#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:48:38 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/93/7039387.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_7039387
loop_
_publ_author_name
'Škoch, Karel'
'Uhlík, Filip'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Silver(i) complexes with 1'-(diphenylphosphino)-1-cyanoferrocene: the art
 of improvisation in coordination.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10655
_journal_page_last               10671
_journal_paper_doi               10.1039/c6dt01843b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C92 H72 Ag4 Fe4 I4 N4 P4, 2 (C4 H8 O2), C4 H8 O2'
_chemical_formula_sum            'C104 H96 Ag4 Fe4 I4 N4 O6 P4'
_chemical_formula_weight         2784.21
_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
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.5006(6)
_cell_length_b                   12.0171(2)
_cell_length_c                   26.2756(4)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.53
_cell_volume                     10180.3(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53241
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;one of the three ethyl acetate molecules accompanying
each heterocubane unit is disordered around inversion centre;
this results in four disordered ethyl acetate molecules per
the unit cell or 4*62 electrons.
;
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0297
_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)+(0.0324P)²+30.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                10012
_reflns_number_total             11715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01843b3.cif
_cod_data_source_block           ks241sq
_cod_depositor_comments
'Adding full bibliography for 7039384--7039397.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7039387
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
Ag1 Ag 0.024061(8) 0.16912(2) 0.316982(9) 0.02653(6) Uani 1 1 d .
Ag2 Ag 0.050233(8) -0.01358(2) 0.239385(10) 0.02820(7) Uani 1 1 d .
I1 I 0.018659(6) -0.068851(17) 0.336098(8) 0.02325(5) Uani 1 1 d .
I2 I 0.063041(6) 0.221808(17) 0.229996(7) 0.02124(5) Uani 1 1 d .
Fe1 Fe 0.145770(14) 0.23554(4) 0.423456(17) 0.02057(10) Uani 1 1 d .
P1 P 0.04041(2) 0.25091(6) 0.40259(3) 0.01558(15) Uani 1 1 d .
N1 N 0.24680(12) 0.4046(4) 0.49477(17) 0.0618(11) Uani 1 1 d .
C101 C 0.19654(11) 0.3308(3) 0.41905(15) 0.0357(9) Uani 1 1 d .
C102 C 0.16019(11) 0.3861(3) 0.39497(14) 0.0328(8) Uani 1 1 d .
H102 H 0.1498 0.4558 0.4047 0.039 Uiso 1 1 calc R
C103 C 0.14274(11) 0.3183(3) 0.35437(13) 0.0329(8) Uani 1 1 d .
H103 H 0.1185 0.3349 0.3314 0.039 Uiso 1 1 calc R
C104 C 0.16723(12) 0.2210(4) 0.35334(14) 0.0369(9) Uani 1 1 d .
H104 H 0.1621 0.1611 0.3298 0.044 Uiso 1 1 calc R
C105 C 0.20067(11) 0.2278(3) 0.39340(15) 0.0370(9) Uani 1 1 d .
H105 H 0.2218 0.1739 0.4016 0.044 Uiso 1 1 calc R
C106 C 0.08742(9) 0.2046(3) 0.44035(11) 0.0192(6) Uani 1 1 d .
C107 C 0.10845(10) 0.1027(3) 0.43231(13) 0.0238(7) Uani 1 1 d .
H107 H 0.0996 0.0483 0.4070 0.029 Uiso 1 1 calc R
C108 C 0.14462(10) 0.0965(3) 0.46844(13) 0.0266(7) Uani 1 1 d .
H108 H 0.1642 0.0374 0.4716 0.032 Uiso 1 1 calc R
C109 C 0.14653(11) 0.1936(3) 0.49906(12) 0.0288(8) Uani 1 1 d .
H109 H 0.1676 0.2107 0.5264 0.035 Uiso 1 1 calc R
C110 C 0.11163(10) 0.2611(3) 0.48218(11) 0.0232(7) Uani 1 1 d .
H110 H 0.1054 0.3312 0.4961 0.028 Uiso 1 1 calc R
C111 C 0.22404(12) 0.3699(4) 0.46161(18) 0.0439(10) Uani 1 1 d .
