#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304998
loop_
_publ_author_name
'Yixun Zhang'
'Banglin Chen'
'Frank R. Fronczek'
'Andrew W. Maverick'
_publ_section_title
;
A Nanoporous Ag-Fe Mixed-Metal-Organic Framework Exhibiting
Single-Crystal-to-Single-Crystal Transformations upon Guest Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4433
_journal_page_last               4435
_journal_paper_doi               10.1021/ic800183v
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety
'C30 H30 Fe N3 O6, Ag N O3, 2(C6 H4 CL2), 2(C2 H3 N)'
_chemical_formula_sum            'C46 H44 Ag Cl4 Fe N6 O9'
_chemical_formula_weight         1130.39
_chemical_name_common
;
 Silver nitrate-iron(III) pyridylacetylacetonate
 acetonitrile-1,2-dichlorobenzene solvate (1:1:2:2)
;
_chemical_name_systematic
;
 [Nitratosilver][tris-[3-(4-pyridinyl)-2,4-pentanedionato]iron],
 compound with 1,2-dichlorobenzene and acetonitrile (1:2:2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.691(10)
_cell_angle_beta                 98.453(10)
_cell_angle_gamma                90.388(12)
_cell_formula_units_Z            2
_cell_length_a                   10.474(2)
_cell_length_b                   15.215(3)
_cell_length_c                   17.051(4)
_cell_measurement_reflns_used    11069
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2526.0(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21769
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.05
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0012(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.068
_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)+(0.0885P)²+1.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.187
_refine_ls_wR_factor_ref         0.196
_reflns_number_gt                8162
_reflns_number_total             11539
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic800183v-file004_1.cif
_cod_data_source_block           M'MOF1_FeAg-honeycomb-2C6H4Cl2-2CH3CN
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.18190(4) 0.74563(3) 1.22273(2) 0.02880(15) Uani 1 1 d . . .
Fe1 Fe 0.27047(6) 0.38866(5) 0.62991(4) 0.02204(18) Uani 1 1 d . . .
Cl1 Cl 0.75226(17) 0.28431(13) 0.25301(12) 0.0565(4) Uani 1 1 d . . .
Cl2 Cl 0.82235(17) 0.17473(13) 0.38308(11) 0.0554(4) Uani 1 1 d . . .
Cl3 Cl 0.4081(2) 0.35997(16) 0.18723(13) 0.0753(6) Uani 1 1 d . . .
Cl4 Cl 0.2704(2) 0.23416(17) 0.26729(14) 0.0719(6) Uani 1 1 d . . .
O1 O 0.3828(3) 0.4122(2) 0.7398(2) 0.0240(7) Uani 1 1 d . . .
O2 O 0.1425(3) 0.4626(2) 0.6952(2) 0.0253(7) Uani 1 1 d . . .
O3 O 0.3595(3) 0.4986(2) 0.6180(2) 0.0259(7) Uani 1 1 d . . .
O4 O 0.1590(3) 0.3802(2) 0.5219(2) 0.0268(8) Uani 1 1 d . . .
O5 O 0.3962(3) 0.3029(2) 0.5695(2) 0.0265(7) Uani 1 1 d . . .
O6 O 0.1788(3) 0.2719(2) 0.6258(2) 0.0261(7) Uani 1 1 d . . .
O7 O -0.0402(4) 0.6605(3) 1.1711(3) 0.0484(11) Uani 1 1 d . . .
O8 O -0.2333(4) 0.7012(3) 1.1411(3) 0.0533(12) Uani 1 1 d . . .
O9 O -0.0825(6) 0.8064(3) 1.2164(3) 0.0674(15) Uani 1 1 d . . .
N1 N 0.2232(4) 0.6683(3) 1.0926(2) 0.0276(9) Uani 1 1 d . . .
N2 N 0.2185(4) 0.6577(3) 0.3149(3) 0.0284(9) Uani 1 1 d . . .
N3 N 0.2132(4) -0.1098(3) 0.3202(3) 0.0290(10) Uani 1 1 d . . .
N4 N -0.1193(5) 0.7234(4) 1.1765(3) 0.0392(12) Uani 1 1 d . . .
C1 C 0.4729(5) 0.4581(4) 0.8830(3) 0.0329(12) Uani 1 1 d . . .
H1A H 0.4487 0.4123 0.9079 0.049 Uiso 1 1 calc R . .
