#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333483.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_4333483
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_moiety         'C42 H30 Ag Ga N9, F6 P'
_chemical_formula_sum            'C42 H30 Ag F6 Ga N9 P'
_chemical_formula_weight         983.31
_chemical_name_common            MOF-Ga/AgPF₆-1d
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.172(18)
_cell_length_b                   12.563(8)
_cell_length_c                   33.70(2)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.84
_cell_volume                     11504(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69660
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.91306
_exptl_absorpt_correction_T_min  0.70640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11739
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0713
_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)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                6815
_reflns_number_total             11739
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7016159sup1.cif
_cod_data_source_block           jrs135-sqz
_cod_original_cell_volume        11505(13)
_cod_database_code               4333483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Ag1 Ag 0.719690(17) 0.26191(5) 0.363267(13) 0.0686(2) Uani 1 1 d . . .
Ga1 Ga 0.566351(19) 0.01180(4) 0.615103(16) 0.03977(17) Uani 1 1 d . . .
C1 C 0.52950(18) -0.1058(4) 0.54225(15) 0.0430(12) Uani 1 1 d . . .
H1 H 0.5074 -0.1471 0.5577 0.052 Uiso 1 1 calc R . .
C2 C 0.53464(19) -0.1135(5) 0.50075(16) 0.0507(14) Uani 1 1 d . . .
H2 H 0.5168 -0.1599 0.4837 0.061 Uiso 1 1 calc R . .
C3 C 0.56970(18) -0.0423(5) 0.48943(16) 0.0502(14) Uani 1 1 d . . .
H3 H 0.5810 -0.0299 0.4632 0.060 Uiso 1 1 calc R . .
C4 C 0.58614(18) 0.0097(4) 0.52430(15) 0.0440(13) Uani 1 1 d . . .
C5 C 0.62412(17) 0.0848(4) 0.52736(14) 0.0420(12) Uani 1 1 d . . .
C6 C 0.64417(18) 0.1262(4) 0.56276(15) 0.0458(12) Uani 1 1 d . . .
C7 C 0.6830(2) 0.1984(5) 0.5666(2) 0.0687(18) Uani 1 1 d . . .
H7 H 0.7005 0.2315 0.5455 0.082 Uiso 1 1 calc R . .
C8 C 0.6910(3) 0.2124(6) 0.6057(2) 0.082(2) Uani 1 1 d . . .
H8 H 0.7164 0.2536 0.6174 0.098 Uiso 1 1 calc R . .
C9 C 0.6544(2) 0.1545(6) 0.62603(19) 0.0678(18) Uani 1 1 d . . .
H9 H 0.6500 0.1545 0.6540 0.081 Uiso 1 1 calc R . .
C10 C 0.64523(19) 0.1246(4) 0.49020(15) 0.0500(13) Uani 1 1 d . . .
C11 C 0.69413(18) 0.0997(5) 0.47942(16) 0.0542(14) Uani 1 1 d . . .
H11 H 0.7137 0.0555 0.4960 0.065 Uiso 1 1 calc R . .
C12 C 0.7132(2) 0.1400(5) 0.44474(16) 0.0525(14) Uani 1 1 d . . .
H12 H 0.7459 0.1215 0.4375 0.063 Uiso 1 1 calc R . .
C13 C 0.6417(2) 0.2293(4) 0.43030(17) 0.0520(14) Uani 1 1 d . . .
H13 H 0.6235 0.2759 0.4136 0.062 Uiso 1 1 calc R . .
C14 C 0.6190(2) 0.1893(5) 0.46419(15) 0.0527(14) Uani 1 1 d . . .
H14 H 0.5855 0.2061 0.4696 0.063 Uiso 1 1 calc R . .
C15 C 0.5509(2) 0.1425(5) 0.69050(17) 0.0562(15) Uani 1 1 d . . .
H15 H 0.5314 0.1927 0.6765 0.067 Uiso 1 1 calc R . .
C16 C 0.5606(2) 0.1472(6) 0.73114(18) 0.0663(18) Uani 1 1 d . . .
H16 H 0.5492 0.1997 0.7492 0.080 Uiso 1 1 calc R . .
C17 C 0.5892(2) 0.0628(5) 0.73962(17) 0.0687(18) Uani 1 1 d . . .
H17 H 0.6013 0.0440 0.7651 0.082 Uiso 1 1 calc R . .