C112 C -0.00057(10) 0.2157(3) 0.44134(12) 0.0206(6) Uani 1 1 d .
C113 C 0.00634(12) 0.1580(3) 0.48735(13) 0.0299(8) Uani 1 1 d .
H113 H 0.0338 0.1407 0.5021 0.036 Uiso 1 1 calc R
C114 C -0.02755(15) 0.1255(3) 0.51185(15) 0.0419(10) Uani 1 1 d .
H114 H -0.0230 0.0857 0.5433 0.050 Uiso 1 1 calc R
C115 C -0.06734(14) 0.1506(3) 0.49070(17) 0.0443(11) Uani 1 1 d .
H115 H -0.0901 0.1273 0.5075 0.053 Uiso 1 1 calc R
C116 C -0.07431(12) 0.2085(4) 0.44598(16) 0.0408(10) Uani 1 1 d .
H116 H -0.1019 0.2266 0.4319 0.049 Uiso 1 1 calc R
C117 C -0.04146(10) 0.2410(3) 0.42098(14) 0.0297(8) Uani 1 1 d .
H117 H -0.0466 0.2810 0.3896 0.036 Uiso 1 1 calc R
C118 C 0.04397(9) 0.4020(3) 0.40700(11) 0.0174(6) Uani 1 1 d .
C119 C 0.04913(10) 0.4624(3) 0.36299(12) 0.0221(7) Uani 1 1 d .
H119 H 0.0491 0.4249 0.3311 0.027 Uiso 1 1 calc R
C120 C 0.05436(11) 0.5771(3) 0.36538(13) 0.0294(8) Uani 1 1 d .
H120 H 0.0580 0.6176 0.3352 0.035 Uiso 1 1 calc R
C121 C 0.05430(11) 0.6324(3) 0.41169(14) 0.0302(8) Uani 1 1 d .
H121 H 0.0583 0.7107 0.4134 0.036 Uiso 1 1 calc R
C122 C 0.04836(10) 0.5734(3) 0.45559(13) 0.0247(7) Uani 1 1 d .
H122 H 0.0481 0.6113 0.4873 0.030 Uiso 1 1 calc R
C123 C 0.04280(9) 0.4590(3) 0.45314(11) 0.0203(6) Uani 1 1 d .
H123 H 0.0382 0.4190 0.4831 0.024 Uiso 1 1 calc R
Fe2 Fe 0.088641(13) -0.37565(4) 0.169097(16) 0.01861(9) Uani 1 1 d .
P2 P 0.11230(3) -0.12953(7) 0.23737(3) 0.01986(16) Uani 1 1 d .
N2 N 0.20223(13) -0.4049(4) 0.1122(2) 0.0737(14) Uani 1 1 d .
C201 C 0.12309(11) -0.3862(3) 0.10977(13) 0.0330(8) Uani 1 1 d .
C202 C 0.09658(13) -0.4799(3) 0.10964(14) 0.0374(9) Uani 1 1 d .
H202 H 0.1049 -0.5557 0.1125 0.045 Uiso 1 1 calc R
C203 C 0.05512(11) -0.4391(3) 0.10440(13) 0.0319(8) Uani 1 1 d .
H203 H 0.0308 -0.4832 0.1032 0.038 Uiso 1 1 calc R
C204 C 0.05632(11) -0.3218(3) 0.10134(12) 0.0287(7) Uani 1 1 d .
H204 H 0.0330 -0.2737 0.0976 0.034 Uiso 1 1 calc R
C205 C 0.09845(11) -0.2883(3) 0.10488(12) 0.0290(8) Uani 1 1 d .
H205 H 0.1083 -0.2141 0.1041 0.035 Uiso 1 1 calc R
C206 C 0.10001(10) -0.2757(3) 0.23292(11) 0.0193(6) Uani 1 1 d .
C207 C 0.12672(10) -0.3717(3) 0.23732(12) 0.0238(7) Uani 1 1 d .
H207 H 0.1562 -0.3704 0.2413 0.029 Uiso 1 1 calc R
C208 C 0.10170(11) -0.4682(3) 0.23469(13) 0.0292(8) Uani 1 1 d .
