#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/17/7111731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111731
loop_
_publ_author_name
'Burrows, Andrew D.'
'Frost, Christopher G.'
'Mahon, Mary F.'
'Raithby, Paul R.'
'Renouf, Catherine L.'
'Richardson, Christopher'
'Stevenson, Anna J.'
_publ_section_title
;
 Dipyridyl β-diketonate complexes: versatile polydentate metalloligands
 for metal--organic frameworks and hydrogen-bonded networks
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_page_first              5067
_journal_page_last               5069
_journal_paper_doi               10.1039/c0cc00646g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C45 H45 Ag3 Ga N9 O18 S3'
_chemical_formula_weight         1489.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_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            18
_cell_length_a                   22.9930(6)
_cell_length_b                   22.9930(6)
_cell_length_c                   71.297(2)
_cell_measurement_reflns_used    239993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     32643.2(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            90151
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            pale-straw
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0883
_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)+(0.1979P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                6998
_reflns_number_total             10267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00646Gsup1.cif
_cod_data_source_block           compound_4_h08clr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        32643.2(16)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'C45 H45 O18 N9 Ga1 Ag3 S3'
_cod_database_code               7111731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
Ag1 Ag 0.81852(8) 1.17805(8) 0.667658(19) 0.1256(6) Uani 1 1 d .
Ga1 Ga 1.0000 1.0000 0.74302(2) 0.0379(5) Uani 1 3 d S
O1 O 0.9222(3) 0.9564(3) 0.75984(8) 0.0454(18) Uani 1 1 d .
C1 C 0.8743(5) 0.9703(6) 0.76103(14) 0.058(3) Uani 1 1 d .
Ag2 Ag 0.79655(8) 1.12833(9) 0.57079(2) 0.1289(6) Uani 1 1 d .
Ga2 Ga 1.0000 1.0000 0.65469(2) 0.0430(4) Uani 1 3 d S
O2 O 0.9535(3) 1.0343(4) 0.72738(9) 0.0489(18) Uani 1 1 d .
C2 C 0.8653(6) 1.0076(6) 0.74807(18) 0.073(3) Uani 1 1 d .
H2 H 0.8318 1.0187 0.7510 0.088 Uiso 1 1 calc R
Ag3 Ag 0.84949(9) 1.15397(10) 0.46845(2) 0.1350(7) Uani 1 1 d .
Ga3 Ga 1.0000 1.0000 0.56014(3) 0.0536(6) Uani 1 3 d S
O3 O 0.9224(4) 0.9560(3) 0.67105(9) 0.0523(19) Uani 1 1 d .
C3 C 0.8981(7) 1.0327(6) 0.73076(18) 0.080(4) Uani 1 1 d .
O4 O 0.9521(4) 1.0302(4) 0.63815(9) 0.0518(19) Uani 1 1 d .
C4 C 0.8631(6) 0.9495(8) 0.66784(17) 0.091(4) Uani 1 1 d .
O5 O 0.9245(4) 0.9666(4) 0.57658(10) 0.065(2) Uani 1 1 d .
C5 C 0.8441(6) 0.9764(6) 0.65380(14) 0.069(3) Uani 1 1 d .
H5 H 0.7998 0.9694 0.6533 0.083 Uiso 1 1 calc R
O6 O 0.9638(4) 1.0410(3) 0.54340(11) 0.058(2) Uani 1 1 d .
C6 C 0.8910(6) 1.0144(5) 0.64007(15) 0.060(3) Uani 1 1 d .
C7 C 0.8609(6) 0.9598(6) 0.56989(16) 0.071(3) Uani 1 1 d .
C8 C 0.8529(7) 0.9841(9) 0.55392(17) 0.109(5) Uani 1 1 d .
H8 H 0.8078 0.9701 0.5505 0.130 Uiso 1 1 calc R
C9 C 0.9010(5) 1.0266(6) 0.54174(15) 0.068(3) Uani 1 1 d .