C18 C 0.59794(18) 0.0069(4) 0.70370(14) 0.0454(13) Uani 1 1 d . . .
C19 C 0.6252(2) -0.0845(5) 0.69829(15) 0.0518(14) Uani 1 1 d . . .
C20 C 0.63303(19) -0.1410(4) 0.66280(15) 0.0501(13) Uani 1 1 d . . .
C21 C 0.6639(2) -0.2295(5) 0.6570(2) 0.0710(19) Uani 1 1 d . . .
H21 H 0.6834 -0.2636 0.6767 0.085 Uiso 1 1 calc R . .
C22 C 0.6605(2) -0.2575(5) 0.6178(2) 0.0700(19) Uani 1 1 d . . .
H22 H 0.6770 -0.3143 0.6048 0.084 Uiso 1 1 calc R . .
C23 C 0.6278(2) -0.1853(5) 0.60108(16) 0.0566(15) Uani 1 1 d . . .
H23 H 0.6186 -0.1856 0.5739 0.068 Uiso 1 1 calc R . .
C24 C 0.6505(3) -0.1265(5) 0.73473(17) 0.0653(17) Uani 1 1 d . . .
C25 C 0.6383(3) -0.2241(6) 0.7491(2) 0.092(3) Uani 1 1 d . . .
H25 H 0.6150 -0.2673 0.7357 0.110 Uiso 1 1 calc R . .
C26 C 0.6610(3) -0.2600(6) 0.7843(2) 0.091(3) Uani 1 1 d . . .
H26 H 0.6527 -0.3286 0.7941 0.109 Uiso 1 1 calc R . .
C27 C 0.7057(3) -0.1066(7) 0.78978(18) 0.079(2) Uani 1 1 d . . .
H27 H 0.7293 -0.0655 0.8038 0.094 Uiso 1 1 calc R . .
C28 C 0.6853(2) -0.0642(5) 0.75473(16) 0.0612(16) Uani 1 1 d . . .
H28 H 0.6948 0.0039 0.7451 0.073 Uiso 1 1 calc R . .
C29 C 0.5047(2) -0.1779(4) 0.64238(16) 0.0505(14) Uani 1 1 d . . .
H29 H 0.5329 -0.2228 0.6426 0.061 Uiso 1 1 calc R . .
C30 C 0.4577(2) -0.2098(5) 0.65449(19) 0.0610(16) Uani 1 1 d . . .
H30 H 0.4482 -0.2783 0.6637 0.073 Uiso 1 1 calc R . .
C31 C 0.4280(2) -0.1216(5) 0.65038(17) 0.0570(15) Uani 1 1 d . . .
H31 H 0.3939 -0.1177 0.6565 0.068 Uiso 1 1 calc R . .
C32 C 0.45729(18) -0.0384(4) 0.63555(15) 0.0451(13) Uani 1 1 d . . .
C33 C 0.44175(19) 0.0669(4) 0.62643(14) 0.0452(13) Uani 1 1 d . . .
C34 C 0.47104(18) 0.1485(4) 0.61087(14) 0.0430(12) Uani 1 1 d . . .
C35 C 0.4552(2) 0.2509(4) 0.59979(16) 0.0506(14) Uani 1 1 d . . .
H35 H 0.4226 0.2777 0.6014 0.061 Uiso 1 1 calc R . .
C36 C 0.4952(2) 0.3038(5) 0.58651(17) 0.0606(16) Uani 1 1 d . . .
H36 H 0.4960 0.3749 0.5770 0.073 Uiso 1 1 calc R . .
C37 C 0.5352(2) 0.2343(4) 0.58945(16) 0.0472(13) Uani 1 1 d . . .
H37 H 0.5679 0.2520 0.5820 0.057 Uiso 1 1 calc R . .
C38 C 0.3898(2) 0.0924(5) 0.63345(15) 0.0520(14) Uani 1 1 d . . .
C39 C 0.37634(19) 0.1652(4) 0.66219(14) 0.0440(12) Uani 1 1 d . . .
H39 H 0.4005 0.1970 0.6787 0.053 Uiso 1 1 calc R . .
C40 C 0.32680(19) 0.1913(5) 0.66666(15) 0.0480(13) Uani 1 1 d . . .
H40 H 0.3180 0.2402 0.6869 0.058 Uiso 1 1 calc R . .