H208 H 0.1116 -0.5426 0.2371 0.035 Uiso 1 1 calc R
C209 C 0.05974(11) -0.4364(3) 0.22799(12) 0.0265(7) Uani 1 1 d .
H209 H 0.0366 -0.4852 0.2247 0.032 Uiso 1 1 calc R
C210 C 0.05813(10) -0.3179(3) 0.22702(12) 0.0240(7) Uani 1 1 d .
H210 H 0.0336 -0.2740 0.2232 0.029 Uiso 1 1 calc R
C211 C 0.16633(15) -0.3963(4) 0.11195(18) 0.0485(11) Uani 1 1 d .
C212 C 0.14747(10) -0.1215(3) 0.29716(13) 0.0249(7) Uani 1 1 d .
C213 C 0.18531(12) -0.0651(3) 0.30109(16) 0.0404(9) Uani 1 1 d .
H213 H 0.1946 -0.0345 0.2712 0.049 Uiso 1 1 calc R
C214 C 0.20943(14) -0.0533(4) 0.34832(19) 0.0519(12) Uani 1 1 d .
H214 H 0.2352 -0.0152 0.3506 0.062 Uiso 1 1 calc R
C215 C 0.19602(14) -0.0968(4) 0.39181(18) 0.0545(13) Uani 1 1 d .
H215 H 0.2124 -0.0877 0.4242 0.065 Uiso 1 1 calc R
C216 C 0.15873(14) -0.1536(4) 0.38847(16) 0.0508(12) Uani 1 1 d .
H216 H 0.1497 -0.1845 0.4185 0.061 Uiso 1 1 calc R
C217 C 0.13451(12) -0.1656(3) 0.34146(13) 0.0352(9) Uani 1 1 d .
H217 H 0.1088 -0.2041 0.3395 0.042 Uiso 1 1 calc R
C218 C 0.14473(10) -0.0971(3) 0.18774(12) 0.0229(7) Uani 1 1 d .
C219 C 0.13148(12) -0.0135(3) 0.15292(14) 0.0330(8) Uani 1 1 d .
H219 H 0.1067 0.0266 0.1561 0.040 Uiso 1 1 calc R
C220 C 0.15482(13) 0.0113(3) 0.11307(15) 0.0403(9) Uani 1 1 d .
H220 H 0.1459 0.0685 0.0893 0.048 Uiso 1 1 calc R
C221 C 0.19026(13) -0.0461(3) 0.10819(15) 0.0379(9) Uani 1 1 d .
H221 H 0.2057 -0.0293 0.0808 0.046 Uiso 1 1 calc R
C222 C 0.20393(11) -0.1289(3) 0.14297(15) 0.0349(8) Uani 1 1 d .
H222 H 0.2288 -0.1682 0.1397 0.042 Uiso 1 1 calc R
C223 C 0.18116(11) -0.1541(3) 0.18255(14) 0.0295(8) Uani 1 1 d .
H223 H 0.1905 -0.2110 0.2064 0.035 Uiso 1 1 calc R
O91 O 0.26417(13) 0.1304(4) 0.24274(15) 0.0865(13) Uani 1 1 d .
O92 O 0.22186(13) 0.2041(3) 0.17812(16) 0.0760(11) Uani 1 1 d .
C91 C 0.28019(17) 0.1113(5) 0.1582(2) 0.0710(16) Uani 1 1 d .
H91A H 0.3048 0.1588 0.1589 0.106 Uiso 1 1 calc R
H91B H 0.2635 0.1170 0.1245 0.106 Uiso 1 1 calc R
H91C H 0.2888 0.0339 0.1645 0.106 Uiso 1 1 calc R
C92 C 0.25531(16) 0.1478(5) 0.1981(2) 0.0589(13) Uani 1 1 d .
C93 C 0.1938(2) 0.2417(6) 0.2141(3) 0.102(2) Uani 1 1 d .
H93A H 0.1649 0.2373 0.1969 0.122 Uiso 1 1 calc R
H93B H 0.1962 0.1902 0.2438 0.122 Uiso 1 1 calc R
C94 C 0.2017(2) 0.3537(6) 0.2328(3) 0.104(2) Uani 1 1 d .
