#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333487.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_4333487
loop_
_publ_author_name
'Stork, Jay R.'
'Thoi, Van S.'
'Cohen, Seth M.'
_publ_section_title
;
 Rare Examples of Transition-Metal−Main-Group Metal Heterometallic
 Metal−Organic Frameworks from Gallium and Indium Dipyrrinato
 Complexes and Silver Salts:  Synthesis and Framework Variability
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11213
_journal_page_last               11223
_journal_paper_doi               10.1021/ic7016159
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42 H30 Ag F4 Ga N9 P'
_chemical_formula_weight         945.31
_chemical_name_common            MOF-Ga/AgPF₆-1b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 116.457(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.705(6)
_cell_length_b                   12.857(3)
_cell_length_c                   33.146(7)
_cell_measurement_reflns_used    961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.57
_cell_volume                     11715(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            35576
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.88946
_exptl_absorpt_correction_T_min  0.78182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7224
_reflns_number_total             11900
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7016159sup1.cif
_cod_data_source_block           jrs154-sqz2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_group
Ag1 Ag 0.21700(2) 0.20514(5) 0.226449(12) 0.04846(17) Uani 0.8629(13) 1 d P 1
Ag2 Ag 0.23013(11) 0.2611(3) 0.23388(9) 0.04846(17) Uani 0.1371(13) 1 d P 2
Ga1 Ga 0.565089(13) 0.01709(3) 0.412391(12) 0.03928(12) Uani 1 1 d . .
C1 C 0.50522(13) -0.1685(3) 0.36053(11) 0.0465(9) Uani 1 1 d . .
H1 H 0.5330 -0.2123 0.3732 0.056 Uiso 1 1 calc R .
C2 C 0.45903(14) -0.2008(3) 0.32715(12) 0.0532(10) Uani 1 1 d . .
H2 H 0.4503 -0.2680 0.3141 0.064 Uiso 1 1 calc R .
C3 C 0.42962(14) -0.1156(3) 0.31768(12) 0.0491(9) Uani 1 1 d . .
H3 H 0.3964 -0.1121 0.2961 0.059 Uiso 1 1 calc R .
C4 C 0.45741(12) -0.0331(3) 0.34573(10) 0.0393(8) Uani 1 1 d . .
C5 C 0.44202(12) 0.0680(3) 0.34796(11) 0.0384(8) Uani 1 1 d . .
C6 C 0.46983(12) 0.1495(3) 0.37556(10) 0.0387(8) Uani 1 1 d . .
C7 C 0.45355(13) 0.2493(3) 0.37988(11) 0.0445(9) Uani 1 1 d . .
H7 H 0.4212 0.2748 0.3646 0.053 Uiso 1 1 calc R .
C8 C 0.49374(14) 0.3037(3) 0.41067(12) 0.0472(9) Uani 1 1 d . .
H8 H 0.4944 0.3732 0.4206 0.057 Uiso 1 1 calc R .
C9 C 0.53294(14) 0.2354(3) 0.42396(11) 0.0447(9) Uani 1 1 d . .
H9 H 0.5653 0.2528 0.4449 0.054 Uiso 1 1 calc R .
C10 C 0.39023(12) 0.0932(3) 0.31750(10) 0.0383(8) Uani 1 1 d . .
C11 C 0.35182(13) 0.0444(3) 0.32135(11) 0.0471(9) Uani 1 1 d . .
H11 H 0.3582 -0.0068 0.3440 0.056 Uiso 1 1 calc R .
C12 C 0.30465(13) 0.0704(3) 0.29244(12) 0.0503(10) Uani 1 1 d . .
H12 H 0.2790 0.0352 0.2954 0.060 Uiso 1 1 calc R .
C13 C 0.32967(14) 0.1880(3) 0.25629(11) 0.0452(9) Uani 1 1 d . .
H13 H 0.3218 0.2383 0.2331 0.054 Uiso 1 1 calc R .
C14 C 0.37851(13) 0.1671(3) 0.28363(11) 0.0436(9) Uani 1 1 d . .
H14 H 0.4033 0.2024 0.2793 0.052 Uiso 1 1 calc R .
C15 C 0.53003(12) -0.0994(3) 0.47223(11) 0.0413(8) Uani 1 1 d . .