C41 C 0.3045(2) 0.0781(5) 0.61711(17) 0.0556(14) Uani 1 1 d . . .
H41 H 0.2794 0.0458 0.6016 0.067 Uiso 1 1 calc R . .
C42 C 0.35327(18) 0.0467(5) 0.61050(15) 0.0490(13) Uani 1 1 d . . .
H42 H 0.3610 -0.0047 0.5908 0.059 Uiso 1 1 calc R . .
N1 N 0.56028(14) -0.0320(4) 0.55682(12) 0.0427(10) Uani 1 1 d . . .
N2 N 0.62736(15) 0.1004(3) 0.60069(12) 0.0466(10) Uani 1 1 d . . .
N3 N 0.68712(17) 0.2054(4) 0.42041(14) 0.0553(12) Uani 1 1 d . . .
N4 N 0.57274(14) 0.0582(4) 0.67378(12) 0.0447(10) Uani 1 1 d . . .
N5 N 0.61116(14) -0.1162(3) 0.62724(11) 0.0416(10) Uani 1 1 d . . .
N6 N 0.6933(2) -0.2023(5) 0.80422(15) 0.0749(17) Uani 1 1 d . . .
N7 N 0.50511(14) -0.0767(3) 0.63045(12) 0.0421(10) Uani 1 1 d . . .
N8 N 0.52183(14) 0.1411(3) 0.60393(12) 0.0428(10) Uani 1 1 d . . .
N9 N 0.29112(15) 0.1509(4) 0.64393(12) 0.0443(11) Uani 1 1 d . . .
P1 P 0.65642(19) 0.5285(4) 0.37570(16) 0.0446(13) Uani 0.540(9) 1 d PD A 1
F1 F 0.6505(3) 0.4176(6) 0.3613(3) 0.073(2) Uani 0.540(9) 1 d PD A 1
F2 F 0.7029(3) 0.5446(8) 0.3496(3) 0.090(3) Uani 0.540(9) 1 d PD A 1
F3 F 0.6644(3) 0.6343(5) 0.3982(2) 0.073(2) Uani 0.540(9) 1 d PD A 1
F4 F 0.6092(3) 0.5092(8) 0.4045(2) 0.090(3) Uani 0.540(9) 1 d PD A 1
F5 F 0.6888(6) 0.4953(13) 0.4174(5) 0.224(6) Uani 0.540(9) 1 d PD A 1
F6 F 0.6231(7) 0.5776(16) 0.3445(6) 0.224(6) Uani 0.540(9) 1 d PD A 1
P2 P 0.6583(4) 0.5114(7) 0.3649(3) 0.105(4) Uani 0.460(9) 1 d PDU A 2
F7 F 0.6303(7) 0.4124(10) 0.3552(4) 0.156(6) Uani 0.460(9) 1 d PDU A 2
F8 F 0.6815(8) 0.5054(18) 0.3248(6) 0.292(11) Uani 0.460(9) 1 d PDU A 2
F9 F 0.6969(7) 0.5876(11) 0.3784(5) 0.156(6) Uani 0.460(9) 1 d PDU A 2
F10 F 0.6206(8) 0.534(2) 0.4018(6) 0.292(11) Uani 0.460(9) 1 d PDU A 2
F11 F 0.6887(2) 0.4534(5) 0.4029(2) 0.0507(19) Uani 0.460(9) 1 d PDU A 2
F12 F 0.6217(3) 0.5860(7) 0.3447(3) 0.0507(19) Uani 0.460(9) 1 d PDU A 2
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'
Ag Ag -0.8971 1.1015 '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'
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 N9 126.23(16) . 4_556
N3 Ag1 N6 122.13(19) . 7
N9 Ag1 N6 110.10(18) 4_556 7
N1 Ga1 N2 89.07(17) . .
N1 Ga1 N5 91.61(15) . .
N2 Ga1 N5 89.61(18) . .
N1 Ga1 N8 89.40(16) . .
N2 Ga1 N8 90.18(17) . .
N5 Ga1 N8 178.96(16) . .
N1 Ga1 N7 91.75(16) . .
N2 Ga1 N7 179.18(17) . .
N5 Ga1 N7 90.34(17) . .
N8 Ga1 N7 89.86(17) . .
N1 Ga1 N4 179.21(18) . .