N100 N 0.7556(4) 0.8899(5) 0.80974(11) 0.130(3) Uani 1 1 d GU
C101 C 0.8240(4) 0.9122(5) 0.81009(11) 0.111(3) Uani 1 1 d GU
H101 H 0.8444 0.9087 0.8213 0.134 Uiso 1 1 calc R
C102 C 0.8626(3) 0.9398(5) 0.79406(13) 0.097(3) Uani 1 1 d GU
H102 H 0.9094 0.9551 0.7943 0.117 Uiso 1 1 calc R
C103 C 0.8327(4) 0.9450(5) 0.77768(11) 0.090(3) Uani 1 1 d GU
C104 C 0.7643(4) 0.9226(6) 0.77732(11) 0.106(3) Uani 1 1 d GU
H104 H 0.7439 0.9261 0.7661 0.127 Uiso 1 1 calc R
C105 C 0.7257(3) 0.8951(6) 0.79335(13) 0.111(3) Uani 1 1 d GU
H105 H 0.6789 0.8798 0.7931 0.134 Uiso 1 1 calc R
N200 N 0.8436(4) 1.1305(4) 0.68947(9) 0.076(2) Uani 1 1 d GU
C201 C 0.8886(4) 1.1085(4) 0.68548(7) 0.073(2) Uani 1 1 d GU
H201 H 0.9077 1.1149 0.6733 0.088 Uiso 1 1 calc R
C202 C 0.9058(4) 1.0772(4) 0.69931(9) 0.072(2) Uani 1 1 d GU
H202 H 0.9366 1.0621 0.6966 0.086 Uiso 1 1 calc R
C203 C 0.8779(4) 1.0678(5) 0.71712(8) 0.075(2) Uani 1 1 d GU
C204 C 0.8329(4) 1.0898(5) 0.72111(8) 0.086(2) Uani 1 1 d GU
H204 H 0.8138 1.0834 0.7333 0.103 Uiso 1 1 calc R
C205 C 0.8157(4) 1.1211(5) 0.70729(10) 0.084(2) Uani 1 1 d GU
H205 H 0.7849 1.1362 0.7100 0.100 Uiso 1 1 calc R
N300 N 0.7295(3) 0.8493(5) 0.71425(9) 0.098(3) Uani 1 1 d GU
C301 C 0.7031(3) 0.8528(5) 0.69702(10) 0.105(3) Uani 1 1 d GU
H301 H 0.6560 0.8342 0.6956 0.126 Uiso 1 1 calc R
C302 C 0.7456(4) 0.8835(5) 0.68186(8) 0.098(3) Uani 1 1 d GU
H302 H 0.7275 0.8859 0.6701 0.118 Uiso 1 1 calc R
C303 C 0.8145(3) 0.9108(5) 0.68393(8) 0.081(3) Uani 1 1 d GU
C304 C 0.8409(3) 0.9073(5) 0.70116(10) 0.078(2) Uani 1 1 d GU
H304 H 0.8880 0.9259 0.7026 0.094 Uiso 1 1 calc R
C305 C 0.7984(4) 0.8766(5) 0.71632(8) 0.085(3) Uani 1 1 d GU
H305 H 0.8164 0.8742 0.7281 0.102 Uiso 1 1 calc R
N400 N 0.8320(4) 1.1015(5) 0.59536(10) 0.097(2) Uani 1 1 d GU
C401 C 0.7925(4) 1.0774(6) 0.61138(11) 0.102(3) Uani 1 1 d GU
H401 H 0.7529 1.0805 0.6125 0.123 Uiso 1 1 calc R
C402 C 0.8109(4) 1.0489(5) 0.62571(10) 0.095(3) Uani 1 1 d GU
H402 H 0.7839 1.0324 0.6367 0.114 Uiso 1 1 calc R
C403 C 0.8687(4) 1.0444(5) 0.62404(10) 0.089(2) Uani 1 1 d GU
C404 C 0.9082(4) 1.0684(5) 0.60802(12) 0.091(3) Uani 1 1 d GU
H404 H 0.9477 1.0654 0.6069 0.109 Uiso 1 1 calc R
C405 C 0.8898(4) 1.0970(5) 0.59368(9) 0.087(3) Uani 1 1 d GU
H405 H 0.9168 1.1134 0.5827 0.104 Uiso 1 1 calc R
N500 N 0.7070(5) 0.8598(7) 0.61152(16) 0.144(4) Uani 1 1 d GU
