#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333482.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_4333482
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 In N9, C F3 O3 S'
_chemical_formula_sum            'C43 H30 Ag F3 In N9 O3 S'
_chemical_formula_weight         1032.51
_chemical_name_common            MOF-In/AgOTf-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                 114.487(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.160(15)
_cell_length_b                   13.208(7)
_cell_length_c                   34.044(17)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.72
_cell_volume                     12751(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            54737
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.96628
_exptl_absorpt_correction_T_min  0.79983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         13046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0828
_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)+(0.1207P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                8490
_reflns_number_total             13046
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7016159sup1.cif
_cod_data_source_block           jrs134-sqz
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4333482
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_assembly
_atom_site_disorder_group
Ag1 Ag 0.76847(2) 0.20684(5) 0.269120(18) 0.0499(2) Uani 1 1 d . . .
In1 In 0.440590(15) 0.45877(3) 0.087830(14) 0.02619(14) Uani 1 1 d . . .
C1 C 0.5082(3) 0.6339(6) 0.1435(2) 0.054(2) Uani 1 1 d . . .
H1 H 0.4835 0.6817 0.1308 0.065 Uiso 1 1 calc R . .
C2 C 0.5515(3) 0.6553(6) 0.1776(3) 0.054(2) Uani 1 1 d . . .
H2 H 0.5606 0.7173 0.1930 0.064 Uiso 1 1 calc R . .
C3 C 0.5789(3) 0.5682(5) 0.1847(2) 0.0444(19) Uani 1 1 d . . .
H3 H 0.6107 0.5601 0.2049 0.053 Uiso 1 1 calc R . .
C4 C 0.5502(2) 0.4943(5) 0.1559(2) 0.0302(15) Uani 1 1 d . . .
C5 C 0.5622(2) 0.3936(5) 0.1530(2) 0.0281(14) Uani 1 1 d . . .
C6 C 0.5352(2) 0.3153(4) 0.1254(2) 0.0278(14) Uani 1 1 d . . .
C7 C 0.5506(3) 0.2172(5) 0.1212(2) 0.0340(16) Uani 1 1 d . . .
H7 H 0.5810 0.1889 0.1370 0.041 Uiso 1 1 calc R . .
C8 C 0.5123(3) 0.1706(5) 0.0892(2) 0.0443(19) Uani 1 1 d . . .
H8 H 0.5116 0.1032 0.0792 0.053 Uiso 1 1 calc R . .
C9 C 0.4752(3) 0.2384(5) 0.0742(2) 0.0344(16) Uani 1 1 d . . .
H9 H 0.4447 0.2244 0.0524 0.041 Uiso 1 1 calc R . .
C10 C 0.6111(2) 0.3622(5) 0.1834(2) 0.0361(16) Uani 1 1 d . . .
C11 C 0.6183(2) 0.2919(5) 0.2157(2) 0.0329(15) Uani 1 1 d . . .
H11 H 0.5921 0.2631 0.2191 0.039 Uiso 1 1 calc R . .
C12 C 0.6647(3) 0.2632(6) 0.2434(2) 0.0381(17) Uani 1 1 d . . .
H12 H 0.6689 0.2155 0.2656 0.046 Uiso 1 1 calc R . .
C13 C 0.6958(3) 0.3700(6) 0.2094(2) 0.048(2) Uani 1 1 d . . .
H13 H 0.7228 0.3983 0.2074 0.057 Uiso 1 1 calc R . .
C14 C 0.6513(3) 0.4028(6) 0.1809(2) 0.050(2) Uani 1 1 d . . .
H14 H 0.6482 0.4526 0.1597 0.060 Uiso 1 1 calc R . .
C15 C 0.4736(2) 0.5933(5) 0.0271(2) 0.0336(16) Uani 1 1 d . . .
H15 H 0.4961 0.6266 0.0518 0.040 Uiso 1 1 calc R . .
C16 C 0.4664(3) 0.6140(6) -0.0154(2) 0.0410(18) Uani 1 1 d . . .
H16 H 0.4829 0.6626 -0.0245 0.049 Uiso 1 1 calc R . .
C17 C 0.4319(3) 0.5524(6) -0.0411(2) 0.0418(19) Uani 1 1 d . . .
H17 H 0.4194 0.5501 -0.0717 0.050 Uiso 1 1 calc R . .
C18 C 0.4170(2) 0.4904(5) -0.0142(2) 0.0279(14) Uani 1 1 d . . .
C19 C 0.3815(2) 0.4188(5) -0.02713(19) 0.0341(16) Uani 1 1 d . . .