H1B H 0.4871 0.5202 0.9266 0.049 Uiso 1 1 calc R . .
H1C H 0.5526 0.4406 0.8592 0.049 Uiso 1 1 calc R . .
C2 C 0.3666(5) 0.4598(3) 0.8145(3) 0.0251(10) Uani 1 1 d . . .
C3 C 0.2559(5) 0.5100(4) 0.8352(3) 0.0257(11) Uani 1 1 d . . .
C4 C 0.1477(5) 0.5044(3) 0.7742(3) 0.0255(11) Uani 1 1 d . . .
C5 C 0.0267(5) 0.5501(4) 0.8005(3) 0.0324(12) Uani 1 1 d . . .
H5A H 0.0390 0.6178 0.8142 0.049 Uiso 1 1 calc R . .
H5B H 0.0080 0.5369 0.8502 0.049 Uiso 1 1 calc R . .
H5C H -0.0458 0.5253 0.7542 0.049 Uiso 1 1 calc R . .
C6 C 0.1814(5) 0.5779(4) 1.0573(3) 0.0325(12) Uani 1 1 d . . .
H6 H 0.1422 0.5493 1.0902 0.039 Uiso 1 1 calc R . .
C7 C 0.1925(5) 0.5251(4) 0.9761(3) 0.0326(12) Uani 1 1 d . . .
H7 H 0.1609 0.4615 0.9540 0.039 Uiso 1 1 calc R . .
C8 C 0.2501(4) 0.5640(4) 0.9254(3) 0.0252(11) Uani 1 1 d . . .
C9 C 0.2954(6) 0.6564(4) 0.9627(3) 0.0363(13) Uani 1 1 d . . .
H9 H 0.3369 0.6862 0.9317 0.044 Uiso 1 1 calc R . .
C10 C 0.2809(6) 0.7056(4) 1.0447(3) 0.0390(14) Uani 1 1 d . . .
H10 H 0.3132 0.7690 1.0686 0.047 Uiso 1 1 calc R . .
C11 C 0.4281(5) 0.6216(4) 0.5767(3) 0.0288(11) Uani 1 1 d . . .
H11A H 0.4874 0.6344 0.6299 0.043 Uiso 1 1 calc R . .
H11B H 0.3761 0.6756 0.5798 0.043 Uiso 1 1 calc R . .
H11C H 0.4780 0.6100 0.5303 0.043 Uiso 1 1 calc R . .
C12 C 0.3409(5) 0.5373(4) 0.5617(3) 0.0269(11) Uani 1 1 d . . .
C13 C 0.2458(5) 0.5056(4) 0.4892(3) 0.0245(10) Uani 1 1 d . . .
C14 C 0.1590(5) 0.4282(4) 0.4733(3) 0.0269(11) Uani 1 1 d . . .
C15 C 0.0593(5) 0.3959(4) 0.3954(3) 0.0351(13) Uani 1 1 d . . .
H15A H 0.0069 0.3424 0.3957 0.053 Uiso 1 1 calc R . .
H15B H 0.1023 0.3771 0.3454 0.053 Uiso 1 1 calc R . .
H15C H 0.0034 0.4469 0.3940 0.053 Uiso 1 1 calc R . .
C16 C 0.1293(5) 0.6618(4) 0.3642(3) 0.0285(11) Uani 1 1 d . . .
H16 H 0.0578 0.6989 0.3597 0.034 Uiso 1 1 calc R . .
C17 C 0.1352(5) 0.6148(4) 0.4218(3) 0.0301(12) Uani 1 1 d . . .
H17 H 0.0709 0.6221 0.4570 0.036 Uiso 1 1 calc R . .
C18 C 0.2353(5) 0.5575(4) 0.4273(3) 0.0266(11) Uani 1 1 d . . .
C19 C 0.3268(5) 0.5515(4) 0.3750(3) 0.0315(12) Uani 1 1 d . . .
H19 H 0.3972 0.5127 0.3763 0.038 Uiso 1 1 calc R . .
C20 C 0.3152(5) 0.6021(4) 0.3207(3) 0.0307(12) Uani 1 1 d . . .
H20 H 0.3794 0.5971 0.2856 0.037 Uiso 1 1 calc R . .
C21 C 0.4737(5) 0.1811(4) 0.4631(3) 0.0324(12) Uani 1 1 d . . .