C501 C 0.6958(5) 0.8901(8) 0.59614(17) 0.149(4) Uani 1 1 d GU
H501 H 0.6535 0.8873 0.5945 0.179 Uiso 1 1 calc R
C502 C 0.7467(5) 0.9245(8) 0.58310(15) 0.127(4) Uani 1 1 d GU
H502 H 0.7391 0.9453 0.5726 0.153 Uiso 1 1 calc R
C503 C 0.8087(5) 0.9286(7) 0.58545(14) 0.121(3) Uani 1 1 d GU
C504 C 0.8198(5) 0.8983(7) 0.60083(16) 0.124(4) Uani 1 1 d GU
H504 H 0.8621 0.9011 0.6024 0.149 Uiso 1 1 calc R
C505 C 0.7689(6) 0.8639(7) 0.61386(14) 0.125(3) Uani 1 1 d GU
H505 H 0.7765 0.8431 0.6244 0.150 Uiso 1 1 calc R
N600 N 0.8626(5) 1.1065(6) 0.49300(12) 0.121(3) Uani 1 1 d GU
C601 C 0.8111(4) 1.0493(6) 0.50140(14) 0.134(3) Uani 1 1 d GU
H601 H 0.7670 1.0288 0.4964 0.160 Uiso 1 1 calc R
C602 C 0.8242(5) 1.0222(5) 0.51718(15) 0.136(3) Uani 1 1 d GU
H602 H 0.7891 0.9831 0.5229 0.163 Uiso 1 1 calc R
C603 C 0.8888(5) 1.0523(6) 0.52455(13) 0.109(3) Uani 1 1 d GU
C604 C 0.9403(4) 1.1095(6) 0.51614(15) 0.123(3) Uani 1 1 d GU
H604 H 0.9844 1.1300 0.5212 0.147 Uiso 1 1 calc R
C605 C 0.9272(4) 1.1366(5) 0.50037(15) 0.127(3) Uani 1 1 d GU
H605 H 0.9624 1.1756 0.4946 0.152 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
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'
O O 0.0106 0.0060 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N200 Ag1 N100 172.5(3) . 10_554
O1 Ga1 O1 86.5(3) . 2_765
O1 Ga1 O1 86.5(3) . 3_675
O1 Ga1 O1 86.5(3) 2_765 3_675
O1 Ga1 O2 91.8(3) . 2_765
O1 Ga1 O2 90.7(3) 2_765 2_765
O1 Ga1 O2 176.8(3) 3_675 2_765
O1 Ga1 O2 90.7(3) . .
O1 Ga1 O2 176.8(3) 2_765 .
O1 Ga1 O2 91.8(3) 3_675 .
O2 Ga1 O2 90.9(3) 2_765 .
O1 Ga1 O2 176.8(3) . 3_675
O1 Ga1 O2 91.8(3) 2_765 3_675
O1 Ga1 O2 90.6(3) 3_675 3_675
O2 Ga1 O2 90.9(3) 2_765 3_675
O2 Ga1 O2 90.9(3) . 3_675
C1 O1 Ga1 125.8(6) . .
O1 C1 C2 122.2(9) . .
O1 C1 C103 115.2(9) . .
C2 C1 C103 122.5(10) . .
N400 Ag2 N300 163.5(4) . 10_554
O3 Ga2 O3 87.6(3) 3_675 2_765
O3 Ga2 O3 87.6(3) 3_675 .
O3 Ga2 O3 87.6(3) 2_765 .
O3 Ga2 O4 94.1(3) 3_675 .
O3 Ga2 O4 177.6(3) 2_765 .
O3 Ga2 O4 90.7(3) . .
O3 Ga2 O4 177.6(3) 3_675 2_765
O3 Ga2 O4 90.7(3) 2_765 2_765
O3 Ga2 O4 94.1(3) . 2_765
O4 Ga2 O4 87.6(3) . 2_765
O3 Ga2 O4 90.7(3) 3_675 3_675
O3 Ga2 O4 94.1(3) 2_765 3_675
O3 Ga2 O4 177.6(3) . 3_675
O4 Ga2 O4 87.6(3) . 3_675
O4 Ga2 O4 87.6(3) 2_765 3_675
C3 O2 Ga1 128.0(6) . .
C1 C2 C3 129.9(10) . .
C1 C2 H2 115.0 . .
C3 C2 H2 115.0 . .
N600 Ag3 N500 170.9(4) . 10_554
O5 Ga3 O5 86.3(4) 3_675 2_765
O5 Ga3 O5 86.3(4) 3_675 .