H94A H 0.2310 0.3613 0.2463 0.156 Uiso 1 1 calc R
H94B H 0.1845 0.3692 0.2601 0.156 Uiso 1 1 calc R
H94C H 0.1948 0.4065 0.2046 0.156 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'
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'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
P1 Ag1 I2 125.87(2) . .
P1 Ag1 I1 104.26(2) . .
I2 Ag1 I1 113.768(10) . .
P1 Ag1 I2 112.08(2) . 2
I2 Ag1 I2 96.650(9) . 2
I1 Ag1 I2 101.727(10) . 2
P1 Ag1 Ag2 145.06(2) . .
I2 Ag1 Ag2 56.803(8) . .
I1 Ag1 Ag2 57.331(8) . .
I2 Ag1 Ag2 101.296(9) 2 .
P2 Ag2 I2 115.34(2) . .
P2 Ag2 I1 115.09(2) . 2
I2 Ag2 I1 106.066(10) . 2
P2 Ag2 I1 105.54(2) . .
I2 Ag2 I1 111.553(10) . .
I1 Ag2 I1 102.598(10) 2 .
P2 Ag2 Ag1 133.71(2) . .
I2 Ag2 Ag1 55.226(8) . .
I1 Ag2 Ag1 110.689(10) 2 .
I1 Ag2 Ag1 56.678(8) . .
Ag2 I1 Ag1 73.314(9) 2 .
Ag2 I1 Ag2 71.174(10) 2 .
Ag1 I1 Ag2 65.991(8) . .
Ag1 I2 Ag2 67.971(9) . .
Ag1 I2 Ag1 77.864(9) . 2
Ag2 I2 Ag1 71.894(8) . 2
C101 Fe1 C110 118.99(15) . .
C101 Fe1 C102 41.30(15) . .
C110 Fe1 C102 108.51(15) . .
C101 Fe1 C106 154.76(15) . .
C110 Fe1 C106 41.40(12) . .
C102 Fe1 C106 120.43(14) . .
C101 Fe1 C107 162.16(15) . .
C110 Fe1 C107 69.03(13) . .
C102 Fe1 C107 155.14(14) . .
C106 Fe1 C107 41.17(12) . .
C101 Fe1 C105 40.98(16) . .
C110 Fe1 C105 152.47(15) . .
C102 Fe1 C105 69.22(16) . .
C106 Fe1 C105 163.62(15) . .
C107 Fe1 C105 124.80(15) . .
C101 Fe1 C109 106.55(15) . .
C110 Fe1 C109 40.70(13) . .
C102 Fe1 C109 126.93(15) . .
C106 Fe1 C109 68.95(13) . .
C107 Fe1 C109 68.31(14) . .
C105 Fe1 C109 117.39(15) . .
C101 Fe1 C108 124.64(15) . .
C110 Fe1 C108 68.56(13) . .
C102 Fe1 C108 163.45(14) . .
C106 Fe1 C108 68.91(13) . .
C107 Fe1 C108 40.57(13) . .
C105 Fe1 C108 105.45(15) . .
C109 Fe1 C108 40.39(14) . .
C101 Fe1 C104 68.04(17) . .
C110 Fe1 C104 166.11(14) . .
C102 Fe1 C104 68.09(16) . .
C106 Fe1 C104 127.59(14) . .
C107 Fe1 C104 108.03(15) . .
C105 Fe1 C104 40.42(15) . .
C109 Fe1 C104 152.12(15) . .
C108 Fe1 C104 118.66(15) . .
C101 Fe1 C103 68.00(15) . .
C110 Fe1 C103 128.69(14) . .
C102 Fe1 C103 40.09(15) . .
C106 Fe1 C103 109.74(13) . .
C107 Fe1 C103 121.06(14) . .
C105 Fe1 C103 68.18(15) . .
C109 Fe1 C103 165.25(15) . .
C108 Fe1 C103 153.99(15) . .
C104 Fe1 C103 40.24(15) . .
C106 P1 C118 103.30(14) . .
C106 P1 C112 104.42(14) . .
C118 P1 C112 103.92(14) . .
C106 P1 Ag1 116.89(10) . .
C118 P1 Ag1 117.55(10) . .
