#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:48:23 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706310.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_7706310
loop_
_publ_author_name
'Straube, Axel'
'Coburger, Peter'
'Michak, Marvin'
'Ringenberg, Mark R.'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 The core of the matter - arene substitution determines the coordination
 and catalytic behaviour of tris(1-phosphanyl-1'-ferrocenylene)arene
 gold(I) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16667
_journal_page_last               16682
_journal_paper_doi               10.1039/d0dt02743j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C71 H25.75 Ag Cl F33 Fe3 N3 O3 P3 S'
_chemical_formula_weight         2031.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.368(5)
_cell_angle_beta                 98.006(5)
_cell_angle_gamma                103.392(5)
_cell_formula_units_Z            2
_cell_length_a                   12.7215(7)
_cell_length_b                   15.1519(9)
_cell_length_c                   19.1988(13)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    130
_cell_measurement_theta_max      21.5810
_cell_measurement_theta_min      2.5110
_cell_volume                     3549.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.2737
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21465
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       needle
_exptl_crystal_F_000             1994
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         13499
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2439
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5516
_reflns_number_total             13499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02743j2.cif
_cod_data_source_block           p1_pl_prelim_renumbered
_cod_database_code               7706310
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.34690(7) 0.16665(7) 0.23462(5) 0.0309(3) Uani 1 1 d . . . . .
Fe3 Fe 0.48228(13) 0.32489(12) 0.62112(10) 0.0300(5) Uani 1 1 d . . . . .
Fe1 Fe 0.69561(12) 0.26506(12) 0.31851(9) 0.0288(5) Uani 1 1 d . . . . .
Fe2 Fe 0.16650(13) -0.00691(12) 0.39484(9) 0.0271(5) Uani 1 1 d . . . . .
S1 S 0.2510(3) 0.3487(3) 0.2659(2) 0.0526(11) Uani 1 1 d . . . . .
P2 P 0.1764(2) 0.0542(2) 0.23078(18) 0.0284(8) Uani 1 1 d . . . . .
P1 P 0.4935(2) 0.2661(2) 0.18740(18) 0.0275(8) Uani 1 1 d . . . . .
P3 P 0.2100(3) 0.2482(2) 0.62048(19) 0.0327(9) Uani 1 1 d . . . . .
F24 F 0.3137(6) 0.3882(7) 0.8841(4) 0.066(3) Uani 1 1 d . . . . .
F23 F 0.3541(8) 0.2316(7) 0.9284(5) 0.099(4) Uani 1 1 d . . . . .
F22 F 0.3127(7) 0.0828(7) 0.8339(5) 0.088(3) Uani 1 1 d . . . . .
F25 F 0.2431(5) 0.4006(5) 0.7485(4) 0.045(2) Uani 1 1 d . . . . .
F1 F 0.6244(6) 0.3625(5) 0.0779(4) 0.048(2) Uani 1 1 d . . . . .
F2 F 0.6984(7) 0.2856(6) -0.0277(4) 0.074(3) Uani 1 1 d . . . . .
F3 F 0.6795(6) 0.1030(5) -0.0412(4) 0.060(2) Uani 1 1 d . . . . .
F5 F 0.5003(5) 0.0699(5) 0.1536(4) 0.0394(19) Uani 1 1 d . . . . .
F9 F 0.1958(6) 0.3234(5) 0.0025(4) 0.058(2) Uani 1 1 d . . . . .
F10 F 0.3069(5) 0.2188(5) 0.0750(4) 0.0409(19) Uani 1 1 d . . . . .
F13 F 0.1477(8) -0.3314(5) 0.1320(4) 0.077(3) Uani 1 1 d . . . . .
F17 F -0.1507(8) 0.1757(10) 0.1185(6) 0.146(6) Uani 1 1 d . . . . .
F18 F -0.0922(7) 0.1636(9) -0.0114(5) 0.118(4) Uani 1 1 d . . . . .
F19 F 0.0859(6) 0.1017(5) -0.0296(4) 0.063(2) Uani 1 1 d . . . . .
F20 F 0.1961(6) 0.0449(5) 0.0801(4) 0.045(2) Uani 1 1 d . . . . .
F16 F -0.0350(6) 0.1273(7) 0.2288(4) 0.072(3) Uani 1 1 d . . . . .
F28 F -0.1555(5) 0.4321(5) 0.5570(4) 0.048(2) Uani 1 1 d . . . . .
F29 F -0.1187(5) 0.3734(5) 0.6880(4) 0.055(2) Uani 1 1 d . . . . .
F30 F 0.0365(5) 0.2872(5) 0.7183(4) 0.048(2) Uani 1 1 d . . . . .
F27 F -0.0254(5) 0.4079(5) 0.4612(4) 0.048(2) Uani 1 1 d . . . . .
F26 F 0.1373(5) 0.3272(5) 0.4941(4) 0.050(2) Uani 1 1 d . . . . .
F11 F 0.3587(5) -0.0395(5) 0.2173(4) 0.043(2) Uani 1 1 d . . . . .
F32 F 0.2271(8) 0.4239(6) 0.3848(5) 0.079(3) Uani 1 1 d . . . . .
F31 F 0.1071(6) 0.2986(6) 0.3484(5) 0.066(3) Uani 1 1 d . . . . .
F33 F 0.0962(8) 0.4198(7) 0.3006(6) 0.100(4) Uani 1 1 d . . . . .
F4 F 0.5873(5) -0.0015(5) 0.0531(4) 0.043(2) Uani 1 1 d . . . . .
F15 F -0.0281(6) -0.1024(5) 0.1807(4) 0.053(2) Uani 1 1 d . . . . .
F14 F -0.0393(7) -0.2749(5) 0.1340(4) 0.072(3) Uani 1 1 d . . . . .
F12 F 0.3462(7) -0.2107(5) 0.1708(4) 0.065(2) Uani 1 1 d . . . . .
F8 F 0.2630(6) 0.5083(5) 0.0257(5) 0.068(3) Uani 1 1 d . . . . .
F7 F 0.4403(6) 0.5853(5) 0.1236(4) 0.056(2) Uani 1 1 d . . . . .
F6 F 0.5514(5) 0.4825(5) 0.1971(4) 0.047(2) Uani 1 1 d . . . . .
F21 F 0.2450(5) 0.0936(5) 0.6976(5) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.2996(10) 0.4354(7) 0.2465(6) 0.099(5) Uani 1 1 d . . . . .
O2 O 0.1788(8) 0.2851(7) 0.2123(6) 0.069(3) Uani 1 1 d . . . . .
O1 O 0.3252(7) 0.3071(6) 0.3074(6) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.4405(7) 0.1043(7) 0.5239(5) 0.029(3) Uani 1 1 d . . . . .
N1 N 0.4798(7) 0.0834(6) 0.4057(5) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.6042(7) 0.1950(7) 0.4918(5) 0.026(2) Uani 1 1 d . . . . .
C67 C -0.0719(10) 0.3926(8) 0.5725(8) 0.035(4) Uani 1 1 d . . . . .
C65 C 0.0758(10) 0.3411(9) 0.5442(7) 0.033(3) Uani 1 1 d . . . . .
C59 C 0.2620(11) 0.1696(11) 0.7435(9) 0.045(4) Uani 1 1 d . . . . .
C44 C -0.0639(12) 0.1456(13) 0.1096(9) 0.077(6) Uani 1 1 d . . . . .
C36 C 0.1663(9) -0.0642(8) 0.2023(6) 0.027(3) Uani 1 1 d . . . . .