O5 Ga3 O5 86.3(4) 2_765 .
O5 Ga3 O6 94.7(3) 3_675 .
O5 Ga3 O6 178.6(3) 2_765 .
O5 Ga3 O6 92.7(3) . .
O5 Ga3 O6 178.6(3) 3_675 2_765
O5 Ga3 O6 92.7(3) 2_765 2_765
O5 Ga3 O6 94.7(3) . 2_765
O6 Ga3 O6 86.3(3) . 2_765
O5 Ga3 O6 92.7(3) 3_675 3_675
O5 Ga3 O6 94.7(3) 2_765 3_675
O5 Ga3 O6 178.6(3) . 3_675
O6 Ga3 O6 86.3(3) . 3_675
O6 Ga3 O6 86.3(3) 2_765 3_675
C4 O3 Ga2 125.9(7) . .
O2 C3 C2 119.8(10) . .
O2 C3 C203 116.1(9) . .
C2 C3 C203 123.4(10) . .
C6 O4 Ga2 124.8(6) . .
O3 C4 C5 128.8(10) . .
O3 C4 C303 110.4(11) . .
C5 C4 C303 120.5(11) . .
C7 O5 Ga3 120.0(7) . .
C4 C5 C6 118.7(11) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C9 O6 Ga3 128.0(6) . .
O4 C6 C5 130.7(10) . .
O4 C6 C403 111.0(8) . .
C5 C6 C403 118.3(9) . .
C8 C7 O5 125.2(12) . .
C8 C7 C503 125.5(11) . .
O5 C7 C503 108.8(8) . .
C7 C8 C9 128.2(14) . .
C7 C8 H8 115.9 . .
C9 C8 H8 115.9 . .
O6 C9 C8 121.3(11) . .
O6 C9 C603 112.7(8) . .
C8 C9 C603 125.4(11) . .
C101 N100 C105 120.0 . .
C101 N100 Ag1 121.3(5) . 16_544
C105 N100 Ag1 118.7(5) . 16_544
N100 C101 C102 120.0 . .
N100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 C103 C104 120.0 . .
C102 C103 C1 117.8(7) . .
C104 C103 C1 122.1(7) . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 N100 120.0 . .
C104 C105 H105 120.0 . .
N100 C105 H105 120.0 . .
C201 N200 C205 120.0 . .
C201 N200 Ag1 118.5(3) . .
C205 N200 Ag1 121.5(3) . .
C202 C201 N200 120.0 . .
C202 C201 H201 120.0 . .
N200 C201 H201 120.0 . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C204 C203 C202 120.0 . .
C204 C203 C3 123.9(6) . .
C202 C203 C3 116.1(6) . .
C205 C204 C203 120.0 . .
C205 C204 H204 120.0 . .
C203 C204 H204 120.0 . .
C204 C205 N200 120.0 . .
C204 C205 H205 120.0 . .
N200 C205 H205 120.0 . .
C301 N300 C305 120.0 . .
C301 N300 Ag2 121.3(4) . 16_544
C305 N300 Ag2 118.5(4) . 16_544
N300 C301 C302 120.0 . .
N300 C301 H301 120.0 . .
C302 C301 H301 120.0 . .
C303 C302 C301 120.0 . .
C303 C302 H302 120.0 . .
C301 C302 H302 120.0 . .
C304 C303 C302 120.0 . .
C304 C303 C4 118.7(7) . .
C302 C303 C4 121.1(7) . .
C303 C304 C305 120.0 . .
C303 C304 H304 120.0 . .
C305 C304 H304 120.0 . .
C304 C305 N300 120.0 . .
C304 C305 H305 120.0 . .
N300 C305 H305 120.0 . .
C401 N400 C405 120.0 . .
C401 N400 Ag2 121.2(4) . .
C405 N400 Ag2 117.7(4) . .
C402 C401 N400 120.0 . .
C402 C401 H401 120.0 . .
N400 C401 H401 120.0 . .
C403 C402 C401 120.0 . .
C403 C402 H402 120.0 . .
C401 C402 H402 120.0 . .
C402 C403 C404 120.0 . .
C402 C403 C6 120.8(6) . .
C404 C403 C6 119.2(6) . .