H21A H 0.4490 0.1904 0.4089 0.049 Uiso 1 1 calc R . .
H21B H 0.4797 0.1141 0.4536 0.049 Uiso 1 1 calc R . .
H21C H 0.5577 0.2140 0.4907 0.049 Uiso 1 1 calc R . .
C22 C 0.3726(5) 0.2193(4) 0.5189(3) 0.0244(10) Uani 1 1 d . . .
C23 C 0.2643(5) 0.1611(3) 0.5134(3) 0.0242(10) Uani 1 1 d . . .
C24 C 0.1751(5) 0.1903(4) 0.5713(3) 0.0256(11) Uani 1 1 d . . .
C25 C 0.0704(5) 0.1222(4) 0.5721(4) 0.0362(13) Uani 1 1 d . . .
H25A H 0.0452 0.1412 0.6283 0.054 Uiso 1 1 calc R . .
H25B H 0.1028 0.0594 0.5582 0.054 Uiso 1 1 calc R . .
H25C H -0.0048 0.1219 0.5304 0.054 Uiso 1 1 calc R . .
C26 C 0.1641(6) -0.0347(4) 0.3063(3) 0.0337(12) Uani 1 1 d . . .
H26 H 0.1173 -0.0425 0.2520 0.040 Uiso 1 1 calc R . .
C27 C 0.1775(5) 0.0544(4) 0.3668(3) 0.0344(12) Uani 1 1 d . . .
H27 H 0.1419 0.1060 0.3538 0.041 Uiso 1 1 calc R . .
C28 C 0.2446(5) 0.0665(4) 0.4473(3) 0.0265(11) Uani 1 1 d . . .
C29 C 0.2937(5) -0.0127(4) 0.4615(3) 0.0324(12) Uani 1 1 d . . .
H29 H 0.3393 -0.0078 0.5154 0.039 Uiso 1 1 calc R . .
C30 C 0.2761(5) -0.0983(4) 0.3972(3) 0.0308(12) Uani 1 1 d . . .
H30 H 0.3103 -0.1513 0.4083 0.037 Uiso 1 1 calc R . .
C31 C 0.7820(6) 0.1671(5) 0.2182(4) 0.0459(15) Uani 1 1 d . . .
C32 C 0.8132(6) 0.1201(5) 0.2752(4) 0.0436(15) Uani 1 1 d . . .
C33 C 0.8344(7) 0.0244(5) 0.2426(5) 0.0593(19) Uani 1 1 d . . .
H33 H 0.8538 -0.0091 0.2804 0.071 Uiso 1 1 calc R . .
C34 C 0.8281(9) -0.0208(6) 0.1597(5) 0.068(2) Uani 1 1 d . . .
H34 H 0.8429 -0.0856 0.1394 0.081 Uiso 1 1 calc R . .
C35 C 0.8004(8) 0.0261(6) 0.1044(5) 0.069(2) Uani 1 1 d . . .
H35 H 0.7975 -0.0060 0.0457 0.083 Uiso 1 1 calc R . .
C36 C 0.7763(7) 0.1203(6) 0.1331(5) 0.0560(18) Uani 1 1 d . . .
H36 H 0.7560 0.1524 0.0942 0.067 Uiso 1 1 calc R . .
C37 C 0.2672(7) 0.2974(6) 0.1357(5) 0.061(2) Uani 1 1 d . . .
C38 C 0.2050(6) 0.2398(5) 0.1677(4) 0.0494(16) Uani 1 1 d . . .
C39 C 0.0947(8) 0.1878(6) 0.1258(5) 0.068(2) Uani 1 1 d . . .
H39 H 0.0560 0.1484 0.1498 0.082 Uiso 1 1 calc R . .
C40 C 0.0387(8) 0.1913(7) 0.0498(5) 0.074(2) Uani 1 1 d . . .
H40 H -0.0385 0.1544 0.0208 0.089 Uiso 1 1 calc R . .
C41 C 0.0953(9) 0.2494(8) 0.0146(5) 0.080(3) Uani 1 1 d . . .
H41 H 0.0557 0.2543 -0.0375 0.097 Uiso 1 1 calc R . .
C42 C 0.2124(8) 0.3007(6) 0.0576(5) 0.067(2) Uani 1 1 d . . .
H42 H 0.2542 0.3379 0.0329 0.080 Uiso 1 1 calc R . .