C39 C 0.1511(15) -0.2438(10) 0.1544(7) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.0848(9) 0.0820(9) 0.1605(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.4091(10) 0.4945(9) 0.1115(7) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.1926(9) -0.1346(8) 0.3821(8) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.1521 -0.1829 0.3455 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0674(13) -0.1246(10) 0.1812(7) 0.046(4) Uani 1 1 d . . . . .
C70 C 0.1662(13) 0.3747(12) 0.3275(10) 0.060(5) Uani 1 1 d . . . . .
C29 C 0.1649(9) -0.1198(8) 0.4489(7) 0.033(3) Uani 1 1 d . . . . .
H52 H 0.1013 -0.1558 0.4665 0.040 Uiso 1 1 calc R U . . .
C64 C 0.1010(9) 0.3110(9) 0.6100(7) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.6411(11) 0.1418(10) 0.0108(7) 0.043(4) Uani 1 1 d . . . . .
C55 C 0.4714(12) 0.4516(10) 0.5974(8) 0.052(4) Uani 1 1 d . . . . .
H71 H 0.5293 0.5075 0.6111 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5766(9) 0.1482(8) 0.4294(7) 0.026(3) Uani 1 1 d . . . . .
C63 C 0.2640(9) 0.3188(10) 0.7680(8) 0.040(4) Uani 1 1 d . . . . .
C16 C 0.6523(10) 0.2334(10) 0.0181(7) 0.041(4) Uani 1 1 d . . . . .
C68 C -0.0535(9) 0.3650(9) 0.6390(8) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.4193(9) 0.0645(8) 0.4578(7) 0.026(3) Uani 1 1 d . . . . .
C33 C 0.0168(9) 0.0214(9) 0.4006(7) 0.039(4) Uani 1 1 d . . . . .
H88 H -0.0389 -0.0076 0.4281 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5340(9) 0.1714(7) 0.5373(7) 0.023(3) Uani 1 1 d . . . . .
C40 C 0.0574(13) -0.2160(13) 0.1564(7) 0.055(5) Uani 1 1 d . . . . .
C21 C 0.4652(9) 0.4405(9) 0.1486(7) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.1168(9) 0.0540(8) 0.3092(6) 0.026(3) Uani 1 1 d . . . . .
C60 C 0.2989(12) 0.1618(13) 0.8121(10) 0.060(5) Uani 1 1 d . . . . .
C34 C 0.1046(9) 0.1002(9) 0.4223(7) 0.039(4) Uani 1 1 d . . . . .
H100 H 0.1208 0.1336 0.4693 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5334(9) 0.2780(9) 0.7143(7) 0.037(3) Uani 1 1 d . . . . .
H104 H 0.5043 0.2857 0.7583 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6113(9) 0.2703(9) 0.0719(7) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.2533(12) -0.1822(12) 0.1748(7) 0.049(4) Uani 1 1 d . . . . .
C4 C 0.6546(8) 0.1603(8) 0.3803(6) 0.025(3) Uani 1 1 d . . . . .
C43 C -0.0025(11) 0.1168(11) 0.1661(8) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.5505(9) 0.1272(10) 0.1114(7) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.2903(9) -0.0685(8) 0.3764(7) 0.028(3) Uani 1 1 d . . . . .
H124 H 0.3290 -0.0630 0.3356 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7731(10) 0.3988(9) 0.3137(7) 0.040(4) Uani 1 1 d . . . . .
H129 H 0.8520 0.4252 0.3254 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2991(12) 0.3138(13) 0.8380(8) 0.056(5) Uani 1 1 d . . . . .
C51 C 0.6209(9) 0.3416(9) 0.6925(7) 0.034(3) Uani 1 1 d . . . . .
H131 H 0.6641 0.3987 0.7189 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2838(10) 0.3626(9) 0.0494(7) 0.038(4) Uani 1 1 d . . . . .
C35 C 0.1659(10) 0.1214(8) 0.3685(7) 0.031(3) Uani 1 1 d . . . . .
H135 H 0.2300 0.1724 0.3702 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7663(8) 0.2102(8) 0.4000(7) 0.029(3) Uani 1 1 d . . . . .
H136 H 0.8004 0.2417 0.4466 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8203(10) 0.2026(8) 0.3393(7) 0.033(3) Uani 1 1 d . . . . .
H137 H 0.8976 0.2280 0.3366 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4917(9) 0.2052(8) 0.6622(6) 0.025(3) Uani 1 1 d . . . . .
H138 H 0.4306 0.1526 0.6636 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6356(9) 0.3048(9) 0.6263(7) 0.033(3) Uani 1 1 d . . . . .
H141 H 0.6905 0.3331 0.5980 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3906(9) 0.4159(9) 0.6377(7) 0.038(3) Uani 1 1 d . . . . .
H146 H 0.3813 0.4424 0.6836 0.045 Uiso 1 1 calc R U . . .
C58 C 0.2438(10) 0.2461(10) 0.7158(7) 0.041(4) Uani 1 1 d . . . . .
C66 C -0.0064(10) 0.3812(8) 0.5265(8) 0.035(3) Uani 1 1 d . . . . .
C37 C 0.2576(11) -0.0939(9) 0.1992(7) 0.037(3) Uani 1 1 d . . . . .
C61 C 0.3175(13) 0.2349(14) 0.8605(9) 0.062(5) Uani 1 1 d . . . . .
C56 C 0.4591(10) 0.3917(9) 0.5348(8) 0.041(4) Uani 1 1 d . . . . .
H157 H 0.5047 0.4000 0.4974 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7404(10) 0.1512(8) 0.2855(7) 0.037(3) Uani 1 1 d . . . . .
H159 H 0.7526 0.1362 0.2374 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5565(9) 0.2181(8) 0.1190(7) 0.032(3) Uani 1 1 d . . . . .
C69 C 0.0305(9) 0.3240(9) 0.6563(7) 0.033(3) Uani 1 1 d . . . . .
C47 C 0.1110(10) 0.0769(9) 0.0925(7) 0.036(3) Uani 1 1 d . . . . .
C57 C 0.3670(9) 0.3185(9) 0.5369(7) 0.033(3) Uani 1 1 d . . . . .
H178 H 0.3379 0.2666 0.5011 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6023(9) 0.3285(8) 0.2527(7) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.2424(9) -0.0422(9) 0.4869(7) 0.034(3) Uani 1 1 d . . . . .
H183 H 0.2438 -0.0163 0.5351 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0555(11) 0.1066(10) 0.0340(8) 0.048(4) Uani 1 1 d . . . . .
C32 C 0.0272(9) -0.0050(9) 0.3298(7) 0.033(3) Uani 1 1 d . . . . .
H189 H -0.0207 -0.0580 0.3002 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4321(9) 0.3448(9) 0.1369(7) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.6975(10) 0.3925(8) 0.3611(7) 0.038(3) Uani 1 1 d . . . . .
H196 H 0.7144 0.4142 0.4115 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6389(10) 0.1276(9) 0.3096(7) 0.036(3) Uani 1 1 d . . . . .
H197 H 0.5697 0.0928 0.2817 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3180(10) 0.4549(10) 0.0618(8) 0.044(4) Uani 1 1 d . . . . .
C48 C 0.5550(9) 0.2225(8) 0.6060(7) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.5934(10) 0.3478(8) 0.3239(7) 0.032(3) Uani 1 1 d . . . . .
H202 H 0.5254 0.3339 0.3441 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5944(10) 0.0900(10) 0.0583(7) 0.035(3) Uani 1 1 d . . . . .