C403 C404 C405 120.0 . .
C403 C404 H404 120.0 . .
C405 C404 H404 120.0 . .
C404 C405 N400 120.0 . .
C404 C405 H405 120.0 . .
N400 C405 H405 120.0 . .
C501 N500 C505 120.0 . .
C501 N500 Ag3 122.5(5) . 16_544
C505 N500 Ag3 116.6(5) . 16_544
C502 C501 N500 120.0 . .
C502 C501 H501 120.0 . .
N500 C501 H501 120.0 . .
C501 C502 C503 120.0 . .
C501 C502 H502 120.0 . .
C503 C502 H502 120.0 . .
C502 C503 C504 120.0 . .
C502 C503 C7 119.0(7) . .
C504 C503 C7 120.6(7) . .
C505 C504 C503 120.0 . .
C505 C504 H504 120.0 . .
C503 C504 H504 120.0 . .
C504 C505 N500 120.0 . .
C504 C505 H505 120.0 . .
N500 C505 H505 120.0 . .
C601 N600 C605 120.0 . .
C601 N600 Ag3 124.0(5) . .
C605 N600 Ag3 116.0(5) . .
N600 C601 C602 120.0 . .
N600 C601 H601 120.0 . .
C602 C601 H601 120.0 . .
C603 C602 C601 120.0 . .
C603 C602 H602 120.0 . .
C601 C602 H602 120.0 . .
C602 C603 C604 120.0 . .
C602 C603 C9 119.6(8) . .
C604 C603 C9 120.2(8) . .
C603 C604 C605 120.0 . .
C603 C604 H604 120.0 . .
C605 C604 H604 120.0 . .
C604 C605 N600 120.0 . .
C604 C605 H605 120.0 . .
N600 C605 H605 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N200 2.139(4) .
Ag1 N100 2.175(6) 10_554
Ga1 O1 1.962(6) .
Ga1 O1 1.962(6) 2_765
Ga1 O1 1.962(6) 3_675
Ga1 O2 1.963(7) 2_765
Ga1 O2 1.964(7) .
Ga1 O2 1.964(7) 3_675
O1 C1 1.293(13) .
C1 C2 1.345(16) .
C1 C103 1.451(11) .
Ag2 N400 2.148(5) .
Ag2 N300 2.154(5) 10_554
Ga2 O3 1.940(7) 3_675
Ga2 O3 1.940(7) 2_765
Ga2 O3 1.940(7) .
Ga2 O4 1.962(7) .
Ga2 O4 1.962(7) 2_765
Ga2 O4 1.962(7) 3_675
O2 C3 1.279(13) .
C2 C3 1.410(16) .
C2 H2 0.9500 .
Ag3 N600 2.162(6) .
Ag3 N500 2.177(7) 10_554
Ga3 O5 1.909(8) 3_675
Ga3 O5 1.909(8) 2_765
Ga3 O5 1.909(8) .
Ga3 O6 1.947(9) .
Ga3 O6 1.947(9) 2_765
Ga3 O6 1.947(9) 3_675
O3 C4 1.315(16) .
C3 C203 1.478(12) .
O4 C6 1.271(12) .
C4 C5 1.358(18) .
C4 C303 1.537(12) .
O5 C7 1.469(14) .
C5 C6 1.393(15) .
C5 H5 0.9500 .
O6 C9 1.314(13) .
C6 C403 1.548(11) .
C7 C8 1.322(17) .
C7 C503 1.525(14) .
C8 C9 1.361(16) .
C8 H8 0.9500 .
C9 C603 1.448(12) .
N100 C101 1.3900 .
N100 C105 1.3900 .
N100 Ag1 2.175(6) 16_544
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 H105 0.9500 .
N200 C201 1.3900 .
N200 C205 1.3900 .
C201 C202 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 H205 0.9500 .
N300 C301 1.3900 .
N300 C305 1.3900 .
N300 Ag2 2.154(5) 16_544
C301 C302 1.3900 .
C301 H301 0.9500 .
C302 C303 1.3900 .
C302 H302 0.9500 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C304 H304 0.9500 .
C305 H305 0.9500 .
N400 C401 1.3900 .
N400 C405 1.3900 .
C401 C402 1.3900 .
C401 H401 0.9500 .
C402 C403 1.3900 .