C112 P1 Ag1 109.26(10) . .
C111 C101 C105 124.9(4) . .
C111 C101 C102 126.6(4) . .
C105 C101 C102 108.4(3) . .
C111 C101 Fe1 125.3(3) . .
C105 C101 Fe1 70.2(2) . .
C102 C101 Fe1 69.8(2) . .
C103 C102 C101 107.3(3) . .
C103 C102 Fe1 71.0(2) . .
C101 C102 Fe1 68.9(2) . .
C103 C102 H102 126.3 . .
C101 C102 H102 126.3 . .
Fe1 C102 H102 125.4 . .
C102 C103 C104 108.6(3) . .
C102 C103 Fe1 69.0(2) . .
C104 C103 Fe1 69.8(2) . .
C102 C103 H103 125.7 . .
C104 C103 H103 125.7 . .
Fe1 C103 H103 127.2 . .
C105 C104 C103 108.5(4) . .
C105 C104 Fe1 69.2(2) . .
C103 C104 Fe1 70.0(2) . .
C105 C104 H104 125.7 . .
C103 C104 H104 125.7 . .
Fe1 C104 H104 126.6 . .
C104 C105 C101 107.1(3) . .
C104 C105 Fe1 70.4(2) . .
C101 C105 Fe1 68.8(2) . .
C104 C105 H105 126.5 . .
C101 C105 H105 126.5 . .
Fe1 C105 H105 125.9 . .
C107 C106 C110 106.9(3) . .
C107 C106 P1 124.8(2) . .
C110 C106 P1 128.3(2) . .
C107 C106 Fe1 69.44(18) . .
C110 C106 Fe1 69.25(17) . .
P1 C106 Fe1 124.91(16) . .
C108 C107 C106 108.5(3) . .
C108 C107 Fe1 70.22(19) . .
C106 C107 Fe1 69.39(18) . .
C108 C107 H107 125.8 . .
C106 C107 H107 125.8 . .
Fe1 C107 H107 126.2 . .
C109 C108 C107 108.1(3) . .
C109 C108 Fe1 69.69(19) . .
C107 C108 Fe1 69.21(18) . .
C109 C108 H108 125.9 . .
C107 C108 H108 125.9 . .
Fe1 C108 H108 126.7 . .
C108 C109 C110 108.5(3) . .
C108 C109 Fe1 69.91(19) . .
C110 C109 Fe1 69.18(18) . .
C108 C109 H109 125.7 . .
C110 C109 H109 125.7 . .
Fe1 C109 H109 126.8 . .
C109 C110 C106 107.9(3) . .
C109 C110 Fe1 70.12(19) . .
C106 C110 Fe1 69.34(17) . .
C109 C110 H110 126.0 . .
C106 C110 H110 126.0 . .
Fe1 C110 H110 126.1 . .
N1 C111 C101 177.3(5) . .
C113 C112 C117 118.9(3) . .
C113 C112 P1 123.5(3) . .
C117 C112 P1 117.4(2) . .
C112 C113 C114 119.3(4) . .
C112 C113 H113 120.3 . .
C114 C113 H113 120.3 . .
C115 C114 C113 120.5(4) . .
C115 C114 H114 119.8 . .
C113 C114 H114 119.8 . .
C116 C115 C114 120.5(4) . .
C116 C115 H115 119.8 . .
C114 C115 H115 119.8 . .
C115 C116 C117 120.1(4) . .
C115 C116 H116 119.9 . .
C117 C116 H116 119.9 . .
C116 C117 C112 120.7(4) . .
C116 C117 H117 119.6 . .
C112 C117 H117 119.6 . .
C119 C118 C123 118.9(3) . .
C119 C118 P1 118.7(2) . .
C123 C118 P1 122.3(2) . .
C120 C119 C118 120.4(3) . .
C120 C119 H119 119.8 . .
C118 C119 H119 119.8 . .
C121 C120 C119 120.1(3) . .
C121 C120 H120 119.9 . .
C119 C120 H120 119.9 . .
C120 C121 C122 120.0(3) . .
C120 C121 H121 120.0 . .
C122 C121 H121 120.0 . .