H15 H 0.5080 -0.1394 0.4474 0.050 Uiso 1 1 calc R .
C16 C 0.53616(13) -0.1105(3) 0.51702(11) 0.0426(9) Uani 1 1 d . .
H16 H 0.5196 -0.1579 0.5273 0.051 Uiso 1 1 calc R .
C17 C 0.57039(13) -0.0402(3) 0.54219(12) 0.0459(9) Uani 1 1 d . .
H17 H 0.5823 -0.0291 0.5737 0.055 Uiso 1 1 calc R .
C18 C 0.58536(12) 0.0141(3) 0.51300(11) 0.0401(8) Uani 1 1 d . .
C19 C 0.62129(12) 0.0900(3) 0.52416(11) 0.0418(9) Uani 1 1 d . .
C20 C 0.63977(12) 0.1343(3) 0.49638(11) 0.0452(9) Uani 1 1 d . .
C21 C 0.67594(14) 0.2123(3) 0.50754(13) 0.0557(10) Uani 1 1 d . .
H21 H 0.6930 0.2444 0.5362 0.067 Uiso 1 1 calc R .
C22 C 0.68192(15) 0.2331(4) 0.47002(14) 0.0605(11) Uani 1 1 d . .
H22 H 0.7037 0.2818 0.4673 0.073 Uiso 1 1 calc R .
C23 C 0.64902(14) 0.1672(3) 0.43608(13) 0.0542(10) Uani 1 1 d . .
H23 H 0.6454 0.1652 0.4061 0.065 Uiso 1 1 calc R .
C24 C 0.64343(12) 0.1294(3) 0.57237(11) 0.0439(9) Uani 1 1 d . .
C25 C 0.69102(13) 0.1071(3) 0.60158(12) 0.0500(10) Uani 1 1 d . .
H25 H 0.7104 0.0652 0.5923 0.060 Uiso 1 1 calc R .
C26 C 0.71017(13) 0.1478(3) 0.64532(12) 0.0503(10) Uani 1 1 d . .
H26 H 0.7428 0.1316 0.6658 0.060 Uiso 1 1 calc R .
C27 C 0.63884(14) 0.2284(3) 0.63054(12) 0.0530(10) Uani 1 1 d . .
H27 H 0.6203 0.2717 0.6403 0.064 Uiso 1 1 calc R .
C28 C 0.61687(13) 0.1898(3) 0.58722(12) 0.0489(10) Uani 1 1 d . .
H28 H 0.5837 0.2051 0.5679 0.059 Uiso 1 1 calc R .
C29 C 0.55088(14) 0.1386(4) 0.32911(12) 0.0573(11) Uani 1 1 d . .
H29 H 0.5316 0.1888 0.3348 0.069 Uiso 1 1 calc R .
C30 C 0.56112(16) 0.1404(4) 0.29130(13) 0.0661(12) Uani 1 1 d . .
H30 H 0.5510 0.1915 0.2682 0.079 Uiso 1 1 calc R .
C31 C 0.58842(16) 0.0540(4) 0.29492(13) 0.0637(12) Uani 1 1 d . .
H31 H 0.6002 0.0325 0.2741 0.076 Uiso 1 1 calc R .
C32 C 0.59604(14) 0.0026(3) 0.33499(12) 0.0482(9) Uani 1 1 d . .
C33 C 0.62268(14) -0.0883(3) 0.35195(12) 0.0526(10) Uani 1 1 d . .
C34 C 0.63009(14) -0.1396(3) 0.39174(12) 0.0506(10) Uani 1 1 d . .
C35 C 0.65941(17) -0.2284(4) 0.41108(15) 0.0685(13) Uani 1 1 d . .
H35 H 0.6769 -0.2670 0.3986 0.082 Uiso 1 1 calc R .
C36 C 0.65792(17) -0.2479(4) 0.45072(14) 0.0708(13) Uani 1 1 d . .
H36 H 0.6746 -0.3018 0.4715 0.085 Uiso 1 1 calc R .
C37 C 0.62718(14) -0.1734(3) 0.45482(12) 0.0593(11) Uani 1 1 d . .
H37 H 0.6193 -0.1703 0.4794 0.071 Uiso 1 1 calc R .