C20 C 0.3642(3) 0.3616(6) -0.0026(2) 0.0438(18) Uani 1 1 d . . .
C21 C 0.3272(3) 0.2910(6) -0.0172(3) 0.061(3) Uani 1 1 d . . .
H21 H 0.3100 0.2699 -0.0462 0.073 Uiso 1 1 calc R . .
C22 C 0.3202(3) 0.2571(8) 0.0186(3) 0.074(3) Uani 1 1 d . . .
H22 H 0.2970 0.2106 0.0187 0.089 Uiso 1 1 calc R . .
C23 C 0.3546(3) 0.3064(6) 0.0541(3) 0.048(2) Uani 1 1 d . . .
H23 H 0.3589 0.2952 0.0830 0.057 Uiso 1 1 calc R . .
C24 C 0.3571(3) 0.3971(6) -0.0753(2) 0.0419(18) Uani 1 1 d . . .
C25 C 0.3155(3) 0.4429(6) -0.1007(2) 0.0427(18) Uani 1 1 d . . .
H25 H 0.3021 0.4924 -0.0889 0.051 Uiso 1 1 calc R . .
C26 C 0.2930(3) 0.4166(7) -0.1438(2) 0.0468(19) Uani 1 1 d . . .
H26 H 0.2643 0.4496 -0.1612 0.056 Uiso 1 1 calc R . .
C27 C 0.3519(3) 0.3052(7) -0.1379(3) 0.066(3) Uani 1 1 d . . .
H27 H 0.3653 0.2586 -0.1509 0.079 Uiso 1 1 calc R . .
C28 C 0.3767(3) 0.3281(6) -0.0940(3) 0.059(3) Uani 1 1 d . . .
H28 H 0.4062 0.2971 -0.0774 0.071 Uiso 1 1 calc R . .
C29 C 0.3789(4) 0.6581(8) 0.0587(3) 0.083(4) Uani 1 1 d . . .
H29 H 0.3870 0.6629 0.0348 0.100 Uiso 1 1 calc R . .
C30 C 0.3491(4) 0.7242(9) 0.0669(3) 0.102(5) Uani 1 1 d . . .
H30 H 0.3350 0.7832 0.0507 0.122 Uiso 1 1 calc R . .
C31 C 0.3436(4) 0.6893(7) 0.1022(3) 0.080(4) Uani 1 1 d . . .
H31 H 0.3239 0.7175 0.1145 0.096 Uiso 1 1 calc R . .
C32 C 0.3729(3) 0.6032(6) 0.1171(2) 0.0414(18) Uani 1 1 d . . .
C33 C 0.3782(2) 0.5424(5) 0.1525(2) 0.0340(15) Uani 1 1 d . . .
C34 C 0.4036(2) 0.4511(5) 0.1658(2) 0.0354(16) Uani 1 1 d . . .
C35 C 0.4096(3) 0.3905(6) 0.2020(2) 0.050(2) Uani 1 1 d . . .
H35 H 0.3963 0.4040 0.2220 0.059 Uiso 1 1 calc R . .
C36 C 0.4375(3) 0.3093(6) 0.2035(3) 0.059(3) Uani 1 1 d . . .
H36 H 0.4473 0.2566 0.2244 0.071 Uiso 1 1 calc R . .
C37 C 0.4485(3) 0.3203(6) 0.1682(2) 0.050(2) Uani 1 1 d . . .
H37 H 0.4676 0.2741 0.1612 0.059 Uiso 1 1 calc R . .
C38 C 0.3534(3) 0.5778(6) 0.1796(2) 0.0390(17) Uani 1 1 d . . .
C39 C 0.3646(3) 0.6676(6) 0.2013(2) 0.0448(19) Uani 1 1 d . . .
H39 H 0.3890 0.7086 0.1999 0.054 Uiso 1 1 calc R . .
C40 C 0.3405(3) 0.6993(6) 0.2255(2) 0.0470(19) Uani 1 1 d . . .
H40 H 0.3493 0.7615 0.2408 0.056 Uiso 1 1 calc R . .
C41 C 0.2930(3) 0.5589(7) 0.2064(3) 0.056(2) Uani 1 1 d . . .
H41 H 0.2669 0.5221 0.2066 0.067 Uiso 1 1 calc R . .
C42 C 0.3182(3) 0.5198(6) 0.1829(3) 0.058(2) Uani 1 1 d . . .
H42 H 0.3108 0.4549 0.1697 0.070 Uiso 1 1 calc R . .
N1 N 0.5062(2) 0.5376(4) 0.13121(18) 0.0368(14) Uani 1 1 d . . .