N2 Ga1 N4 90.33(17) . .
N5 Ga1 N4 88.89(16) . .
N8 Ga1 N4 90.10(17) . .
N7 Ga1 N4 88.85(17) . .
N1 C1 C2 110.4(5) . .
N1 C1 H1 124.8 . .
C2 C1 H1 124.8 . .
C3 C2 C1 107.6(5) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 106.9(5) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 N1 124.2(5) . .
C5 C4 C3 127.1(5) . .
N1 C4 C3 108.5(5) . .
C4 C5 C6 126.5(5) . .
C4 C5 C10 117.1(5) . .
C6 C5 C10 116.4(5) . .
N2 C6 C7 108.3(5) . .
N2 C6 C5 124.2(5) . .
C7 C6 C5 127.5(5) . .
C8 C7 C6 107.2(5) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.1(6) . .
C7 C8 H8 126.4 . .
C9 C8 H8 126.4 . .
N2 C9 C8 110.2(6) . .
N2 C9 H9 124.9 . .
C8 C9 H9 124.9 . .
C14 C10 C11 116.7(5) . .
C14 C10 C5 122.4(5) . .
C11 C10 C5 120.8(5) . .
C12 C11 C10 119.4(5) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N3 C12 C11 122.6(5) . .
N3 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
N3 C13 C14 122.9(5) . .
N3 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C10 C14 C13 120.0(5) . .
C10 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N4 C15 C16 111.3(5) . .
N4 C15 H15 124.3 . .
C16 C15 H15 124.3 . .
C17 C16 C15 106.5(5) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.8(5) . .
C16 C17 H17 126.1 . .
C18 C17 H17 126.1 . .
C19 C18 N4 124.0(5) . .
C19 C18 C17 128.0(5) . .
N4 C18 C17 108.0(5) . .
C18 C19 C20 127.9(5) . .
C18 C19 C24 115.5(5) . .
C20 C19 C24 116.6(5) . .
N5 C20 C21 108.5(5) . .
N5 C20 C19 124.2(5) . .
C21 C20 C19 127.4(5) . .
C22 C21 C20 107.2(5) . .
C22 C21 H21 126.4 . .
C20 C21 H21 126.4 . .
C21 C22 C23 105.5(5) . .
C21 C22 H22 127.3 . .
C23 C22 H22 127.3 . .
N5 C23 C22 112.2(5) . .
N5 C23 H23 123.9 . .
C22 C23 H23 123.9 . .
C25 C24 C28 119.9(6) . .
C25 C24 C19 119.7(6) . .
C28 C24 C19 120.4(6) . .
C24 C25 C26 118.8(7) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N6 C26 C25 122.8(7) . .
N6 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
N6 C27 C28 123.0(7) . .
N6 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C24 C28 C27 117.2(6) . .
C24 C28 H28 121.4 . .
C27 C28 H28 121.4 . .
N7 C29 C30 111.6(5) . .
N7 C29 H29 124.2 . .
C30 C29 H29 124.2 . .
C31 C30 C29 106.0(5) . .
C31 C30 H30 127.0 . .
C29 C30 H30 127.0 . .
C30 C31 C32 107.5(5) . .
C30 C31 H31 126.2 . .
C32 C31 H31 126.2 . .
N7 C32 C31 108.4(5) . .
N7 C32 C33 124.8(5) . .
C31 C32 C33 126.9(5) . .
C34 C33 C32 126.4(5) . .
C34 C33 C38 116.6(5) . .
C32 C33 C38 117.0(5) . .
C33 C34 N8 125.0(5) . .
C33 C34 C35 126.5(5) . .
N8 C34 C35 108.5(5) . .
C36 C35 C34 107.0(5) . .
C36 C35 H35 126.5 . .
C34 C35 H35 126.5 . .
C35 C36 C37 107.2(5) . .
C35 C36 H36 126.4 . .
C37 C36 H36 126.4 . .
N8 C37 C36 111.4(5) . .
N8 C37 H37 124.3 . .
C36 C37 H37 124.3 . .
C39 C38 C42 118.4(5) . .
C39 C38 C33 120.8(5) . .
C42 C38 C33 120.7(5) . .
C38 C39 C40 119.2(5) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
N9 C40 C39 123.4(5) . .
N9 C40 H40 118.3 . .
C39 C40 H40 118.3 . .