C38 C 0.64581(15) -0.1374(4) 0.32501(12) 0.0560(11) Uani 1 1 d . .
C39 C 0.62942(18) -0.2313(4) 0.30307(15) 0.0668(12) Uani 1 1 d . .
H39 H 0.6036 -0.2673 0.3054 0.080 Uiso 1 1 calc R .
C40 C 0.65080(19) -0.2720(4) 0.27797(15) 0.0693(13) Uani 1 1 d . .
H40 H 0.6395 -0.3371 0.2635 0.083 Uiso 1 1 calc R .
C41 C 0.70195(16) -0.1359(4) 0.29289(15) 0.0689(13) Uani 1 1 d . .
H41 H 0.7276 -0.1019 0.2895 0.083 Uiso 1 1 calc R .
C42 C 0.68231(16) -0.0868(4) 0.31982(14) 0.0653(12) Uani 1 1 d . .
H42 H 0.6941 -0.0213 0.3337 0.078 Uiso 1 1 calc R .
N1 N 0.50486(10) -0.0693(2) 0.37191(8) 0.0391(7) Uani 1 1 d . .
N2 N 0.51995(10) 0.1425(2) 0.40390(9) 0.0399(7) Uani 1 1 d . .
N3 N 0.29325(10) 0.1418(2) 0.26070(9) 0.0442(7) Uani 1 1 d . .
N4 N 0.55913(10) -0.0257(2) 0.46922(9) 0.0395(7) Uani 1 1 d . .
N5 N 0.62353(10) 0.1077(2) 0.45114(9) 0.0445(7) Uani 1 1 d . .
N6 N 0.68453(11) 0.2080(2) 0.65933(10) 0.0487(8) Uani 1 1 d . .
N7 N 0.57191(10) 0.0572(2) 0.35542(9) 0.0467(8) Uani 1 1 d . .
N8 N 0.61024(10) -0.1072(2) 0.42055(9) 0.0464(8) Uani 1 1 d . .
N9 N 0.68661(14) -0.2246(3) 0.27285(12) 0.0637(10) Uani 1 1 d . .
P1 P 0.16312(4) -0.03361(11) 0.21417(4) 0.0649(3) Uani 1 1 d . .
F1 F 0.11695(11) -0.0832(2) 0.21176(13) 0.1161(12) Uani 1 1 d . .
F2 F 0.16551(16) -0.1135(3) 0.18031(13) 0.1327(14) Uani 1 1 d . .
F3 F 0.15340(14) 0.0692(3) 0.19716(11) 0.1314(13) Uani 1 1 d . .
F4 F 0.20175(17) -0.0602(4) 0.25654(15) 0.208(3) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N3 Ag1 N6 124.95(11) . 8_455
N3 Ag1 N9 116.35(12) . 3_455
N6 Ag1 N9 109.10(12) 8_455 3_455
N3 Ag1 F3 113.85(12) . .
N6 Ag1 F3 92.15(12) 8_455 .
N9 Ag1 F3 93.15(15) 3_455 .
N9 Ag2 N6 112.12(16) 3_455 8_455
N9 Ag2 N3 116.40(17) 3_455 .
N6 Ag2 N3 122.62(17) 8_455 .
N5 Ga1 N4 89.34(11) . .
N5 Ga1 N8 90.51(12) . .
N4 Ga1 N8 90.08(11) . .
N5 Ga1 N7 90.80(12) . .
N4 Ga1 N7 178.75(12) . .
N8 Ga1 N7 88.68(11) . .
N5 Ga1 N1 177.81(12) . .
N4 Ga1 N1 91.83(11) . .
N8 Ga1 N1 91.34(12) . .
N7 Ga1 N1 88.07(11) . .
N5 Ga1 N2 89.33(12) . .
N4 Ga1 N2 90.33(11) . .
N8 Ga1 N2 179.56(12) . .
N7 Ga1 N2 90.91(11) . .
N1 Ga1 N2 88.81(11) . .
N1 C1 C2 111.7(3) . .
N1 C1 H1 124.1 . .
C2 C1 H1 124.1 . .
C3 C2 C1 105.9(3) . .
C3 C2 H2 127.1 . .
C1 C2 H2 127.1 . .
C2 C3 C4 107.8(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
C5 C4 N1 124.0(3) . .