N2 N 0.48902(19) 0.3285(4) 0.09548(17) 0.0318(13) Uani 1 1 d . . .
N3 N 0.7019(2) 0.2987(5) 0.24012(19) 0.0434(15) Uani 1 1 d . . .
N4 N 0.44430(18) 0.5198(4) 0.02852(16) 0.0262(12) Uani 1 1 d . . .
N5 N 0.3806(2) 0.3707(5) 0.04297(18) 0.0421(15) Uani 1 1 d . . .
N6 N 0.3102(2) 0.3462(5) -0.1620(2) 0.0510(17) Uani 1 1 d . . .
N7 N 0.3948(2) 0.5858(5) 0.08947(18) 0.0363(14) Uani 1 1 d . . .
N8 N 0.4289(2) 0.4040(5) 0.14491(18) 0.0421(15) Uani 1 1 d . . .
N9 N 0.3055(2) 0.6455(5) 0.2280(2) 0.0496(17) Uani 1 1 d . . .
S1 S 0.82816(7) 0.48488(15) 0.27012(7) 0.0463(5) Uani 1 1 d . . .
C43 C 0.8751(6) 0.4792(14) 0.2543(6) 0.077(5) Uiso 0.710(7) 1 d P A 1
O1 O 0.8191(4) 0.3826(8) 0.2778(3) 0.055(3) Uiso 0.710(7) 1 d P A 1
O2 O 0.8449(3) 0.5539(6) 0.3078(3) 0.052(2) Uiso 0.710(7) 1 d P A 1
O3 O 0.7907(3) 0.5309(6) 0.2329(3) 0.046(2) Uiso 0.710(7) 1 d P A 1
F1 F 0.8670(4) 0.4294(8) 0.2200(4) 0.110(3) Uiso 0.710(7) 1 d P A 1
F2 F 0.9136(4) 0.4287(9) 0.2862(4) 0.111(4) Uiso 0.710(7) 1 d P A 1
F3 F 0.8963(3) 0.5710(6) 0.2550(3) 0.069(2) Uiso 0.710(7) 1 d P A 1
C44 C 0.8858(10) 0.500(2) 0.2728(10) 0.037(6) Uiso 0.290(7) 1 d P A 2
O4 O 0.8333(7) 0.3846(13) 0.2901(6) 0.025(4) Uiso 0.290(7) 1 d P A 2
O5 O 0.7993(11) 0.553(2) 0.2658(10) 0.101(9) Uiso 0.290(7) 1 d P A 2
O6 O 0.8072(9) 0.465(2) 0.2224(9) 0.085(8) Uiso 0.290(7) 1 d P A 2
F4 F 0.9043(6) 0.4128(12) 0.2594(6) 0.049(4) Uiso 0.290(7) 1 d P A 2
F5 F 0.9119(9) 0.5316(19) 0.3083(9) 0.110(3) Uiso 0.290(7) 1 d P A 2
F6 F 0.8807(7) 0.5680(15) 0.2309(7) 0.066(5) Uiso 0.290(7) 1 d P 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
In In -0.7276 1.3100 '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 130.5(2) . 8_556
N3 Ag1 N9 121.8(2) . 3_545
N6 Ag1 N9 107.7(2) 8_556 3_545
N5 In1 N7 92.7(2) . .
N5 In1 N4 84.8(2) . .
N7 In1 N4 91.41(19) . .
N5 In1 N1 173.9(2) . .
N7 In1 N1 93.0(2) . .
N4 In1 N1 93.1(2) . .
N5 In1 N2 90.7(2) . .
N7 In1 N2 172.41(19) . .
N4 In1 N2 95.65(18) . .
N1 In1 N2 83.8(2) . .
N5 In1 N8 92.0(2) . .
N7 In1 N8 83.4(2) . .
N4 In1 N8 173.8(2) . .
N1 In1 N8 90.6(2) . .
N2 In1 N8 89.7(2) . .
N1 C1 C2 110.9(7) . .
N1 C1 H1 124.5 . .
C2 C1 H1 124.5 . .
C3 C2 C1 106.8(7) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 106.6(7) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
C5 C4 N1 124.9(6) . .
C5 C4 C3 126.7(6) . .
N1 C4 C3 108.4(6) . .
C4 C5 C6 129.7(6) . .
C4 C5 C10 116.0(6) . .
C6 C5 C10 114.3(5) . .
N2 C6 C7 109.6(6) . .
N2 C6 C5 123.1(6) . .
C7 C6 C5 127.2(6) . .
C8 C7 C6 105.6(6) . .
C8 C7 H7 127.2 . .