N5 N 0.7488(11) 0.0476(7) 0.8962(6) 0.108(3) Uani 1 1 d . . .
C43 C 0.6529(12) 0.0023(8) 0.8658(7) 0.093(3) Uani 1 1 d . . .
C44 C 0.5338(12) -0.0522(12) 0.8323(16) 0.213(11) Uani 1 1 d . . .
N6 N 0.4401(8) 0.0309(6) 0.6725(5) 0.088(2) Uani 1 1 d . . .
C45 C 0.4412(6) 0.1137(5) 0.7022(3) 0.0394(14) Uani 1 1 d . . .
C46 C 0.4583(7) 0.2036(6) 0.7395(5) 0.060(2) Uani 1 1 d . . .
H46A H 0.4026 0.2241 0.7830 0.091 Uiso 1 1 calc R . .
H46B H 0.4362 0.2348 0.6980 0.091 Uiso 1 1 calc R . .
H46C H 0.5489 0.2199 0.7658 0.091 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
N1 Ag1 N3 139.38(16) . 1_566 ?
N1 Ag1 N2 113.11(16) . 1_556 ?
N3 Ag1 N2 98.52(16) 1_566 1_556 ?
N1 Ag1 O7 85.59(15) . . ?
N3 Ag1 O7 122.21(15) 1_566 . ?
N2 Ag1 O7 87.00(15) 1_556 . ?
O2 Fe1 O1 86.52(14) . . ?
O2 Fe1 O6 89.46(14) . . ?
O1 Fe1 O6 96.91(14) . . ?
O2 Fe1 O3 94.78(15) . . ?
O1 Fe1 O3 89.33(14) . . ?
O6 Fe1 O3 172.67(14) . . ?
O2 Fe1 O4 90.68(14) . . ?
O1 Fe1 O4 173.67(15) . . ?
O6 Fe1 O4 88.73(14) . . ?
O3 Fe1 O4 85.24(14) . . ?
O2 Fe1 O5 173.60(14) . . ?
O1 Fe1 O5 91.14(14) . . ?
O6 Fe1 O5 84.91(14) . . ?
O3 Fe1 O5 91.14(14) . . ?
O4 Fe1 O5 92.23(14) . . ?
C2 O1 Fe1 131.2(3) . . ?
C4 O2 Fe1 131.0(3) . . ?
C12 O3 Fe1 132.0(3) . . ?
C14 O4 Fe1 132.3(3) . . ?
C22 O5 Fe1 127.2(3) . . ?
C24 O6 Fe1 128.7(3) . . ?
N4 O7 Ag1 105.6(3) . . ?
C6 N1 C10 116.7(4) . . ?
C6 N1 Ag1 117.6(3) . . ?
C10 N1 Ag1 125.7(4) . . ?
C16 N2 C20 116.5(4) . . ?
C16 N2 Ag1 115.8(3) . 1_554 ?
C20 N2 Ag1 127.6(3) . 1_554 ?
C30 N3 C26 117.5(4) . . ?
C30 N3 Ag1 119.5(3) . 1_544 ?
C26 N3 Ag1 122.9(4) . 1_544 ?
O9 N4 O8 121.2(6) . . ?
O9 N4 O7 119.7(5) . . ?
O8 N4 O7 119.1(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.4(4) . . ?
O1 C2 C1 115.5(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 C8 119.0(4) . . ?
C2 C3 C8 118.9(4) . . ?
O2 C4 C3 124.7(5) . . ?
O2 C4 C5 115.3(4) . . ?
C3 C4 C5 120.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 123.0(5) . . ?
N1 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 116.0(5) . . ?
C9 C8 C3 122.3(4) . . ?
C7 C8 C3 121.7(5) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N1 C10 C9 123.2(5) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 124.3(5) . . ?
O3 C12 C11 115.7(4) . . ?
C13 C12 C11 120.0(5) . . ?
C14 C13 C12 122.3(5) . . ?
C14 C13 C18 119.0(4) . . ?
C12 C13 C18 118.7(4) . . ?
O4 C14 C13 123.9(5) . . ?
O4 C14 C15 115.0(5) . . ?
C13 C14 C15 121.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 123.6(5) . . ?
N2 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 117.1(5) . . ?
C17 C18 C13 121.2(4) . . ?