C5 C4 C3 127.7(3) . .
N1 C4 C3 108.3(3) . .
C4 C5 C6 127.4(3) . .
C4 C5 C10 116.8(3) . .
C6 C5 C10 115.8(3) . .
C5 C6 N2 123.8(3) . .
C5 C6 C7 127.4(3) . .
N2 C6 C7 108.9(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 105.9(3) . .
C7 C8 H8 127.0 . .
C9 C8 H8 127.0 . .
N2 C9 C8 112.4(3) . .
N2 C9 H9 123.8 . .
C8 C9 H9 123.8 . .
C14 C10 C11 117.2(3) . .
C14 C10 C5 120.7(3) . .
C11 C10 C5 122.1(3) . .
C12 C11 C10 120.0(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N3 C12 C11 123.1(4) . .
N3 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N3 C13 C14 123.9(3) . .
N3 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C13 C14 C10 118.4(3) . .
C13 C14 H14 120.8 . .
C10 C14 H14 120.8 . .
N4 C15 C16 111.6(3) . .
N4 C15 H15 124.2 . .
C16 C15 H15 124.2 . .
C17 C16 C15 106.4(3) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.8(3) . .
C16 C17 H17 126.1 . .
C18 C17 H17 126.1 . .
C19 C18 N4 123.4(3) . .
C19 C18 C17 128.3(3) . .
N4 C18 C17 108.2(3) . .
C18 C19 C20 128.0(3) . .
C18 C19 C24 116.3(3) . .
C20 C19 C24 115.7(3) . .
N5 C20 C19 123.5(3) . .
N5 C20 C21 108.5(3) . .
C19 C20 C21 128.0(3) . .
C22 C21 C20 108.0(3) . .
C22 C21 H21 126.0 . .
C20 C21 H21 126.0 . .
C21 C22 C23 105.7(4) . .
C21 C22 H22 127.2 . .
C23 C22 H22 127.2 . .
N5 C23 C22 112.0(3) . .
N5 C23 H23 124.0 . .
C22 C23 H23 124.0 . .
C28 C24 C25 118.8(3) . .
C28 C24 C19 120.6(3) . .
C25 C24 C19 120.5(3) . .
C24 C25 C26 118.4(4) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
N6 C26 C25 122.6(3) . .
N6 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
N6 C27 C28 123.3(4) . .
N6 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C24 C28 C27 119.1(4) . .
C24 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
N7 C29 C30 110.9(4) . .
N7 C29 H29 124.5 . .
C30 C29 H29 124.5 . .
C31 C30 C29 106.1(4) . .
C31 C30 H30 126.9 . .
C29 C30 H30 126.9 . .
C30 C31 C32 107.6(4) . .
C30 C31 H31 126.2 . .
C32 C31 H31 126.2 . .
C33 C32 N7 124.7(3) . .
C33 C32 C31 126.6(4) . .
N7 C32 C31 108.7(3) . .
C32 C33 C34 126.5(4) . .
C32 C33 C38 117.4(3) . .
C34 C33 C38 116.1(3) . .
C33 C34 N8 124.2(3) . .
C33 C34 C35 127.5(4) . .
N8 C34 C35 108.2(3) . .
C36 C35 C34 107.3(4) . .
C36 C35 H35 126.3 . .
C34 C35 H35 126.3 . .
C35 C36 C37 106.4(4) . .
C35 C36 H36 126.8 . .
C37 C36 H36 126.8 . .
N8 C37 C36 112.5(4) . .
N8 C37 H37 123.8 . .
C36 C37 H37 123.8 . .
C42 C38 C39 118.3(4) . .
C42 C38 C33 120.2(4) . .
C39 C38 C33 121.4(4) . .
C40 C39 C38 119.4(4) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
N9 C40 C39 123.3(5) . .
N9 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
N9 C41 C42 123.4(4) . .
N9 C41 H41 118.3 . .
C42 C41 H41 118.3 . .
C38 C42 C41 117.7(4) . .
C38 C42 H42 121.1 . .
C41 C42 H42 121.1 . .
C1 N1 C4 106.3(3) . .
C1 N1 Ga1 125.7(2) . .
C4 N1 Ga1 127.4(2) . .
C9 N2 C6 105.7(3) . .
C9 N2 Ga1 126.6(2) . .