C6 C7 H7 127.2 . .
C9 C8 C7 108.7(6) . .
C9 C8 H8 125.7 . .
C7 C8 H8 125.7 . .
N2 C9 C8 109.7(6) . .
N2 C9 H9 125.2 . .
C8 C9 H9 125.2 . .
C11 C10 C14 116.9(6) . .
C11 C10 C5 121.1(6) . .
C14 C10 C5 122.0(6) . .
C10 C11 C12 119.7(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N3 C12 C11 123.2(6) . .
N3 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N3 C13 C14 122.3(7) . .
N3 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C10 119.7(7) . .
C13 C14 H14 120.2 . .
C10 C14 H14 120.2 . .
N4 C15 C16 111.0(7) . .
N4 C15 H15 124.5 . .
C16 C15 H15 124.5 . .
C17 C16 C15 107.2(6) . .
C17 C16 H16 126.4 . .
C15 C16 H16 126.4 . .
C16 C17 C18 108.3(6) . .
C16 C17 H17 125.9 . .
C18 C17 H17 125.9 . .
C19 C18 N4 125.6(5) . .
C19 C18 C17 127.8(6) . .
N4 C18 C17 106.6(6) . .
C18 C19 C20 129.8(6) . .
C18 C19 C24 116.7(6) . .
C20 C19 C24 113.5(7) . .
C19 C20 C21 128.1(7) . .
C19 C20 N5 123.7(7) . .
C21 C20 N5 108.1(7) . .
C22 C21 C20 108.0(8) . .
C22 C21 H21 126.0 . .
C20 C21 H21 126.0 . .
C21 C22 C23 105.3(7) . .
C21 C22 H22 127.4 . .
C23 C22 H22 127.4 . .
N5 C23 C22 112.9(8) . .
N5 C23 H23 123.5 . .
C22 C23 H23 123.5 . .
C25 C24 C28 118.9(6) . .
C25 C24 C19 121.1(6) . .
C28 C24 C19 120.0(6) . .
C24 C25 C26 119.5(7) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N6 C26 C25 122.5(7) . .
N6 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
N6 C27 C28 122.4(7) . .
N6 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C24 C28 C27 118.5(7) . .
C24 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
N7 C29 C30 110.7(8) . .
N7 C29 H29 124.7 . .
C30 C29 H29 124.7 . .
C31 C30 C29 107.6(8) . .
C31 C30 H30 126.2 . .
C29 C30 H30 126.2 . .
C30 C31 C32 106.8(7) . .
C30 C31 H31 126.6 . .
C32 C31 H31 126.6 . .
N7 C32 C33 124.8(6) . .
N7 C32 C31 108.4(7) . .
C33 C32 C31 126.8(7) . .
C32 C33 C34 128.2(6) . .
C32 C33 C38 116.2(6) . .
C34 C33 C38 115.6(6) . .
N8 C34 C33 125.0(6) . .
N8 C34 C35 106.9(6) . .
C33 C34 C35 128.1(7) . .
C36 C35 C34 109.2(7) . .
C36 C35 H35 125.4 . .
C34 C35 H35 125.4 . .
C35 C36 C37 105.4(7) . .
C35 C36 H36 127.3 . .
C37 C36 H36 127.3 . .
N8 C37 C36 112.4(7) . .
N8 C37 H37 123.8 . .
C36 C37 H37 123.8 . .
C39 C38 C42 118.3(7) . .
C39 C38 C33 121.4(7) . .
C42 C38 C33 120.4(7) . .
C38 C39 C40 120.1(8) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
N9 C40 C39 122.4(8) . .
N9 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
N9 C41 C42 121.3(7) . .
N9 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C38 C42 C41 118.9(8) . .
C38 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C1 N1 C4 107.2(6) . .
C1 N1 In1 124.5(5) . .
C4 N1 In1 127.5(4) . .
C9 N2 C6 106.4(5) . .
C9 N2 In1 124.1(5) . .
C6 N2 In1 128.9(4) . .
C12 N3 C13 118.2(7) . .
C12 N3 Ag1 117.5(5) . .
C13 N3 Ag1 121.4(5) . .
C15 N4 C18 106.9(5) . .
C15 N4 In1 125.8(4) . .
C18 N4 In1 127.2(4) . .
C23 N5 C20 105.6(7) . .
C23 N5 In1 125.7(5) . .
C20 N5 In1 128.4(5) . .
C27 N6 C26 118.1(7) . .
C27 N6 Ag1 120.4(5) . 8_455
C26 N6 Ag1 121.5(5) . 8_455
C29 N7 C32 106.4(6) . .