C25 C 0.3406(9) 0.3099(9) 0.0883(7) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.3203(9) -0.0127(8) 0.4406(7) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.7157(9) 0.3597(8) 0.2460(7) 0.032(3) Uani 1 1 d . . . . .
H223 H 0.7476 0.3547 0.2028 0.039 Uiso 1 1 calc R U . . .
C45 C -0.0325(13) 0.1400(11) 0.0442(9) 0.059(4) Uani 1 1 d . U . . .
C53 C 0.3247(9) 0.3334(8) 0.5995(6) 0.024(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0976(10) 0.3510(9) 0.0452(9) 0.036(2) Uani 0.25 1 d . U P A 1
C101 C 0.026(3) 0.426(3) 0.0742(19) 0.036(2) Uani 0.25 1 d D U P A 1
H5A H 0.0838 0.3934 0.0775 0.043 Uiso 0.25 1 calc R U P A 1
H5B H 0.0409 0.4709 0.0405 0.043 Uiso 0.25 1 calc R U P A 1
Cl11 Cl -0.0896(18) 0.5074(17) 0.1655(12) 0.035(2) Uani 0.25 1 d . U P A 1
C100 C 0.0274(17) 0.4725(16) 0.1434(13) 0.0363(19) Uani 0.25 1 d D U P A 1
H99C H 0.0874 0.5266 0.1499 0.044 Uiso 0.25 1 calc R U P A 1
H99D H 0.0461 0.4328 0.1785 0.044 Uiso 0.25 1 calc R U P A 1
C998 C 0.0274(17) 0.4725(16) 0.1434(13) 0.0363(19) Uani 0.25 1 d D U P B 2
H99A H 0.0499 0.5178 0.1113 0.044 Uiso 0.25 1 calc R U P B 2
H99B H 0.0900 0.4791 0.1802 0.044 Uiso 0.25 1 calc R U P B 2
Cl22 Cl -0.0688(18) 0.5103(17) 0.1845(11) 0.035(2) Uani 0.25 1 d . U P B 2
C102 C 0.018(4) 0.386(2) 0.104(3) 0.037(2) Uani 0.25 1 d D U P B 2
H10A H 0.0905 0.3818 0.0974 0.044 Uiso 0.25 1 calc R U P B 2
H10B H -0.0092 0.3383 0.1335 0.044 Uiso 0.25 1 calc R U P B 2
Cl21 Cl -0.0518(11) 0.3660(10) 0.0358(10) 0.039(2) Uani 0.25 1 d . U P B 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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
P2 Ag1 P1 156.69(12) . . ?
P2 Ag1 O1 105.0(2) . . ?
P1 Ag1 O1 88.2(2) . . ?
C57 Fe3 C48 108.0(5) . . ?
C57 Fe3 C56 41.4(5) . . ?
C48 Fe3 C56 113.6(5) . . ?
C57 Fe3 C53 40.9(5) . . ?
C48 Fe3 C53 132.4(5) . . ?
C56 Fe3 C53 69.2(5) . . ?
C57 Fe3 C55 69.0(6) . . ?
C48 Fe3 C55 146.3(6) . . ?
C56 Fe3 C55 41.5(5) . . ?
C53 Fe3 C55 68.2(5) . . ?
C57 Fe3 C51 168.1(5) . . ?
C48 Fe3 C51 69.3(5) . . ?
C56 Fe3 C51 128.1(5) . . ?
C53 Fe3 C51 149.0(5) . . ?
C55 Fe3 C51 106.4(6) . . ?
C57 Fe3 C52 130.0(5) . . ?
C48 Fe3 C52 40.9(4) . . ?
C56 Fe3 C52 105.7(5) . . ?
C53 Fe3 C52 170.3(5) . . ?
C55 Fe3 C52 113.9(6) . . ?
C51 Fe3 C52 40.6(5) . . ?
C57 Fe3 C54 69.4(5) . . ?
C48 Fe3 C54 172.4(5) . . ?
C56 Fe3 C54 69.5(5) . . ?
C53 Fe3 C54 41.1(4) . . ?
C55 Fe3 C54 40.2(5) . . ?
C51 Fe3 C54 114.8(5) . . ?
C52 Fe3 C54 146.1(5) . . ?
C57 Fe3 C50 150.0(5) . . ?
C48 Fe3 C50 68.3(5) . . ?
C56 Fe3 C50 168.4(5) . . ?
C53 Fe3 C50 118.7(5) . . ?
C55 Fe3 C50 131.1(6) . . ?
C51 Fe3 C50 40.9(4) . . ?
C52 Fe3 C50 67.7(5) . . ?
C54 Fe3 C50 110.2(5) . . ?
C57 Fe3 C49 117.1(5) . . ?
C48 Fe3 C49 41.5(4) . . ?
C56 Fe3 C49 148.2(6) . . ?
C53 Fe3 C49 110.8(4) . . ?
C55 Fe3 C49 170.2(6) . . ?
C51 Fe3 C49 69.0(5) . . ?
C52 Fe3 C49 68.8(5) . . ?
C54 Fe3 C49 132.7(5) . . ?
C50 Fe3 C49 40.0(4) . . ?
C10 Fe1 C5 126.3(5) . . ?
C10 Fe1 C8 121.0(5) . . ?
C5 Fe1 C8 68.9(5) . . ?
C10 Fe1 C7 155.4(5) . . ?
C5 Fe1 C7 68.4(5) . . ?
C8 Fe1 C7 40.6(5) . . ?
C10 Fe1 C6 163.7(5) . . ?
C5 Fe1 C6 41.8(5) . . ?
C8 Fe1 C6 69.0(5) . . ?
C7 Fe1 C6 40.2(4) . . ?
C10 Fe1 C9 40.5(5) . . ?
C5 Fe1 C9 166.5(5) . . ?
C8 Fe1 C9 113.3(5) . . ?
C7 Fe1 C9 122.5(5) . . ?
C6 Fe1 C9 151.6(5) . . ?
C10 Fe1 C11 40.6(4) . . ?
C5 Fe1 C11 103.3(5) . . ?
C8 Fe1 C11 151.3(5) . . ?
C7 Fe1 C11 163.6(5) . . ?
C6 Fe1 C11 124.4(5) . . ?
C9 Fe1 C11 68.1(5) . . ?
C10 Fe1 C12 68.2(5) . . ?
C5 Fe1 C12 112.3(5) . . ?
C8 Fe1 C12 168.5(5) . . ?
C7 Fe1 C12 128.4(5) . . ?
C6 Fe1 C12 104.0(5) . . ?
C9 Fe1 C12 68.4(5) . . ?
C11 Fe1 C12 40.1(5) . . ?
C10 Fe1 C4 109.4(5) . . ?
C5 Fe1 C4 41.3(4) . . ?
C8 Fe1 C4 39.8(4) . . ?
C7 Fe1 C4 67.3(5) . . ?
C6 Fe1 C4 69.1(4) . . ?
C9 Fe1 C4 132.0(4) . . ?
C11 Fe1 C4 116.4(5) . . ?
C12 Fe1 C4 147.6(5) . . ?
C10 Fe1 C13 68.5(5) . . ?
C5 Fe1 C13 147.0(4) . . ?
C8 Fe1 C13 133.3(5) . . ?
C7 Fe1 C13 110.9(5) . . ?
C6 Fe1 C13 115.5(5) . . ?
C9 Fe1 C13 41.0(4) . . ?
C11 Fe1 C13 67.9(5) . . ?
C12 Fe1 C13 40.4(4) . . ?
C4 Fe1 C13 171.2(5) . . ?
C31 Fe2 C32 40.3(4) . . ?