C6 N2 Ga1 127.7(2) . .
C12 N3 C13 117.4(3) . .
C12 N3 Ag1 120.0(2) . .
C13 N3 Ag1 121.3(2) . .
C12 N3 Ag2 130.2(3) . .
C13 N3 Ag2 105.2(2) . .
C15 N4 C18 106.0(3) . .
C15 N4 Ga1 126.6(2) . .
C18 N4 Ga1 127.4(2) . .
C23 N5 C20 105.8(3) . .
C23 N5 Ga1 125.9(2) . .
C20 N5 Ga1 127.5(2) . .
C27 N6 C26 117.8(3) . .
C27 N6 Ag2 133.8(3) . 8_556
C26 N6 Ag2 108.0(3) . 8_556
C27 N6 Ag1 117.9(3) . 8_556
C26 N6 Ag1 123.8(2) . 8_556
C29 N7 C32 106.6(3) . .
C29 N7 Ga1 125.5(3) . .
C32 N7 Ga1 127.8(2) . .
C37 N8 C34 105.6(3) . .
C37 N8 Ga1 126.6(3) . .
C34 N8 Ga1 127.8(2) . .
C41 N9 C40 117.9(4) . .
C41 N9 Ag2 101.1(3) . 3_545
C40 N9 Ag2 140.7(4) . 3_545
C41 N9 Ag1 121.5(3) . 3_545
C40 N9 Ag1 120.5(3) . 3_545
F3 P1 F4 123.7(2) . .
F3 P1 F1 110.1(2) . .
F4 P1 F1 107.4(3) . .
F3 P1 F2 113.6(2) . .
F4 P1 F2 105.6(3) . .
F1 P1 F2 91.6(2) . .
P1 F3 Ag1 120.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.251(3) .
Ag1 N6 2.284(3) 8_455
Ag1 N9 2.309(4) 3_455
Ag1 F3 2.474(4) .
Ag2 N9 2.242(4) 3_455
Ag2 N6 2.268(4) 8_455
Ag2 N3 2.316(4) .
Ga1 N5 2.043(3) .
Ga1 N4 2.047(3) .
Ga1 N8 2.053(3) .
Ga1 N7 2.056(3) .
Ga1 N1 2.060(3) .
Ga1 N2 2.062(3) .
C1 N1 1.331(5) .
C1 C2 1.418(5) .
C1 H1 0.9500 .
C2 C3 1.365(5) .
C2 H2 0.9500 .
C3 C4 1.418(5) .
C3 H3 0.9500 .
C4 C5 1.397(5) .
C4 N1 1.402(4) .
C5 C6 1.403(5) .
C5 C10 1.491(4) .
C6 N2 1.404(4) .
C6 C7 1.408(5) .
C7 C8 1.389(5) .
C7 H7 0.9500 .
C8 C9 1.393(5) .
C8 H8 0.9500 .
C9 N2 1.338(4) .
C9 H9 0.9500 .
C10 C14 1.390(5) .
C10 C11 1.391(5) .
C11 C12 1.375(5) .
C11 H11 0.9500 .
C12 N3 1.321(5) .
C12 H12 0.9500 .
C13 N3 1.331(5) .
C13 C14 1.390(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.336(4) .
C15 C16 1.418(5) .
C15 H15 0.9500 .
C16 C17 1.356(5) .
C16 H16 0.9500 .
C17 C18 1.425(5) .
C17 H17 0.9500 .
C18 C19 1.394(5) .
C18 N4 1.406(4) .
C19 C20 1.400(5) .
C19 C24 1.518(4) .
C20 N5 1.396(4) .
C20 C21 1.417(5) .
C21 C22 1.362(5) .
C21 H21 0.9500 .
C22 C23 1.411(6) .
C22 H22 0.9500 .
C23 N5 1.339(5) .
C23 H23 0.9500 .
C24 C28 1.367(5) .
C24 C25 1.376(5) .
C25 C26 1.400(5) .
C25 H25 0.9500 .
C26 N6 1.327(5) .
C26 H26 0.9500 .
C27 N6 1.324(5) .
C27 C28 1.378(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.331(5) .
C29 C30 1.421(5) .
C29 H29 0.9500 .
C30 C31 1.364(6) .