C29 N7 In1 123.3(5) . .
C32 N7 In1 130.0(4) . .
C37 N8 C34 106.1(6) . .
C37 N8 In1 125.3(5) . .
C34 N8 In1 128.5(5) . .
C41 N9 C40 118.8(7) . .
C41 N9 Ag1 122.4(6) . 3_455
C40 N9 Ag1 118.8(5) . 3_455
O5 S1 O1 121.3(14) . .
O5 S1 O3 46.4(14) . .
O1 S1 O3 114.1(5) . .
O5 S1 O4 130.0(16) . .
O1 S1 O4 18.5(8) . .
O3 S1 O4 132.5(8) . .
O5 S1 O2 68.6(15) . .
O1 S1 O2 116.7(5) . .
O3 S1 O2 111.5(5) . .
O4 S1 O2 102.8(8) . .
O5 S1 O6 91.8(18) . .
O1 S1 O6 90.0(11) . .
O3 S1 O6 45.5(10) . .
O4 S1 O6 104.9(12) . .
O2 S1 O6 152.2(11) . .
O5 S1 C43 130.8(15) . .
O1 S1 C43 105.6(7) . .
O3 S1 C43 102.8(7) . .
O4 S1 C43 99.2(9) . .
O2 S1 C43 104.5(7) . .
O6 S1 C43 72.9(12) . .
O5 S1 C44 126.9(17) . .
O1 S1 C44 111.6(10) . .
O3 S1 C44 115.4(10) . .
O4 S1 C44 99.4(12) . .
O2 S1 C44 84.3(11) . .
O6 S1 C44 93.0(14) . .
C43 S1 C44 20.8(10) . .
F1 C43 F3 112.5(15) . .
F1 C43 F2 104.2(15) . .
F3 C43 F2 98.9(13) . .
F1 C43 S1 115.4(13) . .
F3 C43 S1 114.3(12) . .
F2 C43 S1 109.7(12) . .
F5 C44 F4 113(3) . .
F5 C44 F6 117(3) . .
F4 C44 F6 94.1(19) . .
F5 C44 S1 109(2) . .
F4 C44 S1 115(2) . .
F6 C44 S1 106.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.248(6) .
Ag1 N6 2.270(6) 8_556
Ag1 N9 2.299(6) 3_545
In1 N5 2.194(6) .
In1 N7 2.219(5) .
In1 N4 2.221(5) .
In1 N1 2.223(6) .
In1 N2 2.232(6) .
In1 N8 2.241(6) .
C1 N1 1.333(9) .
C1 C2 1.396(11) .
C1 H1 0.9500 .
C2 C3 1.392(10) .
C2 H2 0.9500 .
C3 C4 1.409(10) .
C3 H3 0.9500 .
C4 C5 1.397(9) .
C4 N1 1.399(8) .
C5 C6 1.416(9) .
C5 C10 1.504(9) .
C6 N2 1.386(8) .
C6 C7 1.410(9) .
C7 C8 1.383(10) .
C7 H7 0.9500 .
C8 C9 1.381(10) .
C8 H8 0.9500 .
C9 N2 1.367(8) .
C9 H9 0.9500 .
C10 C11 1.383(10) .
C10 C14 1.397(11) .
C11 C12 1.414(10) .
C11 H11 0.9500 .
C12 N3 1.296(9) .
C12 H12 0.9500 .
C13 N3 1.360(9) .
C13 C14 1.392(10) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.346(8) .
C15 C16 1.398(10) .
C15 H15 0.9500 .
C16 C17 1.344(11) .
C16 H16 0.9500 .
C17 C18 1.439(9) .
C17 H17 0.9500 .
C18 C19 1.381(10) .
C18 N4 1.401(8) .
C19 C20 1.389(10) .
C19 C24 1.522(9) .
C20 C21 1.403(11) .
C20 N5 1.425(9) .
C21 C22 1.395(13) .
C21 H21 0.9500 .
C22 C23 1.400(12) .
C22 H22 0.9500 .
C23 N5 1.332(9) .
C23 H23 0.9500 .
C24 C25 1.367(10) .
C24 C28 1.388(10) .
C25 C26 1.381(10) .
C25 H25 0.9500 .
C26 N6 1.346(10) .
C26 H26 0.9500 .
C27 N6 1.331(10) .
C27 C28 1.401(11) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.349(10) .
C29 C30 1.383(12) .
C29 H29 0.9500 .
C30 C31 1.363(13) .
C30 H30 0.9500 .
C31 C32 1.414(11) .
C31 H31 0.9500 .
C32 N7 1.391(9) .