C31 Fe2 C34 68.2(5) . . ?
C32 Fe2 C34 67.7(5) . . ?
C31 Fe2 C35 41.7(4) . . ?
C32 Fe2 C35 68.5(5) . . ?
C34 Fe2 C35 39.8(4) . . ?
C31 Fe2 C28 119.9(5) . . ?
C32 Fe2 C28 108.0(5) . . ?
C34 Fe2 C28 162.9(5) . . ?
C35 Fe2 C28 155.8(5) . . ?
C31 Fe2 C29 151.5(5) . . ?
C32 Fe2 C29 117.0(5) . . ?
C34 Fe2 C29 126.0(5) . . ?
C35 Fe2 C29 163.8(5) . . ?
C28 Fe2 C29 39.8(5) . . ?
C31 Fe2 C30 167.4(5) . . ?
C32 Fe2 C30 149.8(5) . . ?
C34 Fe2 C30 106.5(5) . . ?
C35 Fe2 C30 127.1(5) . . ?
C28 Fe2 C30 68.5(5) . . ?
C29 Fe2 C30 40.8(5) . . ?
C31 Fe2 C26 130.8(5) . . ?
C32 Fe2 C26 167.6(5) . . ?
C34 Fe2 C26 120.2(5) . . ?
C35 Fe2 C26 110.6(5) . . ?
C28 Fe2 C26 67.4(5) . . ?
C29 Fe2 C26 67.5(4) . . ?
C30 Fe2 C26 40.9(4) . . ?
C31 Fe2 C33 69.0(5) . . ?
C32 Fe2 C33 40.8(5) . . ?
C34 Fe2 C33 40.8(5) . . ?
C35 Fe2 C33 68.9(5) . . ?
C28 Fe2 C33 125.1(5) . . ?
C29 Fe2 C33 104.7(5) . . ?
C30 Fe2 C33 115.0(5) . . ?
C26 Fe2 C33 151.4(5) . . ?
C31 Fe2 C27 110.8(5) . . ?
C32 Fe2 C27 129.2(5) . . ?
C34 Fe2 C27 154.5(5) . . ?
C35 Fe2 C27 122.0(5) . . ?
C28 Fe2 C27 40.6(4) . . ?
C29 Fe2 C27 67.7(5) . . ?
C30 Fe2 C27 68.7(5) . . ?
C26 Fe2 C27 39.9(4) . . ?
C33 Fe2 C27 164.6(5) . . ?
O3 S1 O2 117.6(8) . . ?
O3 S1 O1 114.3(7) . . ?
O2 S1 O1 111.8(6) . . ?
O3 S1 C70 102.7(7) . . ?
O2 S1 C70 105.3(7) . . ?
O1 S1 C70 103.0(8) . . ?
C31 P2 C42 108.5(6) . . ?
C31 P2 C36 106.3(5) . . ?
C42 P2 C36 100.3(6) . . ?
C31 P2 Ag1 115.3(4) . . ?
C42 P2 Ag1 104.8(4) . . ?
C36 P2 Ag1 120.1(4) . . ?
C9 P1 C20 109.7(6) . . ?
C9 P1 C14 106.6(5) . . ?
C20 P1 C14 99.6(6) . . ?
C9 P1 Ag1 114.2(4) . . ?
C20 P1 Ag1 106.8(4) . . ?
C14 P1 Ag1 118.8(4) . . ?
C53 P3 C58 103.2(6) . . ?
C53 P3 C64 100.6(5) . . ?
C58 P3 C64 104.4(6) . . ?
S1 O1 Ag1 109.0(6) . . ?
C2 N2 C3 113.6(10) . . ?
C2 N1 C1 111.7(10) . . ?
C1 N3 C3 115.2(10) . . ?
C66 C67 F28 122.4(12) . . ?
C66 C67 C68 119.5(12) . . ?
F28 C67 C68 118.0(13) . . ?
C66 C65 F26 118.0(12) . . ?
C66 C65 C64 124.3(13) . . ?
F26 C65 C64 117.7(10) . . ?
C60 C59 C58 126.5(16) . . ?
C60 C59 F21 116.5(15) . . ?
C58 C59 F21 116.9(14) . . ?
F17 C44 C45 120.8(15) . . ?
F17 C44 C43 121.0(14) . . ?
C45 C44 C43 118.3(15) . . ?
C37 C36 C41 118.2(13) . . ?
C37 C36 P2 120.1(10) . . ?
C41 C36 P2 121.7(11) . . ?
C40 C39 F13 120.7(16) . . ?
C40 C39 C38 120.4(15) . . ?
F13 C39 C38 118.9(17) . . ?
C43 C42 C47 114.5(12) . . ?
C43 C42 P2 127.4(11) . . ?
C47 C42 P2 117.8(10) . . ?
F7 C22 C21 120.7(11) . . ?
F7 C22 C23 119.4(12) . . ?
C21 C22 C23 119.9(12) . . ?
C29 C28 C27 108.7(11) . . ?
C29 C28 Fe2 70.3(8) . . ?
C27 C28 Fe2 70.6(7) . . ?
C29 C28 H18 125.7 . . ?
C27 C28 H18 125.7 . . ?
Fe2 C28 H18 125.7 . . ?
F15 C41 C36 123.4(14) . . ?
F15 C41 C40 113.8(13) . . ?
C36 C41 C40 122.8(15) . . ?
F33 C70 F32 108.3(15) . . ?
F33 C70 F31 106.5(12) . . ?
F32 C70 F31 107.5(14) . . ?
F33 C70 S1 112.7(13) . . ?
F32 C70 S1 110.5(10) . . ?
F31 C70 S1 111.1(12) . . ?
C28 C29 C30 109.3(11) . . ?
C28 C29 Fe2 69.9(7) . . ?
C30 C29 Fe2 69.7(7) . . ?
C28 C29 H52 125.4 . . ?
C30 C29 H52 125.4 . . ?
Fe2 C29 H52 125.4 . . ?
C69 C64 C65 113.4(11) . . ?
C69 C64 P3 129.0(10) . . ?
C65 C64 P3 117.1(10) . . ?
F3 C17 C18 119.7(13) . . ?
F3 C17 C16 120.8(13) . . ?
C18 C17 C16 119.5(14) . . ?
C54 C55 C56 109.4(13) . . ?
C54 C55 Fe3 70.3(8) . . ?
C56 C55 Fe3 68.7(8) . . ?
C54 C55 H71 125.3 . . ?
C56 C55 H71 125.3 . . ?
Fe3 C55 H71 125.3 . . ?
N3 C1 N1 126.2(11) . . ?
N3 C1 C4 118.9(10) . . ?
N1 C1 C4 114.8(11) . . ?
C62 C63 F25 117.4(15) . . ?
C62 C63 C58 124.3(15) . . ?
F25 C63 C58 118.3(13) . . ?
F2 C16 C17 120.5(13) . . ?
F2 C16 C15 120.6(13) . . ?
C17 C16 C15 118.9(13) . . ?
F29 C68 C69 118.1(13) . . ?
F29 C68 C67 122.3(11) . . ?
C69 C68 C67 119.5(13) . . ?
N2 C2 N1 127.5(11) . . ?
N2 C2 C26 116.2(11) . . ?
N1 C2 C26 116.2(11) . . ?
C34 C33 C32 104.8(11) . . ?
C34 C33 Fe2 68.5(7) . . ?
C32 C33 Fe2 68.3(7) . . ?
C34 C33 H88 127.6 . . ?
C32 C33 H88 127.6 . . ?
Fe2 C33 H88 127.6 . . ?