N9 C41 C42 123.9(5) . .
N9 C41 H41 118.1 . .
C42 C41 H41 118.1 . .
C38 C42 C41 118.3(5) . .
C38 C42 H42 120.9 . .
C41 C42 H42 120.9 . .
C1 N1 C4 106.5(4) . .
C1 N1 Ga1 126.0(3) . .
C4 N1 Ga1 127.5(4) . .
C9 N2 C6 107.0(5) . .
C9 N2 Ga1 125.2(4) . .
C6 N2 Ga1 127.3(3) . .
C13 N3 C12 118.3(5) . .
C13 N3 Ag1 121.2(4) . .
C12 N3 Ag1 120.3(4) . .
C15 N4 C18 106.4(4) . .
C15 N4 Ga1 126.0(4) . .
C18 N4 Ga1 127.5(4) . .
C23 N5 C20 106.6(4) . .
C23 N5 Ga1 125.8(3) . .
C20 N5 Ga1 127.3(3) . .
C26 N6 C27 118.3(6) . .
C26 N6 Ag1 118.7(5) . 7_556
C27 N6 Ag1 122.8(5) . 7_556
C29 N7 C32 106.5(4) . .
C29 N7 Ga1 126.5(3) . .
C32 N7 Ga1 126.5(4) . .
C37 N8 C34 105.9(4) . .
C37 N8 Ga1 127.3(3) . .
C34 N8 Ga1 126.8(3) . .
C40 N9 C41 116.8(4) . .
C40 N9 Ag1 120.4(4) . 4_456
C41 N9 Ag1 119.7(3) . 4_456
F1 P1 F6 95.2(9) . .
F1 P1 F3 169.4(5) . .
F6 P1 F3 94.3(9) . .
F1 P1 F2 91.5(7) . .
F6 P1 F2 92.4(9) . .
F3 P1 F2 92.9(6) . .
F1 P1 F4 88.2(6) . .
F6 P1 F4 90.1(9) . .
F3 P1 F4 87.0(6) . .
F2 P1 F4 177.5(5) . .
F1 P1 F5 95.5(6) . .
F6 P1 F5 167.2(10) . .
F3 P1 F5 74.6(6) . .
F2 P1 F5 94.5(8) . .
F4 P1 F5 83.1(7) . .
F9 P2 F8 90.6(11) . .
F9 P2 F7 163.7(11) . .
F8 P2 F7 88.6(10) . .
F9 P2 F12 101.5(9) . .
F8 P2 F12 84.4(11) . .
F7 P2 F12 94.7(8) . .
F9 P2 F10 95.7(11) . .
F8 P2 F10 164.0(15) . .
F7 P2 F10 89.4(11) . .
F12 P2 F10 80.0(11) . .
F9 P2 F11 72.7(7) . .
F8 P2 F11 117.3(12) . .
F7 P2 F11 93.2(8) . .
F12 P2 F11 157.1(8) . .
F10 P2 F11 78.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.235(5) .
Ag1 N9 2.241(4) 4_556
Ag1 N6 2.244(5) 7
Ga1 N1 2.047(4) .
Ga1 N2 2.055(4) .
Ga1 N5 2.058(4) .
Ga1 N8 2.060(4) .
Ga1 N7 2.067(4) .
Ga1 N4 2.069(4) .
C1 N1 1.342(6) .
C1 C2 1.409(7) .
C1 H1 0.9500 .
C2 C3 1.361(7) .
C2 H2 0.9500 .
C3 C4 1.417(7) .
C3 H3 0.9500 .
C4 C5 1.401(7) .
C4 N1 1.404(6) .
C5 C6 1.411(7) .
C5 C10 1.466(7) .
C6 N2 1.396(6) .
C6 C7 1.396(8) .
C7 C8 1.349(9) .
C7 H7 0.9500 .
C8 C9 1.408(8) .
C8 H8 0.9500 .
C9 N2 1.316(7) .
C9 H9 0.9500 .
C10 C14 1.392(7) .
C10 C11 1.413(7) .
C11 C12 1.375(7) .
C11 H11 0.9500 .
C12 N3 1.360(7) .
C12 H12 0.9500 .
C13 N3 1.313(7) .
C13 C14 1.393(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.339(7) .
C15 C16 1.396(8) .
C15 H15 0.9500 .