C32 C33 1.399(10) .
C33 C34 1.410(10) .
C33 C38 1.505(9) .
C34 N8 1.406(9) .
C34 C35 1.415(10) .
C35 C36 1.368(11) .
C35 H35 0.9500 .
C36 C37 1.387(11) .
C36 H36 0.9500 .
C37 N8 1.350(9) .
C37 H37 0.9500 .
C38 C39 1.365(10) .
C38 C42 1.379(10) .
C39 C40 1.389(10) .
C39 H39 0.9500 .
C40 N9 1.335(10) .
C40 H40 0.9500 .
C41 N9 1.328(11) .
C41 C42 1.430(11) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag1 2.270(6) 8_455
N9 Ag1 2.299(6) 3_455
S1 O5 1.23(3) .
S1 O1 1.427(10) .
S1 O3 1.453(8) .
S1 O4 1.467(18) .
S1 O2 1.481(8) .
S1 O6 1.50(3) .
S1 C43 1.756(17) .
S1 C44 1.77(3) .
C43 F1 1.27(2) .
C43 F3 1.377(19) .
C43 F2 1.41(2) .
C44 F5 1.22(4) .
C44 F4 1.44(3) .
C44 F6 1.64(4) .
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 4.0(11) . .
C1 C2 C3 C4 -2.9(10) . .
C2 C3 C4 C5 -176.7(7) . .
C2 C3 C4 N1 1.0(9) . .
N1 C4 C5 C6 1.9(11) . .
C3 C4 C5 C6 179.2(7) . .
N1 C4 C5 C10 -178.4(6) . .
C3 C4 C5 C10 -1.0(10) . .
C4 C5 C6 N2 -1.4(11) . .
C10 C5 C6 N2 178.9(6) . .
C4 C5 C6 C7 173.8(7) . .
C10 C5 C6 C7 -5.9(10) . .
N2 C6 C7 C8 -1.9(8) . .
C5 C6 C7 C8 -177.6(7) . .
C6 C7 C8 C9 0.6(8) . .
C7 C8 C9 N2 0.9(8) . .
C4 C5 C10 C11 114.4(7) . .
C6 C5 C10 C11 -65.9(8) . .
C4 C5 C10 C14 -65.1(9) . .
C6 C5 C10 C14 114.6(8) . .
C14 C10 C11 C12 -1.2(10) . .
C5 C10 C11 C12 179.2(6) . .
C10 C11 C12 N3 -0.9(11) . .
N3 C13 C14 C10 0.2(13) . .
C11 C10 C14 C13 1.5(11) . .
C5 C10 C14 C13 -178.9(7) . .
N4 C15 C16 C17 0.2(8) . .
C15 C16 C17 C18 -0.5(8) . .
C16 C17 C18 C19 177.9(6) . .
C16 C17 C18 N4 0.7(7) . .
N4 C18 C19 C20 0.8(11) . .
C17 C18 C19 C20 -175.9(7) . .
N4 C18 C19 C24 -178.7(6) . .
C17 C18 C19 C24 4.6(10) . .
C18 C19 C20 C21 178.5(8) . .
C24 C19 C20 C21 -2.0(12) . .
C18 C19 C20 N5 2.2(12) . .
C24 C19 C20 N5 -178.3(6) . .
C19 C20 C21 C22 -176.1(8) . .
N5 C20 C21 C22 0.6(10) . .
C20 C21 C22 C23 -1.9(11) . .
C21 C22 C23 N5 2.8(11) . .
C18 C19 C24 C25 -96.9(9) . .
C20 C19 C24 C25 83.5(9) . .
C18 C19 C24 C28 84.4(9) . .
C20 C19 C24 C28 -95.2(9) . .
C28 C24 C25 C26 2.6(12) . .
C19 C24 C25 C26 -176.1(7) . .
C24 C25 C26 N6 0.7(12) . .
C25 C24 C28 C27 -2.6(14) . .
C19 C24 C28 C27 176.1(9) . .
N6 C27 C28 C24 -0.8(16) . .
N7 C29 C30 C31 -3.8(16) . .
C29 C30 C31 C32 3.2(15) . .
C30 C31 C32 N7 -1.6(13) . .
C30 C31 C32 C33 -179.5(10) . .
N7 C32 C33 C34 -3.9(13) . .
C31 C32 C33 C34 173.6(9) . .
N7 C32 C33 C38 176.9(7) . .
C31 C32 C33 C38 -5.5(13) . .
C32 C33 C34 N8 0.0(12) . .
C38 C33 C34 N8 179.2(6) . .
C32 C33 C34 C35 179.0(8) . .