C123 C122 C121 119.9(3) . .
C123 C122 H122 120.0 . .
C121 C122 H122 120.0 . .
C122 C123 C118 120.6(3) . .
C122 C123 H123 119.7 . .
C118 C123 H123 119.7 . .
C201 Fe2 C210 163.51(15) . .
C201 Fe2 C209 155.22(16) . .
C210 Fe2 C209 40.85(13) . .
C201 Fe2 C202 40.69(16) . .
C210 Fe2 C202 154.00(15) . .
C209 Fe2 C202 118.31(15) . .
C201 Fe2 C205 40.70(15) . .
C210 Fe2 C205 125.57(14) . .
C209 Fe2 C205 160.40(15) . .
C202 Fe2 C205 68.66(16) . .
C201 Fe2 C207 110.02(14) . .
C210 Fe2 C207 68.63(13) . .
C209 Fe2 C207 68.27(14) . .
C202 Fe2 C207 124.27(15) . .
C205 Fe2 C207 124.80(14) . .
C201 Fe2 C203 68.12(15) . .
C210 Fe2 C203 119.23(14) . .
C209 Fe2 C203 104.40(14) . .
C202 Fe2 C203 40.75(15) . .
C205 Fe2 C203 68.15(14) . .
C207 Fe2 C203 159.36(14) . .
C201 Fe2 C208 122.33(15) . .
C210 Fe2 C208 68.05(14) . .
C209 Fe2 C208 40.17(14) . .
C202 Fe2 C208 106.09(16) . .
C205 Fe2 C208 159.12(15) . .
C207 Fe2 C208 40.36(13) . .
C203 Fe2 C208 121.88(15) . .
C201 Fe2 C204 68.05(15) . .
C210 Fe2 C204 107.21(14) . .
C209 Fe2 C204 122.35(14) . .
C202 Fe2 C204 68.33(16) . .
C205 Fe2 C204 40.49(14) . .
C207 Fe2 C204 159.81(14) . .
C203 Fe2 C204 40.27(15) . .
C208 Fe2 C204 158.19(14) . .
C201 Fe2 C206 126.95(14) . .
C210 Fe2 C206 41.20(13) . .
C209 Fe2 C206 69.12(13) . .
C202 Fe2 C206 162.46(14) . .
C205 Fe2 C206 110.02(13) . .
C207 Fe2 C206 41.06(12) . .
C203 Fe2 C206 156.35(14) . .
C208 Fe2 C206 68.58(13) . .
C204 Fe2 C206 122.83(13) . .
C206 P2 C218 107.81(14) . .
C206 P2 C212 102.52(15) . .
C218 P2 C212 104.44(15) . .
C206 P2 Ag2 112.22(11) . .
C218 P2 Ag2 116.45(11) . .
C212 P2 Ag2 112.23(11) . .
C211 C201 C202 122.4(4) . .
C211 C201 C205 128.7(4) . .
C202 C201 C205 108.8(3) . .
C211 C201 Fe2 128.2(3) . .
C202 C201 Fe2 70.0(2) . .
C205 C201 Fe2 70.07(19) . .
C201 C202 C203 107.1(3) . .
C201 C202 Fe2 69.3(2) . .
C203 C202 Fe2 69.7(2) . .
C201 C202 H202 126.5 . .
C203 C202 H202 126.5 . .
Fe2 C202 H202 126.1 . .
C204 C203 C202 108.5(3) . .
C204 C203 Fe2 70.14(19) . .
C202 C203 Fe2 69.5(2) . .
C204 C203 H203 125.8 . .
C202 C203 H203 125.8 . .
Fe2 C203 H203 126.2 . .
C203 C204 C205 108.2(3) . .
C203 C204 Fe2 69.6(2) . .
C205 C204 Fe2 69.44(19) . .
C203 C204 H204 125.9 . .
C205 C204 H204 125.9 . .
Fe2 C204 H204 126.6 . .
C204 C205 C201 107.5(3) . .
C204 C205 Fe2 70.07(19) . .
C201 C205 Fe2 69.2(2) . .
C204 C205 H205 126.3 . .
C201 C205 H205 126.3 . .
Fe2 C205 H205 126.0 . .