C402 H402 0.9500 .
C403 C404 1.3900 .
C404 C405 1.3900 .
C404 H404 0.9500 .
C405 H405 0.9500 .
N500 C501 1.3900 .
N500 C505 1.3900 .
N500 Ag3 2.177(7) 16_544
C501 C502 1.3900 .
C501 H501 0.9500 .
C502 C503 1.3900 .
C502 H502 0.9500 .
C503 C504 1.3900 .
C504 C505 1.3900 .
C504 H504 0.9500 .
C505 H505 0.9500 .
N600 C601 1.3900 .
N600 C605 1.3900 .
C601 C602 1.3900 .
C601 H601 0.9500 .
C602 C603 1.3900 .
C602 H602 0.9500 .
C603 C604 1.3900 .
C604 C605 1.3900 .
C604 H604 0.9500 .
C605 H605 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Ga1 O1 C1 160.5(8) 2_765
O1 Ga1 O1 C1 73.7(9) 3_675
O2 Ga1 O1 C1 -109.0(8) 2_765
O2 Ga1 O1 C1 -18.0(8) .
O2 Ga1 O1 C1 102(5) 3_675
Ga1 O1 C1 C2 13.7(15) .
Ga1 O1 C1 C103 -164.1(7) .
O1 Ga1 O2 C3 8.9(10) .
O1 Ga1 O2 C3 -19(6) 2_765
O1 Ga1 O2 C3 -77.7(10) 3_675
O2 Ga1 O2 C3 100.7(12) 2_765
O2 Ga1 O2 C3 -168.3(10) 3_675
O1 C1 C2 C3 6(2) .
C103 C1 C2 C3 -175.8(13) .
O3 Ga2 O3 C4 100.6(11) 3_675
O3 Ga2 O3 C4 -171.7(10) 2_765
O4 Ga2 O3 C4 6.5(10) .
O4 Ga2 O3 C4 -81.1(10) 2_765
O4 Ga2 O3 C4 54(8) 3_675
Ga1 O2 C3 C2 4.3(18) .
Ga1 O2 C3 C203 174.9(7) .
C1 C2 C3 O2 -16(2) .
C1 C2 C3 C203 173.9(12) .
O3 Ga2 O4 C6 -92.3(8) 3_675
O3 Ga2 O4 C6 42(8) 2_765
O3 Ga2 O4 C6 -4.7(9) .
O4 Ga2 O4 C6 89.4(10) 2_765
O4 Ga2 O4 C6 177.1(9) 3_675
Ga2 O3 C4 C5 -7(2) .
Ga2 O3 C4 C303 179.1(7) .
O5 Ga3 O5 C7 114.2(9) 3_675
O5 Ga3 O5 C7 -159.3(8) 2_765
O6 Ga3 O5 C7 19.7(7) .
O6 Ga3 O5 C7 -66.9(7) 2_765
O6 Ga3 O5 C7 69(15) 3_675
O3 C4 C5 C6 3(2) .
C303 C4 C5 C6 176.3(11) .
O5 Ga3 O6 C9 -106.8(9) 3_675
O5 Ga3 O6 C9 25(16) 2_765
O5 Ga3 O6 C9 -20.3(10) .
O6 Ga3 O6 C9 74.2(11) 2_765
O6 Ga3 O6 C9 160.7(9) 3_675
Ga2 O4 C6 C5 2.9(17) .
Ga2 O4 C6 C403 -177.3(6) .
C4 C5 C6 O4 -1(2) .
C4 C5 C6 C403 179.5(12) .
Ga3 O5 C7 C8 -10.6(16) .
Ga3 O5 C7 C503 177.0(8) .
O5 C7 C8 C9 -9(3) .
C503 C7 C8 C9 162.0(15) .
Ga3 O6 C9 C8 8.3(18) .
Ga3 O6 C9 C603 -163.1(8) .
C7 C8 C9 O6 11(3) .
C7 C8 C9 C603 -179.0(15) .
C105 N100 C101 C102 0.0 .
Ag1 N100 C101 C102 178.8(8) 16_544
N100 C101 C102 C103 0.0 .
C101 C102 C103 C104 0.0 .
C101 C102 C103 C1 -176.4(10) .
O1 C1 C103 C102 31.4(12) .
C2 C1 C103 C102 -146.4(10) .