C38 C33 C34 C35 -1.8(11) . .
N8 C34 C35 C36 0.3(9) . .
C33 C34 C35 C36 -178.9(8) . .
C34 C35 C36 C37 -0.2(11) . .
C35 C36 C37 N8 0.1(11) . .
C32 C33 C38 C39 -62.9(10) . .
C34 C33 C38 C39 117.8(8) . .
C32 C33 C38 C42 116.9(9) . .
C34 C33 C38 C42 -62.4(10) . .
C42 C38 C39 C40 -0.9(12) . .
C33 C38 C39 C40 178.9(7) . .
C38 C39 C40 N9 -1.1(12) . .
C39 C38 C42 C41 4.1(13) . .
C33 C38 C42 C41 -175.7(8) . .
N9 C41 C42 C38 -5.7(14) . .
C2 C1 N1 C4 -3.4(9) . .
C2 C1 N1 In1 167.2(6) . .
C5 C4 N1 C1 179.2(7) . .
C3 C4 N1 C1 1.4(8) . .
C5 C4 N1 In1 9.0(9) . .
C3 C4 N1 In1 -168.7(5) . .
N5 In1 N1 C1 152.5(19) . .
N7 In1 N1 C1 -8.9(6) . .
N4 In1 N1 C1 82.7(6) . .
N2 In1 N1 C1 178.1(6) . .
N8 In1 N1 C1 -92.3(6) . .
N5 In1 N1 C4 -39(2) . .
N7 In1 N1 C4 159.7(5) . .
N4 In1 N1 C4 -108.7(5) . .
N2 In1 N1 C4 -13.3(5) . .
N8 In1 N1 C4 76.3(5) . .
C8 C9 N2 C6 -2.0(7) . .
C8 C9 N2 In1 -174.0(5) . .
C7 C6 N2 C9 2.5(7) . .
C5 C6 N2 C9 178.4(6) . .
C7 C6 N2 In1 173.9(4) . .
C5 C6 N2 In1 -10.2(9) . .
N5 In1 N2 C9 1.6(5) . .
N7 In1 N2 C9 118.3(16) . .
N4 In1 N2 C9 -83.2(5) . .
N1 In1 N2 C9 -175.8(5) . .
N8 In1 N2 C9 93.6(5) . .
N5 In1 N2 C6 -168.5(5) . .
N7 In1 N2 C6 -51.8(18) . .
N4 In1 N2 C6 106.6(5) . .
N1 In1 N2 C6 14.1(5) . .
N8 In1 N2 C6 -76.5(5) . .
C11 C12 N3 C13 2.7(11) . .
C11 C12 N3 Ag1 -158.1(5) . .
C14 C13 N3 C12 -2.3(12) . .
C14 C13 N3 Ag1 157.7(6) . .
N6 Ag1 N3 C12 -58.6(6) 8_556 .
N9 Ag1 N3 C12 119.7(5) 3_545 .
N6 Ag1 N3 C13 141.3(6) 8_556 .
N9 Ag1 N3 C13 -40.4(7) 3_545 .
C16 C15 N4 C18 0.3(7) . .
C16 C15 N4 In1 -179.5(4) . .
C19 C18 N4 C15 -177.9(6) . .
C17 C18 N4 C15 -0.6(7) . .
C19 C18 N4 In1 1.9(9) . .
C17 C18 N4 In1 179.2(4) . .
N5 In1 N4 C15 175.1(5) . .
N7 In1 N4 C15 82.5(5) . .
N1 In1 N4 C15 -10.6(5) . .
N2 In1 N4 C15 -94.8(5) . .
N8 In1 N4 C15 115.8(19) . .
N5 In1 N4 C18 -4.7(5) . .
N7 In1 N4 C18 -97.3(5) . .
N1 In1 N4 C18 169.6(5) . .
N2 In1 N4 C18 85.5(5) . .
N8 In1 N4 C18 -64(2) . .
C22 C23 N5 C20 -2.4(9) . .
C22 C23 N5 In1 -176.9(6) . .
C19 C20 N5 C23 178.0(7) . .
C21 C20 N5 C23 1.1(9) . .
C19 C20 N5 In1 -7.8(11) . .
C21 C20 N5 In1 175.3(6) . .
N7 In1 N5 C23 -88.2(6) . .
N4 In1 N5 C23 -179.3(6) . .
N1 In1 N5 C23 110(2) . .
N2 In1 N5 C23 85.0(6) . .
N8 In1 N5 C23 -4.7(6) . .
N7 In1 N5 C20 98.7(6) . .
N4 In1 N5 C20 7.5(6) . .