N3 C3 N2 125.3(11) . . ?
N3 C3 C48 119.0(10) . . ?
N2 C3 C48 115.7(11) . . ?
F14 C40 C39 119.5(17) . . ?
F14 C40 C41 123.0(15) . . ?
C39 C40 C41 117.5(15) . . ?
F6 C21 C22 117.3(11) . . ?
F6 C21 C20 121.5(11) . . ?
C22 C21 C20 121.1(12) . . ?
C32 C31 C35 107.1(10) . . ?
C32 C31 P2 132.1(10) . . ?
C35 C31 P2 120.7(8) . . ?
C32 C31 Fe2 69.9(7) . . ?
C35 C31 Fe2 69.6(6) . . ?
P2 C31 Fe2 123.0(6) . . ?
F22 C60 C59 121.6(18) . . ?
F22 C60 C61 118.9(17) . . ?
C59 C60 C61 119.5(16) . . ?
C35 C34 C33 110.9(13) . . ?
C35 C34 Fe2 70.3(8) . . ?
C33 C34 Fe2 70.7(8) . . ?
C35 C34 H100 124.5 . . ?
C33 C34 H100 124.5 . . ?
Fe2 C34 H100 124.5 . . ?
C49 C50 C51 110.0(11) . . ?
C49 C50 Fe3 70.0(7) . . ?
C51 C50 Fe3 69.2(7) . . ?
C49 C50 H104 125.0 . . ?
C51 C50 H104 125.0 . . ?
Fe3 C50 H104 125.0 . . ?
F1 C15 C16 117.3(12) . . ?
F1 C15 C14 119.7(12) . . ?
C16 C15 C14 123.0(13) . . ?
F12 C38 C37 121.1(14) . . ?
F12 C38 C39 119.6(15) . . ?
C37 C38 C39 119.3(15) . . ?
C8 C4 C5 108.3(11) . . ?
C8 C4 C1 128.8(11) . . ?
C5 C4 C1 122.9(11) . . ?
C8 C4 Fe1 69.2(7) . . ?
C5 C4 Fe1 68.0(6) . . ?
C1 C4 Fe1 129.0(9) . . ?
F16 C43 C42 120.6(13) . . ?
F16 C43 C44 115.1(14) . . ?
C42 C43 C44 124.2(14) . . ?
F5 C19 C14 122.0(13) . . ?
F5 C19 C18 117.2(12) . . ?
C14 C19 C18 120.8(13) . . ?
C26 C27 C28 106.8(11) . . ?
C26 C27 Fe2 69.6(7) . . ?
C28 C27 Fe2 68.8(7) . . ?
C26 C27 H124 126.6 . . ?
C28 C27 H124 126.6 . . ?
Fe2 C27 H124 126.6 . . ?
C11 C12 C13 108.4(11) . . ?
C11 C12 Fe1 69.7(7) . . ?
C13 C12 Fe1 69.9(7) . . ?
C11 C12 H129 125.8 . . ?
C13 C12 H129 125.8 . . ?
Fe1 C12 H129 125.8 . . ?
F24 C62 C61 120.8(15) . . ?
F24 C62 C63 119.1(17) . . ?
C61 C62 C63 120.1(17) . . ?
C52 C51 C50 106.5(11) . . ?
C52 C51 Fe3 69.7(7) . . ?
C50 C51 Fe3 69.9(6) . . ?
C52 C51 H131 126.7 . . ?
C50 C51 H131 126.7 . . ?
Fe3 C51 H131 126.7 . . ?
F9 C24 C23 121.1(12) . . ?
F9 C24 C25 120.3(12) . . ?
C23 C24 C25 118.6(12) . . ?
C34 C35 C31 106.9(11) . . ?
C34 C35 Fe2 69.9(7) . . ?
C31 C35 Fe2 68.7(7) . . ?
C34 C35 H135 126.6 . . ?
C31 C35 H135 126.6 . . ?
Fe2 C35 H135 126.6 . . ?
C4 C5 C6 107.2(11) . . ?
C4 C5 Fe1 70.7(6) . . ?
C6 C5 Fe1 69.8(7) . . ?
C4 C5 H136 126.4 . . ?
C6 C5 H136 126.4 . . ?
Fe1 C5 H136 126.4 . . ?
C7 C6 C5 106.3(10) . . ?
C7 C6 Fe1 69.9(7) . . ?
C5 C6 Fe1 68.4(6) . . ?
C7 C6 H137 126.8 . . ?
C5 C6 H137 126.8 . . ?
Fe1 C6 H137 126.8 . . ?
C50 C49 C48 106.7(11) . . ?
C50 C49 Fe3 70.0(7) . . ?
C48 C49 Fe3 68.0(7) . . ?
C50 C49 H138 126.6 . . ?
C48 C49 H138 126.6 . . ?
Fe3 C49 H138 126.6 . . ?
C51 C52 C48 108.8(12) . . ?
C51 C52 Fe3 69.7(7) . . ?
C48 C52 Fe3 68.6(6) . . ?
C51 C52 H141 125.6 . . ?
C48 C52 H141 125.6 . . ?
Fe3 C52 H141 125.6 . . ?
C55 C54 C53 107.1(12) . . ?
C55 C54 Fe3 69.5(8) . . ?
C53 C54 Fe3 68.9(7) . . ?
C55 C54 H146 126.5 . . ?
C53 C54 H146 126.5 . . ?
Fe3 C54 H146 126.5 . . ?
C59 C58 C63 111.4(14) . . ?
C59 C58 P3 120.6(13) . . ?
C63 C58 P3 127.7(11) . . ?
C67 C66 C65 120.4(13) . . ?
C67 C66 F27 119.1(11) . . ?
C65 C66 F27 120.4(13) . . ?
F11 C37 C36 122.9(12) . . ?
F11 C37 C38 115.2(13) . . ?
C36 C37 C38 121.8(13) . . ?
F23 C61 C62 119.5(18) . . ?
F23 C61 C60 122.3(18) . . ?
C62 C61 C60 118.2(17) . . ?
C57 C56 C55 106.6(12) . . ?
C57 C56 Fe3 69.1(7) . . ?
C55 C56 Fe3 69.9(8) . . ?
C57 C56 H157 126.7 . . ?
C55 C56 H157 126.7 . . ?
Fe3 C56 H157 126.7 . . ?
C6 C7 C8 110.0(12) . . ?
C6 C7 Fe1 69.9(7) . . ?
C8 C7 Fe1 69.5(7) . . ?
C6 C7 H159 125.0 . . ?
C8 C7 H159 125.0 . . ?
Fe1 C7 H159 125.0 . . ?
C19 C14 C15 116.3(13) . . ?
C19 C14 P1 120.6(10) . . ?
C15 C14 P1 123.1(10) . . ?
F30 C69 C68 117.3(12) . . ?
F30 C69 C64 119.5(11) . . ?
C68 C69 C64 122.8(13) . . ?
F20 C47 C42 120.4(12) . . ?
F20 C47 C46 115.2(12) . . ?
C42 C47 C46 124.4(14) . . ?
C53 C57 C56 108.3(12) . . ?
C53 C57 Fe3 70.2(7) . . ?
C56 C57 Fe3 69.5(7) . . ?
C53 C57 H178 125.9 . . ?
C56 C57 H178 125.9 . . ?
Fe3 C57 H178 125.9 . . ?
C10 C9 C13 107.3(11) . . ?
C10 C9 P1 124.7(9) . . ?
C13 C9 P1 127.7(10) . . ?
C10 C9 Fe1 68.5(7) . . ?
C13 C9 Fe1 69.9(6) . . ?