C207 C206 C210 106.2(3) . .
C207 C206 P2 130.5(2) . .
C210 C206 P2 123.2(2) . .
C207 C206 Fe2 69.04(17) . .
C210 C206 Fe2 68.75(17) . .
P2 C206 Fe2 129.59(16) . .
C208 C207 C206 108.4(3) . .
C208 C207 Fe2 69.97(19) . .
C206 C207 Fe2 69.89(17) . .
C208 C207 H207 125.8 . .
C206 C207 H207 125.8 . .
Fe2 C207 H207 125.9 . .
C209 C208 C207 109.0(3) . .
C209 C208 Fe2 69.65(19) . .
C207 C208 Fe2 69.67(18) . .
C209 C208 H208 125.5 . .
C207 C208 H208 125.5 . .
Fe2 C208 H208 126.8 . .
C208 C209 C210 107.9(3) . .
C208 C209 Fe2 70.18(19) . .
C210 C209 Fe2 69.47(18) . .
C208 C209 H209 126.0 . .
C210 C209 H209 126.0 . .
Fe2 C209 H209 125.9 . .
C209 C210 C206 108.5(3) . .
C209 C210 Fe2 69.69(19) . .
C206 C210 Fe2 70.04(17) . .
C209 C210 H210 125.8 . .
C206 C210 H210 125.8 . .
Fe2 C210 H210 126.1 . .
N2 C211 C201 178.0(5) . .
C217 C212 C213 118.7(3) . .
C217 C212 P2 118.5(3) . .
C213 C212 P2 122.6(3) . .
C214 C213 C212 120.5(4) . .
C214 C213 H213 119.7 . .
C212 C213 H213 119.7 . .
C215 C214 C213 120.1(4) . .
C215 C214 H214 120.0 . .
C213 C214 H214 120.0 . .
C214 C215 C216 120.1(4) . .
C214 C215 H215 120.0 . .
C216 C215 H215 120.0 . .
C215 C216 C217 120.1(4) . .
C215 C216 H216 119.9 . .
C217 C216 H216 119.9 . .
C216 C217 C212 120.6(4) . .
C216 C217 H217 119.7 . .
C212 C217 H217 119.7 . .
C223 C218 C219 119.3(3) . .
C223 C218 P2 122.9(3) . .
C219 C218 P2 117.8(3) . .
C218 C219 C220 119.6(3) . .
C218 C219 H219 120.2 . .
C220 C219 H219 120.2 . .
C221 C220 C219 120.5(4) . .
C221 C220 H220 119.8 . .
C219 C220 H220 119.8 . .
C220 C221 C222 120.4(3) . .
C220 C221 H221 119.8 . .
C222 C221 H221 119.8 . .
C223 C222 C221 119.7(4) . .
C223 C222 H222 120.1 . .
C221 C222 H222 120.1 . .
C222 C223 C218 120.6(3) . .
C222 C223 H223 119.7 . .
C218 C223 H223 119.7 . .
C92 O92 C93 116.5(5) . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O91 C92 O92 124.2(5) . .
O91 C92 C91 124.4(6) . .
O92 C92 C91 111.4(5) . .
C94 C93 O92 114.0(6) . .
C94 C93 H93A 108.7 . .
O92 C93 H93A 108.7 . .
C94 C93 H93B 108.7 . .
O92 C93 H93B 108.7 . .
H93A C93 H93B 107.6 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4509(8) .
Ag1 I2 2.8214(3) .
Ag1 I1 2.9126(3) .
Ag1 I2 3.0094(3) 2
Ag1 Ag2 3.1841(4) .
Ag2 P2 2.4579(9) .
Ag2 I2 2.8743(3) .
Ag2 I1 2.8753(3) 2
Ag2 I1 2.9343(3) .
I1 Ag2 2.8753(3) 2
I2 Ag1 3.0094(3) 2
Fe1 C101 2.024(4) .
Fe1 C110 2.034(3) .
Fe1 C102 2.035(4) .
Fe1 C106 2.036(3) .
Fe1 C107 2.036(3) .
Fe1 C105 2.042(4) .
Fe1 C109 2.047(3) .
Fe1 C108 2.050(3) .