C19 C18 C13 121.7(4) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N2 C20 C19 123.5(5) . . ?
N2 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 125.3(4) . . ?
O5 C22 C21 115.5(4) . . ?
C23 C22 C21 119.2(4) . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 C28 119.5(4) . . ?
C24 C23 C28 119.5(4) . . ?
O6 C24 C23 123.9(5) . . ?
O6 C24 C25 115.9(4) . . ?
C23 C24 C25 120.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 123.7(5) . . ?
N3 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C28 118.7(5) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 117.2(5) . . ?
C29 C28 C23 122.4(5) . . ?
C27 C28 C23 120.4(5) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N3 C30 C29 123.0(5) . . ?
N3 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C36 C31 C32 120.0(7) . . ?
C36 C31 Cl1 119.2(5) . . ?
C32 C31 Cl1 120.8(5) . . ?
C31 C32 C33 117.9(6) . . ?
C31 C32 Cl2 122.4(5) . . ?
C33 C32 Cl2 119.7(5) . . ?
C34 C33 C32 121.8(7) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 120.0(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.6(8) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.7(7) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C42 117.4(8) . . ?
C38 C37 Cl3 122.3(6) . . ?
C42 C37 Cl3 120.3(6) . . ?
C39 C38 C37 122.5(7) . . ?
C39 C38 Cl4 118.5(6) . . ?
C37 C38 Cl4 119.0(6) . . ?
C38 C39 C40 120.9(8) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 119.6(8) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 118.8(8) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C37 C42 C41 120.7(8) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
N5 C43 C44 177.4(16) . . ?
N6 C45 C46 172.2(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.242(4) . ?
Ag1 N3 2.252(4) 1_566 ?
Ag1 N2 2.378(4) 1_556 ?
Ag1 O7 2.540(4) . ?
Fe1 O2 1.979(3) . ?
Fe1 O1 1.979(3) . ?
Fe1 O6 1.989(3) . ?
Fe1 O3 1.993(3) . ?
Fe1 O4 1.994(3) . ?
Fe1 O5 2.003(3) . ?
Cl1 C31 1.726(7) . ?
Cl2 C32 1.732(7) . ?
Cl3 C37 1.700(9) . ?
Cl4 C38 1.766(7) . ?
O1 C2 1.272(6) . ?
O2 C4 1.274(6) . ?
O3 C12 1.278(6) . ?
O4 C14 1.277(6) . ?
O5 C22 1.272(6) . ?
O6 C24 1.272(6) . ?
O7 N4 1.260(7) . ?
O8 N4 1.245(7) . ?
O9 N4 1.241(7) . ?
N1 C6 1.342(7) . ?
N1 C10 1.344(7) . ?
N2 C16 1.334(6) . ?
N2 C20 1.338(7) . ?
N2 Ag1 2.378(4) 1_554 ?
N3 C30 1.333(7) . ?
N3 C26 1.335(7) . ?
N3 Ag1 2.252(4) 1_544 ?
C1 C2 1.497(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.415(7) . ?
C3 C4 1.403(7) . ?
C3 C8 1.490(7) . ?
C4 C5 1.503(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.496(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.408(7) . ?
C13 C14 1.408(7) . ?
C13 C18 1.509(7) . ?
C14 C15 1.498(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.515(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.406(7) . ?
C23 C24 1.424(7) . ?
C23 C28 1.489(7) . ?
C24 C25 1.508(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.390(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(8) . ?
C29 C30 1.382(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.377(10) . ?
C31 C32 1.392(9) . ?
C32 C33 1.405(10) . ?
C33 C34 1.339(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.380(10) . ?
C37 C42 1.389(10) . ?
C38 C39 1.355(10) . ?
C39 C40 1.360(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N5 C43 1.161(13) . ?
C43 C44 1.424(17) . ?
N6 C45 1.188(10) . ?
C45 C46 1.298(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1 O1 C2 -2.5(4) . . . . ?
O6 Fe1 O1 C2 -91.6(4) . . . . ?
O3 Fe1 O1 C2 92.3(4) . . . . ?
O4 Fe1 O1 C2 61.3(14) . . . . ?
O5 Fe1 O1 C2 -176.6(4) . . . . ?
O1 Fe1 O2 C4 1.3(4) . . . . ?
O6 Fe1 O2 C4 98.3(4) . . . . ?