C16 C17 1.346(8) .
C16 H16 0.9500 .
C17 C18 1.420(8) .
C17 H17 0.9500 .
C18 C19 1.378(7) .
C18 N4 1.379(6) .
C19 C20 1.407(7) .
C19 C24 1.504(7) .
C20 N5 1.374(6) .
C20 C21 1.406(8) .
C21 C22 1.371(9) .
C21 H21 0.9500 .
C22 C23 1.389(7) .
C22 H22 0.9500 .
C23 N5 1.317(7) .
C23 H23 0.9500 .
C24 C25 1.359(9) .
C24 C28 1.401(8) .
C25 C26 1.411(9) .
C25 H25 0.9500 .
C26 N6 1.322(9) .
C26 H26 0.9500 .
C27 N6 1.340(9) .
C27 C28 1.409(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.333(7) .
C29 C30 1.401(8) .
C29 H29 0.9500 .
C30 C31 1.378(8) .
C30 H30 0.9500 .
C31 C32 1.406(7) .
C31 H31 0.9500 .
C32 N7 1.396(6) .
C32 C33 1.423(7) .
C33 C34 1.400(7) .
C33 C38 1.466(7) .
C34 N8 1.403(6) .
C34 C35 1.406(7) .
C35 C36 1.350(8) .
C35 H35 0.9500 .
C36 C37 1.398(7) .
C36 H36 0.9500 .
C37 N8 1.320(6) .
C37 H37 0.9500 .
C38 C39 1.382(7) .
C38 C42 1.384(7) .
C39 C40 1.394(7) .
C39 H39 0.9500 .
C40 N9 1.335(6) .
C40 H40 0.9500 .
C41 N9 1.336(7) .
C41 C42 1.402(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag1 2.244(5) 7_556
N9 Ag1 2.241(4) 4_456
P1 F1 1.484(8) .
P1 F6 1.518(12) .
P1 F3 1.544(8) .
P1 F2 1.552(8) .
P1 F4 1.628(8) .
P1 F5 1.711(13) .
P2 F9 1.490(12) .
P2 F8 1.493(14) .
P2 F7 1.495(12) .
P2 F12 1.527(10) .
P2 F10 1.636(14) .
P2 F11 1.688(10) .
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 0.1(6) . .
C1 C2 C3 C4 -0.2(6) . .
C2 C3 C4 C5 175.9(5) . .
C2 C3 C4 N1 0.2(5) . .
N1 C4 C5 C6 3.4(8) . .
C3 C4 C5 C6 -171.6(5) . .
N1 C4 C5 C10 -176.5(4) . .
C3 C4 C5 C10 8.4(7) . .
C4 C5 C6 N2 -2.4(8) . .
C10 C5 C6 N2 177.5(5) . .
C4 C5 C6 C7 177.8(5) . .
C10 C5 C6 C7 -2.3(8) . .
N2 C6 C7 C8 2.6(7) . .
C5 C6 C7 C8 -177.6(6) . .
C6 C7 C8 C9 -4.3(8) . .
C7 C8 C9 N2 4.6(9) . .
C4 C5 C10 C14 68.5(7) . .
C6 C5 C10 C14 -111.4(6) . .
C4 C5 C10 C11 -112.4(6) . .
C6 C5 C10 C11 67.7(7) . .
C14 C10 C11 C12 0.4(8) . .
C5 C10 C11 C12 -178.7(5) . .
C10 C11 C12 N3 1.4(9) . .
C11 C10 C14 C13 -2.4(9) . .
C5 C10 C14 C13 176.7(5) . .
N3 C13 C14 C10 2.8(9) . .
N4 C15 C16 C17 -0.1(8) . .
C15 C16 C17 C18 1.1(7) . .
C16 C17 C18 C19 -179.8(6) . .
C16 C17 C18 N4 -1.7(7) . .
N4 C18 C19 C20 0.8(9) . .
C17 C18 C19 C20 178.6(6) . .
N4 C18 C19 C24 178.9(5) . .
C17 C18 C19 C24 -3.2(9) . .
C18 C19 C20 N5 -4.6(10) . .
C24 C19 C20 N5 177.3(5) . .
C18 C19 C20 C21 174.8(6) . .
C24 C19 C20 C21 -3.4(9) . .
N5 C20 C21 C22 0.2(7) . .
