3_665
C15C C11C 1.95(5) 3_665
C16C C17C 1.483(19) .
C17C C18C 1.530(19) .
C18C C19C 1.53(2) .