Fe1 C104 2.058(4) .
Fe1 C103 2.061(3) .
P1 C106 1.801(3) .
P1 C118 1.822(3) .
P1 C112 1.825(3) .
N1 C111 1.148(5) .
C101 C111 1.420(6) .
C101 C105 1.423(6) .
C101 C102 1.431(5) .
C102 C103 1.404(5) .
C102 H102 0.9500 .
C103 C104 1.417(5) .
C103 H103 0.9500 .
C104 C105 1.417(5) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C107 1.432(4) .
C106 C110 1.439(4) .
C107 C108 1.417(5) .
C107 H107 0.9500 .
C108 C109 1.414(5) .
C108 H108 0.9500 .
C109 C110 1.419(5) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C112 C113 1.387(5) .
C112 C117 1.402(5) .
C113 C114 1.400(5) .
C113 H113 0.9500 .
C114 C115 1.375(6) .
C114 H114 0.9500 .
C115 C116 1.360(6) .
C115 H115 0.9500 .
C116 C117 1.379(5) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 C119 1.393(4) .
C118 C123 1.397(4) .
C119 C120 1.389(5) .
C119 H119 0.9500 .
C120 C121 1.387(5) .
C120 H120 0.9500 .
C121 C122 1.388(5) .
C121 H121 0.9500 .
C122 C123 1.388(5) .
C122 H122 0.9500 .
C123 H123 0.9500 .
Fe2 C201 2.035(3) .
Fe2 C210 2.040(3) .
Fe2 C209 2.043(3) .
Fe2 C202 2.044(4) .
Fe2 C205 2.046(3) .
Fe2 C207 2.046(3) .
Fe2 C203 2.047(3) .
Fe2 C208 2.050(3) .
Fe2 C204 2.054(3) .
Fe2 C206 2.058(3) .
P2 C206 1.802(3) .
P2 C218 1.819(3) .
P2 C212 1.825(3) .
N2 C211 1.171(6) .
C201 C211 1.404(6) .
C201 C202 1.418(5) .
C201 C205 1.419(5) .
C202 C203 1.424(5) .
C202 H202 0.9500 .
C203 C204 1.412(5) .
C203 H203 0.9500 .
C204 C205 1.419(5) .
C204 H204 0.9500 .
C205 H205 0.9500 .
C206 C207 1.439(4) .
C206 C210 1.442(4) .
C207 C208 1.413(5) .
C207 H207 0.9500 .
C208 C209 1.406(5) .
C208 H208 0.9500 .
C209 C210 1.425(5) .
C209 H209 0.9500 .
C210 H210 0.9500 .
C212 C217 1.391(5) .
C212 C213 1.397(5) .
C213 C214 1.389(6) .
C213 H213 0.9500 .
C214 C215 1.376(7) .
C214 H214 0.9500 .
C215 C216 1.384(7) .
C215 H215 0.9500 .
C216 C217 1.386(5) .
C216 H216 0.9500 .
C217 H217 0.9500 .
C218 C223 1.390(5) .
C218 C219 1.391(5) .
C219 C220 1.400(5) .
C219 H219 0.9500 .
C220 C221 1.363(6) .
C220 H220 0.9500 .
C221 C222 1.386(6) .
C221 H221 0.9500 .
C222 C223 1.384(5) .
C222 H222 0.9500 .
C223 H223 0.9500 .
O91 C92 1.190(6) .
O92 C92 1.331(6) .
O92 C93 1.466(8) .
C91 C92 1.470(7) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C93 C94 1.445(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.000 229 62 ' '
2 0.750 0.750 0.000 229 62 ' '
3 0.051 0.958 0.086 10 1 ' '
4 0.551 0.458 0.086 10 1 ' '
5 0.250 0.750 0.500 229 62 ' '
6 0.750 0.250 0.500 229 62 ' '
7 0.449 0.458 0.414 10 1 ' '
8 0.949 0.958 0.414 10 1 ' '
9 0.051 0.042 0.586 10 1 ' '
10 0.551 0.542 0.586 10 1 ' '
11 0.449 0.542 0.914 10 1 ' '
12 0.949 0.042 0.914 10 1 ' '