P1 C9 Fe1 121.9(6) . . ?
C29 C30 C26 105.4(12) . . ?
C29 C30 Fe2 69.4(7) . . ?
C26 C30 Fe2 69.6(7) . . ?
C29 C30 H183 127.3 . . ?
C26 C30 H183 127.3 . . ?
Fe2 C30 H183 127.3 . . ?
F19 C46 C45 121.1(14) . . ?
F19 C46 C47 121.7(14) . . ?
C45 C46 C47 117.2(14) . . ?
C31 C32 C33 110.4(11) . . ?
C31 C32 Fe2 69.9(6) . . ?
C33 C32 Fe2 70.9(7) . . ?
C31 C32 H189 124.8 . . ?
C33 C32 H189 124.8 . . ?
Fe2 C32 H189 124.8 . . ?
C25 C20 C21 116.2(12) . . ?
C25 C20 P1 118.5(10) . . ?
C21 C20 P1 125.1(9) . . ?
C12 C11 C10 108.0(12) . . ?
C12 C11 Fe1 70.1(8) . . ?
C10 C11 Fe1 68.4(7) . . ?
C12 C11 H196 126.0 . . ?
C10 C11 H196 126.0 . . ?
Fe1 C11 H196 126.0 . . ?
C4 C8 C7 108.0(11) . . ?
C4 C8 Fe1 71.0(8) . . ?
C7 C8 Fe1 69.9(7) . . ?
C4 C8 H197 126.0 . . ?
C7 C8 H197 126.0 . . ?
Fe1 C8 H197 126.0 . . ?
F8 C23 C24 120.1(12) . . ?
F8 C23 C22 119.6(12) . . ?
C24 C23 C22 120.3(13) . . ?
C52 C48 C49 107.8(12) . . ?
C52 C48 C3 125.0(11) . . ?
C49 C48 C3 126.8(11) . . ?
C52 C48 Fe3 70.4(7) . . ?
C49 C48 Fe3 70.5(7) . . ?
C3 C48 Fe3 119.5(8) . . ?
C9 C10 C11 109.0(12) . . ?
C9 C10 Fe1 71.0(7) . . ?
C11 C10 Fe1 71.0(7) . . ?
C9 C10 H202 125.5 . . ?
C11 C10 H202 125.5 . . ?
Fe1 C10 H202 125.5 . . ?
C17 C18 F4 119.9(13) . . ?
C17 C18 C19 121.4(13) . . ?
F4 C18 C19 118.7(12) . . ?
F10 C25 C20 118.0(12) . . ?
F10 C25 C24 118.1(11) . . ?
C20 C25 C24 123.8(13) . . ?
C27 C26 C30 109.8(10) . . ?
C27 C26 C2 124.7(12) . . ?
C30 C26 C2 125.5(12) . . ?
C27 C26 Fe2 70.5(6) . . ?
C30 C26 Fe2 69.5(6) . . ?
C2 C26 Fe2 127.1(8) . . ?
C12 C13 C9 107.4(11) . . ?
C12 C13 Fe1 69.7(7) . . ?
C9 C13 Fe1 69.1(6) . . ?
C12 C13 H223 126.3 . . ?
C9 C13 H223 126.3 . . ?
Fe1 C13 H223 126.3 . . ?
F18 C45 C46 119.0(15) . . ?
F18 C45 C44 119.6(15) . . ?
C46 C45 C44 121.3(16) . . ?
C57 C53 C54 108.6(11) . . ?
C57 C53 P3 119.2(10) . . ?
C54 C53 P3 132.0(10) . . ?
C57 C53 Fe3 68.8(6) . . ?
C54 C53 Fe3 70.0(7) . . ?
P3 C53 Fe3 123.4(6) . . ?
C100 C101 Cl2 111(3) . . ?
C100 C101 H5A 109.5 . . ?
Cl2 C101 H5A 109.5 . . ?
C100 C101 H5B 109.4 . . ?
Cl2 C101 H5B 109.4 . . ?
H5A C101 H5B 108.0 . . ?
C101 C100 Cl11 122(2) . . ?
C101 C100 H99C 106.9 . . ?
Cl11 C100 H99C 106.9 . . ?
C101 C100 H99D 106.9 . . ?
Cl11 C100 H99D 106.9 . . ?
H99C C100 H99D 106.7 . . ?
C102 C998 Cl22 129(2) . . ?
C102 C998 H99A 105.0 . . ?
Cl22 C998 H99A 105.0 . . ?
C102 C998 H99B 105.0 . . ?
Cl22 C998 H99B 105.0 . . ?
H99A C998 H99B 105.8 . . ?
Cl21 C102 C998 118(3) . . ?
Cl21 C102 H10A 107.8 . . ?
C998 C102 H10A 107.8 . . ?
Cl21 C102 H10B 107.8 . . ?
C998 C102 H10B 107.7 . . ?
H10A C102 H10B 107.1 . . ?
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 P2 2.416(3) . ?
Ag1 P1 2.430(3) . ?
Ag1 O1 2.567(10) . ?
Fe3 C57 2.007(12) . ?
Fe3 C48 2.009(12) . ?
Fe3 C56 2.013(13) . ?
Fe3 C53 2.025(11) . ?
Fe3 C55 2.030(14) . ?
Fe3 C51 2.032(12) . ?
Fe3 C52 2.033(11) . ?
Fe3 C54 2.039(12) . ?
Fe3 C50 2.041(12) . ?
Fe3 C49 2.042(12) . ?
Fe1 C10 2.012(12) . ?
Fe1 C5 2.014(11) . ?
Fe1 C8 2.028(13) . ?
Fe1 C7 2.033(12) . ?
Fe1 C6 2.033(12) . ?
Fe1 C9 2.045(11) . ?
Fe1 C11 2.046(13) . ?
Fe1 C12 2.051(13) . ?
Fe1 C4 2.051(11) . ?
Fe1 C13 2.055(11) . ?
Fe2 C31 2.028(11) . ?
Fe2 C32 2.028(11) . ?
Fe2 C34 2.035(13) . ?
Fe2 C35 2.039(11) . ?
Fe2 C28 2.043(13) . ?
Fe2 C29 2.049(12) . ?
Fe2 C30 2.053(11) . ?
Fe2 C26 2.054(11) . ?
Fe2 C33 2.064(12) . ?
Fe2 C27 2.066(11) . ?
S1 O3 1.411(10) . ?
S1 O2 1.429(10) . ?
S1 O1 1.431(10) . ?
S1 C70 1.793(17) . ?
P2 C31 1.778(12) . ?
P2 C42 1.792(12) . ?
P2 C36 1.815(13) . ?
P1 C9 1.776(12) . ?
P1 C20 1.824(13) . ?
P1 C14 1.830(13) . ?
P3 C53 1.820(12) . ?
P3 C58 1.825(14) . ?
P3 C64 1.850(12) . ?
F24 C62 1.353(17) . ?
F23 C61 1.330(17) . ?
F22 C60 1.331(16) . ?
F25 C63 1.388(14) . ?
F1 C15 1.364(14) . ?
F2 C16 1.325(13) . ?
F3 C17 1.336(15) . ?
F5 C19 1.336(13) . ?
F9 C24 1.329(13) . ?
F10 C25 1.345(14) . ?
F13 C39 1.361(15) . ?
F17 C44 1.317(16) . ?
F18 C45 1.338(16) . ?
F19 C46 1.335(15) . ?
F20 C47 1.328(14) . ?
F16 C43 1.339(15) . ?
F28 C67 1.343(13) . ?