O3 Fe1 O2 C4 -87.7(4) . . . . ?
O4 Fe1 O2 C4 -173.0(4) . . . . ?
O5 Fe1 O2 C4 69.9(14) . . . . ?
O2 Fe1 O3 C12 -90.3(4) . . . . ?
O1 Fe1 O3 C12 -176.8(4) . . . . ?
O6 Fe1 O3 C12 34.8(13) . . . . ?
O4 Fe1 O3 C12 0.0(4) . . . . ?
O5 Fe1 O3 C12 92.1(4) . . . . ?
O2 Fe1 O4 C14 96.0(4) . . . . ?
O1 Fe1 O4 C14 32.4(15) . . . . ?
O6 Fe1 O4 C14 -174.5(4) . . . . ?
O3 Fe1 O4 C14 1.3(4) . . . . ?
O5 Fe1 O4 C14 -89.7(4) . . . . ?
O2 Fe1 O5 C22 58.2(14) . . . . ?
O1 Fe1 O5 C22 126.6(4) . . . . ?
O6 Fe1 O5 C22 29.8(4) . . . . ?
O3 Fe1 O5 C22 -144.0(4) . . . . ?
O4 Fe1 O5 C22 -58.7(4) . . . . ?
O2 Fe1 O6 C24 154.0(4) . . . . ?
O1 Fe1 O6 C24 -119.6(4) . . . . ?
O3 Fe1 O6 C24 28.6(13) . . . . ?
O4 Fe1 O6 C24 63.3(4) . . . . ?
O5 Fe1 O6 C24 -29.1(4) . . . . ?
N1 Ag1 O7 N4 -118.2(4) . . . . ?
N3 Ag1 O7 N4 30.1(4) 1_566 . . . ?
N2 Ag1 O7 N4 128.3(4) 1_556 . . . ?
N3 Ag1 N1 C6 -178.7(4) 1_566 . . . ?
N2 Ag1 N1 C6 43.2(4) 1_556 . . . ?
O7 Ag1 N1 C6 -41.7(4) . . . . ?
N3 Ag1 N1 C10 -2.2(6) 1_566 . . . ?
N2 Ag1 N1 C10 -140.3(4) 1_556 . . . ?
O7 Ag1 N1 C10 134.8(5) . . . . ?
Ag1 O7 N4 O9 -12.5(6) . . . . ?
Ag1 O7 N4 O8 167.0(4) . . . . ?
Fe1 O1 C2 C3 -0.5(7) . . . . ?
Fe1 O1 C2 C1 177.7(3) . . . . ?
O1 C2 C3 C4 5.9(8) . . . . ?
C1 C2 C3 C4 -172.3(5) . . . . ?
O1 C2 C3 C8 -179.2(4) . . . . ?
C1 C2 C3 C8 2.7(7) . . . . ?
Fe1 O2 C4 C3 3.0(7) . . . . ?
Fe1 O2 C4 C5 -177.2(3) . . . . ?
C2 C3 C4 O2 -7.2(8) . . . . ?
C8 C3 C4 O2 177.9(5) . . . . ?
C2 C3 C4 C5 173.1(5) . . . . ?
C8 C3 C4 C5 -1.9(7) . . . . ?
C10 N1 C6 C7 -1.6(8) . . . . ?
Ag1 N1 C6 C7 175.2(4) . . . . ?
N1 C6 C7 C8 0.4(9) . . . . ?
C6 C7 C8 C9 1.1(8) . . . . ?
C6 C7 C8 C3 -176.1(5) . . . . ?
C4 C3 C8 C9 -94.7(6) . . . . ?
C2 C3 C8 C9 90.2(6) . . . . ?
C4 C3 C8 C7 82.2(6) . . . . ?
C2 C3 C8 C7 -92.9(6) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C3 C8 C9 C10 175.9(5) . . . . ?
C6 N1 C10 C9 1.4(9) . . . . ?
Ag1 N1 C10 C9 -175.1(4) . . . . ?
C8 C9 C10 N1 0.0(9) . . . . ?
Fe1 O3 C12 C13 -1.2(7) . . . . ?
Fe1 O3 C12 C11 178.6(3) . . . . ?
O3 C12 C13 C14 1.6(8) . . . . ?
C11 C12 C13 C14 -178.2(5) . . . . ?
O3 C12 C13 C18 -179.4(5) . . . . ?