C30 H30 0.9500 .
C31 C32 1.407(5) .
C31 H31 0.9500 .
C32 C33 1.393(5) .
C32 N7 1.395(4) .
C33 C34 1.400(5) .
C33 C38 1.506(5) .
C34 N8 1.405(4) .
C34 C35 1.417(5) .
C35 C36 1.358(6) .
C35 H35 0.9500 .
C36 C37 1.394(6) .
C36 H36 0.9500 .
C37 N8 1.326(4) .
C37 H37 0.9500 .
C38 C42 1.372(6) .
C38 C39 1.383(6) .
C39 C40 1.372(6) .
C39 H39 0.9500 .
C40 N9 1.332(6) .
C40 H40 0.9500 .
C41 N9 1.299(6) .
C41 C42 1.428(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag2 2.268(4) 8_556
N6 Ag1 2.284(3) 8_556
N9 Ag2 2.242(4) 3_545
N9 Ag1 2.309(4) 3_545
P1 F3 1.416(4) .
P1 F4 1.418(4) .
P1 F1 1.524(3) .
P1 F2 1.547(3) .
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
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.8(4) . .
C1 C2 C3 C4 -1.3(4) . .
C2 C3 C4 C5 -179.1(4) . .
C2 C3 C4 N1 1.3(4) . .
N1 C4 C5 C6 0.1(6) . .
C3 C4 C5 C6 -179.4(4) . .
N1 C4 C5 C10 179.8(3) . .
C3 C4 C5 C10 0.2(5) . .
C4 C5 C6 N2 4.5(6) . .
C10 C5 C6 N2 -175.2(3) . .
C4 C5 C6 C7 -175.6(3) . .
C10 C5 C6 C7 4.7(5) . .
C5 C6 C7 C8 -179.6(3) . .
N2 C6 C7 C8 0.3(4) . .
C6 C7 C8 C9 0.0(4) . .
C7 C8 C9 N2 -0.4(4) . .
C4 C5 C10 C14 -115.9(4) . .
C6 C5 C10 C14 63.8(4) . .
C4 C5 C10 C11 63.8(4) . .
C6 C5 C10 C11 -116.5(4) . .
C14 C10 C11 C12 -0.3(5) . .
C5 C10 C11 C12 180.0(3) . .
C10 C11 C12 N3 -1.0(6) . .
N3 C13 C14 C10 0.4(5) . .
C11 C10 C14 C13 0.5(5) . .
C5 C10 C14 C13 -179.7(3) . .
N4 C15 C16 C17 0.2(4) . .
C15 C16 C17 C18 0.0(4) . .
C16 C17 C18 C19 -176.8(3) . .
C16 C17 C18 N4 -0.1(4) . .
N4 C18 C19 C20 -4.4(6) . .
C17 C18 C19 C20 171.8(4) . .
N4 C18 C19 C24 175.9(3) . .
C17 C18 C19 C24 -7.9(5) . .
C18 C19 C20 N5 0.6(6) . .
C24 C19 C20 N5 -179.7(3) . .
C18 C19 C20 C21 179.3(4) . .
C24 C19 C20 C21 -1.0(6) . .
N5 C20 C21 C22 -0.1(4) . .
C19 C20 C21 C22 -178.9(4) . .
C20 C21 C22 C23 0.1(5) . .
C21 C22 C23 N5 0.0(5) . .
C18 C19 C24 C28 -70.2(5) . .
C20 C19 C24 C28 110.1(4) . .
C18 C19 C24 C25 111.5(4) . .
C20 C19 C24 C25 -68.3(5) . .
C28 C24 C25 C26 -0.1(6) . .
C19 C24 C25 C26 178.2(3) . .
C24 C25 C26 N6 -1.1(6) . .
C25 C24 C28 C27 1.4(6) . .
C19 C24 C28 C27 -176.9(4) . .
N6 C27 C28 C24 -1.6(6) . .
N7 C29 C30 C31 1.8(5) . .
C29 C30 C31 C32 -2.0(5) . .
C30 C31 C32 C33 -179.0(4) . .
C30 C31 C32 N7 1.5(5) . .
N7 C32 C33 C34 -0.4(7) . .
C31 C32 C33 C34 -179.7(4) . .
N7 C32 C33 C38 179.3(4) . .