C19 C20 C21 C22 -179.3(6) . .
C20 C21 C22 C23 0.0(8) . .
C21 C22 C23 N5 -0.2(8) . .
C18 C19 C24 C25 117.3(7) . .
C20 C19 C24 C25 -64.3(9) . .
C18 C19 C24 C28 -60.4(8) . .
C20 C19 C24 C28 118.0(6) . .
C28 C24 C25 C26 0.5(12) . .
C19 C24 C25 C26 -177.3(7) . .
C24 C25 C26 N6 0.8(13) . .
C25 C24 C28 C27 -0.9(10) . .
C19 C24 C28 C27 176.8(6) . .
N6 C27 C28 C24 0.1(9) . .
N7 C29 C30 C31 -1.3(7) . .
C29 C30 C31 C32 0.6(7) . .
C30 C31 C32 N7 0.3(7) . .
C30 C31 C32 C33 179.4(6) . .
N7 C32 C33 C34 0.4(9) . .
C31 C32 C33 C34 -178.5(6) . .
N7 C32 C33 C38 179.4(5) . .
C31 C32 C33 C38 0.5(8) . .
C32 C33 C34 N8 -4.2(8) . .
C38 C33 C34 N8 176.8(5) . .
C32 C33 C34 C35 176.2(5) . .
C38 C33 C34 C35 -2.8(8) . .
C33 C34 C35 C36 179.7(5) . .
N8 C34 C35 C36 0.1(6) . .
C34 C35 C36 C37 0.0(7) . .
C35 C36 C37 N8 0.0(7) . .
C34 C33 C38 C39 -66.9(7) . .
C32 C33 C38 C39 113.9(6) . .
C34 C33 C38 C42 110.9(6) . .
C32 C33 C38 C42 -68.3(7) . .
C42 C38 C39 C40 -1.0(8) . .
C33 C38 C39 C40 176.8(5) . .
C38 C39 C40 N9 -1.3(8) . .
C39 C38 C42 C41 1.2(8) . .
C33 C38 C42 C41 -176.7(5) . .
N9 C41 C42 C38 1.0(9) . .
C2 C1 N1 C4 0.0(5) . .
C2 C1 N1 Ga1 178.8(3) . .
C5 C4 N1 C1 -176.0(4) . .
C3 C4 N1 C1 -0.1(5) . .
C5 C4 N1 Ga1 5.3(7) . .
C3 C4 N1 Ga1 -178.8(3) . .
N2 Ga1 N1 C1 171.4(4) . .
N5 Ga1 N1 C1 81.8(4) . .
N8 Ga1 N1 C1 -98.4(4) . .
N7 Ga1 N1 C1 -8.6(4) . .
N4 Ga1 N1 C1 -148(11) . .
N2 Ga1 N1 C4 -10.1(4) . .
N5 Ga1 N1 C4 -99.7(4) . .
N8 Ga1 N1 C4 80.1(4) . .
N7 Ga1 N1 C4 169.9(4) . .
N4 Ga1 N1 C4 30(12) . .
C8 C9 N2 C6 -2.9(7) . .
C8 C9 N2 Ga1 -175.5(5) . .
C7 C6 N2 C9 0.3(6) . .
C5 C6 N2 C9 -179.5(5) . .
C7 C6 N2 Ga1 172.6(4) . .
C5 C6 N2 Ga1 -7.2(7) . .
N1 Ga1 N2 C9 -178.0(5) . .
N5 Ga1 N2 C9 -86.3(5) . .
N8 Ga1 N2 C9 92.6(5) . .
N7 Ga1 N2 C9 0(12) . .
N4 Ga1 N2 C9 2.5(5) . .
N1 Ga1 N2 C6 11.0(4) . .
N5 Ga1 N2 C6 102.6(4) . .
N8 Ga1 N2 C6 -78.4(4) . .
N7 Ga1 N2 C6 -171(67) . .
N4 Ga1 N2 C6 -168.5(4) . .
C14 C13 N3 C12 -1.0(8) . .
C14 C13 N3 Ag1 175.2(4) . .
C11 C12 N3 C13 -1.1(8) . .
C11 C12 N3 Ag1 -177.3(4) . .
N9 Ag1 N3 C13 127.9(4) 4_556 .
N6 Ag1 N3 C13 -67.7(5) 7 .
N9 Ag1 N3 C12 -56.0(5) 4_556 .