N1 In1 N5 C20 -63(2) . .
N2 In1 N5 C20 -88.1(6) . .
N8 In1 N5 C20 -177.9(6) . .
C28 C27 N6 C26 4.0(15) . .
C28 C27 N6 Ag1 -173.5(8) . 8_455
C25 C26 N6 C27 -4.1(13) . .
C25 C26 N6 Ag1 173.4(6) . 8_455
C30 C29 N7 C32 2.8(13) . .
C30 C29 N7 In1 176.7(8) . .
C33 C32 N7 C29 177.2(9) . .
C31 C32 N7 C29 -0.7(11) . .
C33 C32 N7 In1 3.8(11) . .
C31 C32 N7 In1 -174.1(7) . .
N5 In1 N7 C29 -81.5(8) . .
N4 In1 N7 C29 3.4(8) . .
N1 In1 N7 C29 96.6(8) . .
N2 In1 N7 C29 162.0(15) . .
N8 In1 N7 C29 -173.1(8) . .
N5 In1 N7 C32 90.9(7) . .
N4 In1 N7 C32 175.8(6) . .
N1 In1 N7 C32 -91.0(7) . .
N2 In1 N7 C32 -26(2) . .
N8 In1 N7 C32 -0.7(6) . .
C36 C37 N8 C34 0.1(10) . .
C36 C37 N8 In1 175.6(6) . .
C33 C34 N8 C37 179.0(7) . .
C35 C34 N8 C37 -0.2(8) . .
C33 C34 N8 In1 3.7(10) . .
C35 C34 N8 In1 -175.6(5) . .
N5 In1 N8 C37 90.2(7) . .
N7 In1 N8 C37 -177.3(7) . .
N4 In1 N8 C37 149.1(17) . .
N1 In1 N8 C37 -84.3(7) . .
N2 In1 N8 C37 -0.5(7) . .
N5 In1 N8 C34 -95.3(6) . .
N7 In1 N8 C34 -2.8(6) . .
N4 In1 N8 C34 -36(2) . .
N1 In1 N8 C34 90.2(6) . .
N2 In1 N8 C34 174.0(6) . .
C42 C41 N9 C40 3.7(13) . .
C42 C41 N9 Ag1 -176.7(7) . 3_455
C39 C40 N9 C41 -0.4(12) . .
C39 C40 N9 Ag1 -180.0(6) . 3_455
O5 S1 C43 F1 -101(2) . .
O1 S1 C43 F1 61.5(15) . .
O3 S1 C43 F1 -58.3(14) . .
O4 S1 C43 F1 79.3(15) . .
O2 S1 C43 F1 -174.8(12) . .
O6 S1 C43 F1 -23.6(16) . .
C44 S1 C43 F1 172(4) . .
O5 S1 C43 F3 32(3) . .
O1 S1 C43 F3 -165.8(12) . .
O3 S1 C43 F3 74.4(14) . .
O4 S1 C43 F3 -148.0(14) . .
O2 S1 C43 F3 -42.1(14) . .
O6 S1 C43 F3 109.2(17) . .
C44 S1 C43 F3 -56(3) . .
O5 S1 C43 F2 142(2) . .
O1 S1 C43 F2 -55.8(15) . .
O3 S1 C43 F2 -175.6(12) . .
O4 S1 C43 F2 -38.0(16) . .
O2 S1 C43 F2 67.9(13) . .
O6 S1 C43 F2 -140.9(18) . .
C44 S1 C43 F2 54(3) . .
O5 S1 C44 F5 76(3) . .
O1 S1 C44 F5 -98(2) . .
O3 S1 C44 F5 130(2) . .
O4 S1 C44 F5 -84(2) . .
O2 S1 C44 F5 18(2) . .
O6 S1 C44 F5 171(2) . .
C43 S1 C44 F5 -175(5) . .
O5 S1 C44 F4 -154(2) . .
O1 S1 C44 F4 31(2) . .
O3 S1 C44 F4 -101(2) . .
O4 S1 C44 F4 46(2) . .
O2 S1 C44 F4 148(2) . .
O6 S1 C44 F4 -60(2) . .
C43 S1 C44 F4 -45(3) . .
O5 S1 C44 F6 -51(3) . .
O1 S1 C44 F6 134.2(15) . .
O3 S1 C44 F6 2(2) . .
O4 S1 C44 F6 148.6(17) . .
O2 S1 C44 F6 -109.3(18) . .
O6 S1 C44 F6 43(2) . .
C43 S1 C44 F6 58(3) . .
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 -0.005 0.410 0.036 5621.5 1406.3