C31 C32 C33 C38 -0.1(6) . .
C32 C33 C34 N8 1.5(7) . .
C38 C33 C34 N8 -178.1(4) . .
C32 C33 C34 C35 -175.8(4) . .
C38 C33 C34 C35 4.6(6) . .
C33 C34 C35 C36 176.7(4) . .
N8 C34 C35 C36 -0.9(5) . .
C34 C35 C36 C37 1.3(6) . .
C35 C36 C37 N8 -1.3(6) . .
C32 C33 C38 C42 65.8(5) . .
C34 C33 C38 C42 -114.5(4) . .
C32 C33 C38 C39 -110.8(5) . .
C34 C33 C38 C39 68.8(5) . .
C42 C38 C39 C40 1.7(6) . .
C33 C38 C39 C40 178.4(4) . .
C38 C39 C40 N9 -1.1(7) . .
C39 C38 C42 C41 -1.6(6) . .
C33 C38 C42 C41 -178.3(4) . .
N9 C41 C42 C38 0.9(6) . .
C2 C1 N1 C4 0.0(4) . .
C2 C1 N1 Ga1 -171.3(2) . .
C5 C4 N1 C1 179.6(3) . .
C3 C4 N1 C1 -0.8(4) . .
C5 C4 N1 Ga1 -9.3(5) . .
C3 C4 N1 Ga1 170.3(2) . .
N4 Ga1 N1 C1 -90.0(3) . .
N8 Ga1 N1 C1 0.1(3) . .
N7 Ga1 N1 C1 88.8(3) . .
N2 Ga1 N1 C1 179.7(3) . .
N4 Ga1 N1 C4 100.5(3) . .
N8 Ga1 N1 C4 -169.3(3) . .
N7 Ga1 N1 C4 -80.7(3) . .
N2 Ga1 N1 C4 10.3(3) . .
C8 C9 N2 C6 0.6(4) . .
C8 C9 N2 Ga1 179.5(2) . .
C5 C6 N2 C9 179.4(3) . .
C7 C6 N2 C9 -0.6(4) . .
C5 C6 N2 Ga1 0.5(5) . .
C7 C6 N2 Ga1 -179.4(2) . .
N5 Ga1 N2 C9 -5.9(3) . .
N4 Ga1 N2 C9 83.5(3) . .
N7 Ga1 N2 C9 -96.7(3) . .
N1 Ga1 N2 C9 175.3(3) . .
N5 Ga1 N2 C6 172.8(3) . .
N4 Ga1 N2 C6 -97.9(3) . .
N7 Ga1 N2 C6 82.0(3) . .
N1 Ga1 N2 C6 -6.1(3) . .
C11 C12 N3 C13 1.8(6) . .
C11 C12 N3 Ag1 -165.5(3) . .
C11 C12 N3 Ag2 -143.9(3) . .
C14 C13 N3 C12 -1.5(5) . .
C14 C13 N3 Ag1 165.6(3) . .
C14 C13 N3 Ag2 152.0(3) . .
N6 Ag1 N3 C12 -162.1(3) 8_455 .
N9 Ag1 N3 C12 55.6(3) 3_455 .
F3 Ag1 N3 C12 -51.0(3) . .
N6 Ag1 N3 C13 31.1(3) 8_455 .
N9 Ag1 N3 C13 -111.2(3) 3_455 .
F3 Ag1 N3 C13 142.2(3) . .
N6 Ag1 N3 Ag2 72.0(2) 8_455 .
N9 Ag1 N3 Ag2 -70.3(2) 3_455 .
F3 Ag1 N3 Ag2 -177.0(2) . .
N9 Ag2 N3 C12 9.4(5) 3_455 .
N6 Ag2 N3 C12 -135.4(3) 8_455 .
N9 Ag2 N3 C13 -139.4(3) 3_455 .
N6 Ag2 N3 C13 75.9(3) 8_455 .
N9 Ag2 N3 Ag1 76.0(3) 3_455 .
N6 Ag2 N3 Ag1 -68.7(3) 8_455 .
C16 C15 N4 C18 -0.3(4) . .
C16 C15 N4 Ga1 178.4(2) . .
C19 C18 N4 C15 177.1(3) . .
C17 C18 N4 C15 0.2(4) . .