C11 C12 C13 C18 0.7(7) . . . . ?
Fe1 O4 C14 C13 -1.2(8) . . . . ?
Fe1 O4 C14 C15 178.1(3) . . . . ?
C12 C13 C14 O4 -0.4(8) . . . . ?
C18 C13 C14 O4 -179.4(5) . . . . ?
C12 C13 C14 C15 -179.7(5) . . . . ?
C18 C13 C14 C15 1.4(7) . . . . ?
C20 N2 C16 C17 2.4(8) . . . . ?
Ag1 N2 C16 C17 180.0(4) 1_554 . . . ?
N2 C16 C17 C18 -2.5(8) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C13 179.7(5) . . . . ?
C14 C13 C18 C17 73.0(7) . . . . ?
C12 C13 C18 C17 -106.0(6) . . . . ?
C14 C13 C18 C19 -108.4(6) . . . . ?
C12 C13 C18 C19 72.6(7) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C13 C18 C19 C20 -178.4(5) . . . . ?
C16 N2 C20 C19 -1.0(8) . . . . ?
Ag1 N2 C20 C19 -178.2(4) 1_554 . . . ?
C18 C19 C20 N2 -0.4(9) . . . . ?
Fe1 O5 C22 C23 -19.3(7) . . . . ?
Fe1 O5 C22 C21 162.5(3) . . . . ?
O5 C22 C23 C24 -5.6(8) . . . . ?
C21 C22 C23 C24 172.5(5) . . . . ?
O5 C22 C23 C28 176.1(5) . . . . ?
C21 C22 C23 C28 -5.8(7) . . . . ?
Fe1 O6 C24 C23 17.2(7) . . . . ?
Fe1 O6 C24 C25 -164.3(4) . . . . ?
C22 C23 C24 O6 6.9(8) . . . . ?
C28 C23 C24 O6 -174.8(5) . . . . ?
C22 C23 C24 C25 -171.4(5) . . . . ?
C28 C23 C24 C25 6.8(7) . . . . ?
C30 N3 C26 C27 1.5(8) . . . . ?
Ag1 N3 C26 C27 177.1(4) 1_544 . . . ?
N3 C26 C27 C28 -0.9(9) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C26 C27 C28 C23 178.4(5) . . . . ?
C22 C23 C28 C29 90.7(6) . . . . ?
C24 C23 C28 C29 -87.6(6) . . . . ?
C22 C23 C28 C27 -87.7(6) . . . . ?
C24 C23 C28 C27 94.0(6) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C23 C28 C29 C30 -178.0(5) . . . . ?
C26 N3 C30 C29 -1.0(8) . . . . ?
Ag1 N3 C30 C29 -176.8(4) 1_544 . . . ?
C28 C29 C30 N3 0.0(8) . . . . ?
C36 C31 C32 C33 -1.8(9) . . . . ?
Cl1 C31 C32 C33 179.1(5) . . . . ?
C36 C31 C32 Cl2 179.9(5) . . . . ?
Cl1 C31 C32 Cl2 0.8(8) . . . . ?
C31 C32 C33 C34 1.5(11) . . . . ?
Cl2 C32 C33 C34 179.8(7) . . . . ?
C32 C33 C34 C35 0.0(13) . . . . ?
C33 C34 C35 C36 -1.1(14) . . . . ?
C32 C31 C36 C35 0.7(10) . . . . ?
Cl1 C31 C36 C35 179.8(6) . . . . ?
C34 C35 C36 C31 0.8(12) . . . . ?
C42 C37 C38 C39 0.1(12) . . . . ?
Cl3 C37 C38 C39 -178.1(7) . . . . ?
C42 C37 C38 Cl4 -179.4(6) . . . . ?
Cl3 C37 C38 Cl4 2.4(9) . . . . ?
C37 C38 C39 C40 -1.0(13) . . . . ?
Cl4 C38 C39 C40 178.5(7) . . . . ?
C38 C39 C40 C41 -0.2(14) . . . . ?
C39 C40 C41 C42 2.3(14) . . . . ?
C38 C37 C42 C41 2.1(12) . . . . ?
Cl3 C37 C42 C41 -179.7(7) . . . . ?
C40 C41 C42 C37 -3.3(13) . . . . ?
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 0.453 0.159 -0.018 48.8 5.0
2 0.547 0.840 0.018 48.4 5.0