O1 C1 C103 C104 -144.9(8) .
C2 C1 C103 C104 37.3(14) .
C102 C103 C104 C105 0.0 .
C1 C103 C104 C105 176.2(10) .
C103 C104 C105 N100 0.0 .
C101 N100 C105 C104 0.0 .
Ag1 N100 C105 C104 -178.9(7) 16_544
N100 Ag1 N200 C201 5(3) 10_554
N100 Ag1 N200 C205 -175(3) 10_554
C205 N200 C201 C202 0.0 .
Ag1 N200 C201 C202 -179.7(6) .
N200 C201 C202 C203 0.0 .
C201 C202 C203 C204 0.0 .
C201 C202 C203 C3 178.8(10) .
O2 C3 C203 C204 -158.8(9) .
C2 C3 C203 C204 11.4(17) .
O2 C3 C203 C202 22.4(15) .
C2 C3 C203 C202 -167.3(11) .
C202 C203 C204 C205 0.0 .
C3 C203 C204 C205 -178.7(10) .
C203 C204 C205 N200 0.0 .
C201 N200 C205 C204 0.0 .
Ag1 N200 C205 C204 179.7(6) .
C305 N300 C301 C302 0.0 .
Ag2 N300 C301 C302 -174.7(7) 16_544
N300 C301 C302 C303 0.0 .
C301 C302 C303 C304 0.0 .
C301 C302 C303 C4 -175.5(11) .
O3 C4 C303 C304 20.0(15) .
C5 C4 C303 C304 -154.6(11) .
O3 C4 C303 C302 -164.5(8) .
C5 C4 C303 C302 21.0(17) .
C302 C303 C304 C305 0.0 .
C4 C303 C304 C305 175.6(11) .
C303 C304 C305 N300 0.0 .
C301 N300 C305 C304 0.0 .
Ag2 N300 C305 C304 174.9(7) 16_544
N300 Ag2 N400 C401 121.6(11) 10_554
N300 Ag2 N400 C405 -70.1(13) 10_554
C405 N400 C401 C402 0.0 .
Ag2 N400 C401 C402 168.1(7) .
N400 C401 C402 C403 0.0 .
C401 C402 C403 C404 0.0 .
C401 C402 C403 C6 178.4(10) .
O4 C6 C403 C402 -163.0(8) .
C5 C6 C403 C402 16.7(13) .
O4 C6 C403 C404 15.4(12) .
C5 C6 C403 C404 -164.8(9) .
C402 C403 C404 C405 0.0 .
C6 C403 C404 C405 -178.4(10) .
C403 C404 C405 N400 0.0 .
C401 N400 C405 C404 0.0 .
Ag2 N400 C405 C404 -168.5(7) .
C505 N500 C501 C502 0.0 .
Ag3 N500 C501 C502 168.7(11) 16_544
N500 C501 C502 C503 0.0 .
C501 C502 C503 C504 0.0 .
C501 C502 C503 C7 173.2(13) .
C8 C7 C503 C502 0.2(19) .
O5 C7 C503 C502 172.6(9) .
C8 C7 C503 C504 173.3(13) .
O5 C7 C503 C504 -14.3(14) .
C502 C503 C504 C505 0.0 .
C7 C503 C504 C505 -173.1(13) .
C503 C504 C505 N500 0.0 .
C501 N500 C505 C504 0.0 .
Ag3 N500 C505 C504 -169.3(10) 16_544
N500 Ag3 N600 C601 19(4) 10_554
N500 Ag3 N600 C605 -161(3) 10_554
C605 N600 C601 C602 0.0 .
Ag3 N600 C601 C602 180.0(8) .
N600 C601 C602 C603 0.0 .
C601 C602 C603 C604 0.0 .
C601 C602 C603 C9 175.6(11) .
O6 C9 C603 C602 156.1(9) .
C8 C9 C603 C602 -14.9(18) .
O6 C9 C603 C604 -28.3(14) .
C8 C9 C603 C604 160.7(13) .
C602 C603 C604 C605 0.0 .
C9 C603 C604 C605 -175.6(11) .
C603 C604 C605 N600 0.0 .
C601 N600 C605 C604 0.0 .
Ag3 N600 C605 C604 180.0(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.012 -0.024 17416 4511 ' '