C19 C18 N4 Ga1 -1.5(5) . .
C17 C18 N4 Ga1 -178.4(2) . .
N5 Ga1 N4 C15 -171.3(3) . .
N8 Ga1 N4 C15 -80.8(3) . .
N1 Ga1 N4 C15 10.5(3) . .
N2 Ga1 N4 C15 99.3(3) . .
N5 Ga1 N4 C18 7.0(3) . .
N8 Ga1 N4 C18 97.5(3) . .
N1 Ga1 N4 C18 -171.1(3) . .
N2 Ga1 N4 C18 -82.3(3) . .
C22 C23 N5 C20 -0.1(4) . .
C22 C23 N5 Ga1 170.2(3) . .
C19 C20 N5 C23 179.0(3) . .
C21 C20 N5 C23 0.1(4) . .
C19 C20 N5 Ga1 8.9(5) . .
C21 C20 N5 Ga1 -170.0(2) . .
N4 Ga1 N5 C23 -178.8(3) . .
N8 Ga1 N5 C23 91.1(3) . .
N7 Ga1 N5 C23 2.4(3) . .
N2 Ga1 N5 C23 -88.5(3) . .
N4 Ga1 N5 C20 -10.6(3) . .
N8 Ga1 N5 C20 -100.7(3) . .
N7 Ga1 N5 C20 170.7(3) . .
N2 Ga1 N5 C20 79.8(3) . .
C28 C27 N6 C26 0.3(6) . .
C28 C27 N6 Ag2 -171.3(3) . 8_556
C28 C27 N6 Ag1 172.7(3) . 8_556
C25 C26 N6 C27 1.0(6) . .
C25 C26 N6 Ag2 174.7(3) . 8_556
C25 C26 N6 Ag1 -170.8(3) . 8_556
C30 C29 N7 C32 -0.8(5) . .
C30 C29 N7 Ga1 -176.9(3) . .
C33 C32 N7 C29 -179.9(4) . .
C31 C32 N7 C29 -0.4(4) . .
C33 C32 N7 Ga1 -3.9(6) . .
C31 C32 N7 Ga1 175.5(3) . .
N5 Ga1 N7 C29 -89.2(3) . .
N8 Ga1 N7 C29 -179.7(3) . .
N1 Ga1 N7 C29 88.9(3) . .
N2 Ga1 N7 C29 0.1(3) . .
N5 Ga1 N7 C32 95.5(3) . .
N8 Ga1 N7 C32 5.0(3) . .
N1 Ga1 N7 C32 -86.4(3) . .
N2 Ga1 N7 C32 -175.1(3) . .
C36 C37 N8 C34 0.7(5) . .
C36 C37 N8 Ga1 -178.6(3) . .
C33 C34 N8 C37 -177.6(4) . .
C35 C34 N8 C37 0.1(5) . .
C33 C34 N8 Ga1 1.7(6) . .
C35 C34 N8 Ga1 179.5(3) . .
N5 Ga1 N8 C37 84.5(3) . .
N4 Ga1 N8 C37 -4.9(3) . .
N7 Ga1 N8 C37 175.3(3) . .
N1 Ga1 N8 C37 -96.7(3) . .
N5 Ga1 N8 C34 -94.8(3) . .
N4 Ga1 N8 C34 175.9(3) . .
N7 Ga1 N8 C34 -4.0(3) . .
N1 Ga1 N8 C34 84.1(3) . .
C42 C41 N9 C40 -0.2(6) . .
C42 C41 N9 Ag2 175.1(4) . 3_545
C42 C41 N9 Ag1 176.4(3) . 3_545
C39 C40 N9 C41 0.3(7) . .
C39 C40 N9 Ag2 -172.5(4) . 3_545
C39 C40 N9 Ag1 -176.3(3) . 3_545
F4 P1 F3 Ag1 20.5(5) . .
F1 P1 F3 Ag1 149.3(2) . .
F2 P1 F3 Ag1 -109.6(3) . .
N3 Ag1 F3 P1 20.8(3) . .
N6 Ag1 F3 P1 150.8(3) 8_455 .
N9 Ag1 F3 P1 -99.9(3) 3_455 .
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
1 -0.007 -0.024 -0.009 5139.6 1069.0