F29 C68 1.356(15) . ?
F30 C69 1.344(13) . ?
F27 C66 1.347(14) . ?
F26 C65 1.357(14) . ?
F11 C37 1.344(13) . ?
F32 C70 1.328(17) . ?
F31 C70 1.339(16) . ?
F33 C70 1.312(16) . ?
F4 C18 1.366(14) . ?
F15 C41 1.333(16) . ?
F14 C40 1.339(15) . ?
F12 C38 1.359(15) . ?
F8 C23 1.348(14) . ?
F7 C22 1.338(13) . ?
F6 C21 1.341(13) . ?
F21 C59 1.365(15) . ?
N2 C2 1.336(14) . ?
N2 C3 1.356(13) . ?
N1 C2 1.350(14) . ?
N1 C1 1.385(13) . ?
N3 C1 1.315(14) . ?
N3 C3 1.340(14) . ?
C67 C66 1.325(18) . ?
C67 C68 1.375(17) . ?
C65 C66 1.340(16) . ?
C65 C64 1.389(16) . ?
C59 C60 1.357(19) . ?
C59 C58 1.357(18) . ?
C44 C45 1.37(2) . ?
C44 C43 1.398(19) . ?
C36 C37 1.346(16) . ?
C36 C41 1.365(17) . ?
C39 C40 1.36(2) . ?
C39 C38 1.402(19) . ?
C42 C43 1.349(18) . ?
C42 C47 1.395(18) . ?
C22 C21 1.373(16) . ?
C22 C23 1.384(16) . ?
C28 C29 1.394(18) . ?
C28 C27 1.426(15) . ?
C28 H18 0.9800 . ?
C41 C40 1.41(2) . ?
C29 C30 1.431(16) . ?
C29 H52 0.9800 . ?
C64 C69 1.384(17) . ?
C17 C18 1.348(17) . ?
C17 C16 1.359(18) . ?
C55 C54 1.399(17) . ?
C55 C56 1.431(19) . ?
C55 H71 0.9800 . ?
C1 C4 1.450(15) . ?
C63 C62 1.368(18) . ?
C63 C58 1.396(19) . ?
C16 C15 1.367(17) . ?
C68 C69 1.368(16) . ?
C2 C26 1.490(15) . ?
C33 C34 1.428(16) . ?
C33 C32 1.427(17) . ?
C33 H88 0.9800 . ?
C3 C48 1.447(16) . ?
C21 C20 1.407(16) . ?
C31 C32 1.397(14) . ?
C31 C35 1.449(16) . ?
C60 C61 1.36(2) . ?
C34 C35 1.388(16) . ?
C34 H100 0.9800 . ?
C50 C49 1.397(16) . ?
C50 C51 1.422(16) . ?
C50 H104 0.9800 . ?
C15 C14 1.390(16) . ?
C38 C37 1.378(18) . ?
C4 C8 1.388(16) . ?
C4 C5 1.433(14) . ?
C19 C14 1.359(16) . ?
C19 C18 1.381(18) . ?
C27 C26 1.406(16) . ?
C27 H124 0.9800 . ?
C12 C11 1.406(17) . ?
C12 C13 1.419(16) . ?
C12 H129 0.9800 . ?
C62 C61 1.35(2) . ?
C51 C52 1.411(17) . ?
C51 H131 0.9800 . ?
C24 C23 1.361(17) . ?
C24 C25 1.380(17) . ?
C35 H135 0.9800 . ?
C5 C6 1.444(16) . ?
C5 H136 0.9800 . ?
C6 C7 1.398(16) . ?
C6 H137 0.9800 . ?
C49 C48 1.435(16) . ?
C49 H138 0.9800 . ?
C52 C48 1.414(16) . ?
C52 H141 0.9800 . ?
C54 C53 1.428(16) . ?
C54 H146 0.9800 . ?
C56 C57 1.422(15) . ?
C56 H157 0.9800 . ?
C7 C8 1.408(16) . ?
C7 H159 0.9800 . ?
C47 C46 1.396(17) . ?
C57 C53 1.409(16) . ?
C57 H178 0.9800 . ?
C9 C10 1.406(16) . ?
C9 C13 1.437(15) . ?
C30 C26 1.435(16) . ?
C30 H183 0.9800 . ?
C46 C45 1.363(19) . ?
C32 H189 0.9800 . ?
C20 C25 1.364(16) . ?
C11 C10 1.410(15) . ?
C11 H196 0.9800 . ?
C8 H197 0.9800 . ?
C10 H202 0.9800 . ?
C13 H223 0.9800 . ?
Cl2 C101 1.72(4) . ?
C101 C100 1.46(2) . ?
C101 H5A 0.9700 . ?
C101 H5B 0.9700 . ?
Cl11 C100 1.79(3) . ?
C100 H99C 0.9700 . ?
C100 H99D 0.9700 . ?
C998 C102 1.443(19) . ?
C998 Cl22 1.73(3) . ?
C998 H99A 0.9700 . ?
C998 H99B 0.9700 . ?
C102 Cl21 1.45(5) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
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
O3 S1 O1 Ag1 -112.7(6) . . . . ?
O2 S1 O1 Ag1 24.1(7) . . . . ?
C70 S1 O1 Ag1 136.7(7) . . . . ?
C31 P2 C36 C37 -117.6(10) . . . . ?
C42 P2 C36 C37 129.5(10) . . . . ?
Ag1 P2 C36 C37 15.6(11) . . . . ?
C31 P2 C36 C41 64.8(11) . . . . ?
C42 P2 C36 C41 -48.1(12) . . . . ?
Ag1 P2 C36 C41 -162.0(9) . . . . ?
C31 P2 C42 C43 13.8(14) . . . . ?
C36 P2 C42 C43 125.0(13) . . . . ?
Ag1 P2 C42 C43 -110.0(12) . . . . ?
C31 P2 C42 C47 -173.7(9) . . . . ?
C36 P2 C42 C47 -62.5(11) . . . . ?
Ag1 P2 C42 C47 62.6(10) . . . . ?
C37 C36 C41 F15 -178.7(11) . . . . ?
P2 C36 C41 F15 -1.0(18) . . . . ?
C37 C36 C41 C40 0.0(19) . . . . ?
P2 C36 C41 C40 177.6(10) . . . . ?
O3 S1 C70 F33 56.4(14) . . . . ?
O2 S1 C70 F33 -67.2(14) . . . . ?
O1 S1 C70 F33 175.5(11) . . . . ?
O3 S1 C70 F32 -64.9(14) . . . . ?
O2 S1 C70 F32 171.4(11) . . . . ?
O1 S1 C70 F32 54.2(13) . . . . ?
O3 S1 C70 F31 175.9(11) . . . . ?
O2 S1 C70 F31 52.2(13) . . . . ?
O1 S1 C70 F31 -65.1(12) . . . . ?
C27 C28 C29 C30 1.7(14) . . . . ?
Fe2 C28 C29 C30 -58.7(8) . . . . ?
C27 C28 C29 Fe2 60.4(8) . . . . ?
C66 C65 C64 C69 2(2) . . . . ?
F26 C65 C64 C69 -176.9(11) . . . . ?
C66 C65 C64 P3 174.6(11) . . . . ?
F26 C65 C64 P3 -4.0(16) . . . . ?
C53 P3 C64 C69 -129.1(12) . . . . ?
C58 P3 C64 C69 -22.4(14) . . . . ?
C53 P3 C64 C65 59.3(11) . . . . ?
C58 P3 C64 C65 166.0(10) . . . . ?
C3 N3 C1 N1 5.3(17) . . . . ?