N6 Ag1 N3 C12 108.4(5) 7 .
C16 C15 N4 C18 -0.9(7) . .
C16 C15 N4 Ga1 176.3(4) . .
C19 C18 N4 C15 179.8(5) . .
C17 C18 N4 C15 1.6(6) . .
C19 C18 N4 Ga1 2.6(8) . .
C17 C18 N4 Ga1 -175.6(4) . .
N1 Ga1 N4 C15 52(12) . .
N2 Ga1 N4 C15 91.8(5) . .
N5 Ga1 N4 C15 -178.6(5) . .
N8 Ga1 N4 C15 1.6(5) . .
N7 Ga1 N4 C15 -88.3(5) . .
N1 Ga1 N4 C18 -132(11) . .
N2 Ga1 N4 C18 -91.6(4) . .
N5 Ga1 N4 C18 -2.0(4) . .
N8 Ga1 N4 C18 178.2(4) . .
N7 Ga1 N4 C18 88.4(4) . .
C22 C23 N5 C20 0.3(7) . .
C22 C23 N5 Ga1 175.0(4) . .
C21 C20 N5 C23 -0.3(7) . .
C19 C20 N5 C23 179.2(6) . .
C21 C20 N5 Ga1 -174.8(4) . .
C19 C20 N5 Ga1 4.6(8) . .
N1 Ga1 N5 C23 4.4(5) . .
N2 Ga1 N5 C23 -84.7(5) . .
N8 Ga1 N5 C23 -163(9) . .
N7 Ga1 N5 C23 96.1(5) . .
N4 Ga1 N5 C23 -175.0(5) . .
N1 Ga1 N5 C20 177.9(4) . .
N2 Ga1 N5 C20 88.9(4) . .
N8 Ga1 N5 C20 11(10) . .
N7 Ga1 N5 C20 -90.3(4) . .
N4 Ga1 N5 C20 -1.5(4) . .
C25 C26 N6 C27 -1.5(12) . .
C25 C26 N6 Ag1 173.0(6) . 7_556
C28 C27 N6 C26 1.0(10) . .
C28 C27 N6 Ag1 -173.3(5) . 7_556
C30 C29 N7 C32 1.5(6) . .
C30 C29 N7 Ga1 173.6(4) . .
C31 C32 N7 C29 -1.1(6) . .
C33 C32 N7 C29 179.8(5) . .
C31 C32 N7 Ga1 -173.2(4) . .
C33 C32 N7 Ga1 7.7(7) . .
N1 Ga1 N7 C29 91.0(4) . .
N2 Ga1 N7 C29 -87(12) . .
N5 Ga1 N7 C29 -0.6(4) . .
N8 Ga1 N7 C29 -179.6(4) . .
N4 Ga1 N7 C29 -89.5(4) . .
N1 Ga1 N7 C32 -98.4(4) . .
N2 Ga1 N7 C32 84(12) . .
N5 Ga1 N7 C32 169.9(4) . .
N8 Ga1 N7 C32 -9.0(4) . .
N4 Ga1 N7 C32 81.1(4) . .
C36 C37 N8 C34 0.1(6) . .
C36 C37 N8 Ga1 -178.9(4) . .
C33 C34 N8 C37 -179.8(5) . .
C35 C34 N8 C37 -0.1(6) . .
C33 C34 N8 Ga1 -0.7(7) . .
C35 C34 N8 Ga1 178.9(3) . .
N1 Ga1 N8 C37 -83.7(4) . .
N2 Ga1 N8 C37 5.4(4) . .
N5 Ga1 N8 C37 84(10) . .
N7 Ga1 N8 C37 -175.4(4) . .
N4 Ga1 N8 C37 95.7(4) . .
N1 Ga1 N8 C34 97.5(4) . .
N2 Ga1 N8 C34 -173.4(4) . .
N5 Ga1 N8 C34 -95(10) . .
N7 Ga1 N8 C34 5.8(4) . .
N4 Ga1 N8 C34 -83.1(4) . .
C39 C40 N9 C41 3.4(8) . .
C39 C40 N9 Ag1 -156.6(4) . 4_456
C42 C41 N9 C40 -3.2(8) . .
C42 C41 N9 Ag1 156.9(5) . 4_456
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 -0.009 -0.005 0.000 4753.7 1079.3