C3 N3 C1 C4 -171.6(10) . . . . ?
C2 N1 C1 N3 -7.4(16) . . . . ?
C2 N1 C1 C4 169.5(10) . . . . ?
F3 C17 C16 F2 2(2) . . . . ?
C18 C17 C16 F2 179.7(12) . . . . ?
F3 C17 C16 C15 179.7(12) . . . . ?
C18 C17 C16 C15 -3(2) . . . . ?
C66 C67 C68 F29 -178.9(12) . . . . ?
F28 C67 C68 F29 2.3(18) . . . . ?
C66 C67 C68 C69 -1.6(19) . . . . ?
F28 C67 C68 C69 179.6(11) . . . . ?
C3 N2 C2 N1 0.7(17) . . . . ?
C3 N2 C2 C26 177.3(9) . . . . ?
C1 N1 C2 N2 4.2(16) . . . . ?
C1 N1 C2 C26 -172.5(9) . . . . ?
C1 N3 C3 N2 0.7(16) . . . . ?
C1 N3 C3 C48 -176.8(10) . . . . ?
C2 N2 C3 N3 -3.5(16) . . . . ?
C2 N2 C3 C48 174.2(10) . . . . ?
F13 C39 C40 F14 -2(2) . . . . ?
C38 C39 C40 F14 177.3(12) . . . . ?
F13 C39 C40 C41 179.1(11) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
F15 C41 C40 F14 0.4(19) . . . . ?
C36 C41 C40 F14 -178.4(12) . . . . ?
F15 C41 C40 C39 179.2(11) . . . . ?
C36 C41 C40 C39 0(2) . . . . ?
F7 C22 C21 F6 0.2(18) . . . . ?
C23 C22 C21 F6 -178.6(11) . . . . ?
F7 C22 C21 C20 179.1(11) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C42 P2 C31 C32 70.3(13) . . . . ?
C36 P2 C31 C32 -36.7(13) . . . . ?
Ag1 P2 C31 C32 -172.4(10) . . . . ?
C42 P2 C31 C35 -113.5(10) . . . . ?
C36 P2 C31 C35 139.5(9) . . . . ?
Ag1 P2 C31 C35 3.8(11) . . . . ?
C42 P2 C31 Fe2 162.3(7) . . . . ?
C36 P2 C31 Fe2 55.2(8) . . . . ?
Ag1 P2 C31 Fe2 -80.5(7) . . . . ?
C58 C59 C60 F22 179.2(13) . . . . ?
F21 C59 C60 F22 -3(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
F21 C59 C60 C61 -180.0(14) . . . . ?
C32 C33 C34 C35 -0.1(14) . . . . ?
Fe2 C33 C34 C35 58.9(9) . . . . ?
C32 C33 C34 Fe2 -59.0(8) . . . . ?
F2 C16 C15 F1 -2.9(18) . . . . ?
C17 C16 C15 F1 179.7(11) . . . . ?
F2 C16 C15 C14 176.2(11) . . . . ?
C17 C16 C15 C14 -1(2) . . . . ?
C40 C39 C38 F12 -178.4(12) . . . . ?
F13 C39 C38 F12 1.0(19) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
F13 C39 C38 C37 -178.4(11) . . . . ?
N3 C1 C4 C8 -171.1(12) . . . . ?
N1 C1 C4 C8 11.7(19) . . . . ?
N3 C1 C4 C5 9.8(18) . . . . ?
N1 C1 C4 C5 -167.4(10) . . . . ?
N3 C1 C4 Fe1 -77.3(14) . . . . ?
N1 C1 C4 Fe1 105.5(11) . . . . ?
C47 C42 C43 F16 -178.6(12) . . . . ?
P2 C42 C43 F16 -6(2) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
P2 C42 C43 C44 173.1(13) . . . . ?
F17 C44 C43 F16 -4(2) . . . . ?
C45 C44 C43 F16 177.6(15) . . . . ?
F17 C44 C43 C42 177.4(16) . . . . ?
C45 C44 C43 C42 -1(3) . . . . ?
C29 C28 C27 C26 -0.8(14) . . . . ?
Fe2 C28 C27 C26 59.4(8) . . . . ?
C29 C28 C27 Fe2 -60.2(9) . . . . ?
F25 C63 C62 F24 -1.2(18) . . . . ?
C58 C63 C62 F24 -178.6(12) . . . . ?
F25 C63 C62 C61 177.9(13) . . . . ?
C58 C63 C62 C61 1(2) . . . . ?
C49 C50 C51 C52 -2.2(14) . . . . ?
Fe3 C50 C51 C52 -60.4(8) . . . . ?
C49 C50 C51 Fe3 58.2(8) . . . . ?
C33 C34 C35 C31 -0.1(13) . . . . ?
Fe2 C34 C35 C31 59.0(8) . . . . ?
C33 C34 C35 Fe2 -59.1(9) . . . . ?
C32 C31 C35 C34 0.3(13) . . . . ?
P2 C31 C35 C34 -176.8(8) . . . . ?
Fe2 C31 C35 C34 -59.8(8) . . . . ?
C32 C31 C35 Fe2 60.1(8) . . . . ?
P2 C31 C35 Fe2 -117.0(8) . . . . ?
C8 C4 C5 C6 -3.0(14) . . . . ?
C1 C4 C5 C6 176.2(11) . . . . ?
Fe1 C4 C5 C6 -60.6(8) . . . . ?
C8 C4 C5 Fe1 57.5(9) . . . . ?
C1 C4 C5 Fe1 -123.2(12) . . . . ?
C4 C5 C6 C7 1.3(13) . . . . ?
Fe1 C5 C6 C7 -59.9(8) . . . . ?
C4 C5 C6 Fe1 61.2(8) . . . . ?
C51 C50 C49 C48 0.6(13) . . . . ?
Fe3 C50 C49 C48 58.3(8) . . . . ?
C51 C50 C49 Fe3 -57.7(8) . . . . ?
C50 C51 C52 C48 3.0(14) . . . . ?
Fe3 C51 C52 C48 -57.5(8) . . . . ?
C50 C51 C52 Fe3 60.6(8) . . . . ?
C56 C55 C54 C53 -1.4(15) . . . . ?
Fe3 C55 C54 C53 -58.9(8) . . . . ?
C56 C55 C54 Fe3 57.5(10) . . . . ?
C60 C59 C58 C63 -2(2) . . . . ?
F21 C59 C58 C63 180.0(10) . . . . ?
C60 C59 C58 P3 172.5(11) . . . . ?
F21 C59 C58 P3 -5.2(17) . . . . ?
C62 C63 C58 C59 0.9(18) . . . . ?
F25 C63 C58 C59 -176.5(10) . . . . ?
C62 C63 C58 P3 -173.5(11) . . . . ?
F25 C63 C58 P3 9.2(17) . . . . ?
C53 P3 C58 C59 -116.6(11) . . . . ?
C64 P3 C58 C59 138.6(11) . . . . ?
C53 P3 C58 C63 57.3(12) . . . . ?
C64 P3 C58 C63 -47.5(13) . . . . ?
F28 C67 C66 C65 -179.8(11) . . . . ?
C68 C67 C66 C65 1(2) . . . . ?
F28 C67 C66 F27 -2(2) . . . . ?
C68 C67 C66 F27 179.6(11) . . . . ?
F26 C65 C66 C67 177.0(11) . . . . ?
C64 C65 C66 C67 -2(2) . . . . ?
F26 C65 C66 F27 -1.1(19) . . . . ?
C64 C65 C66 F27 -179.7(11) . . . . ?
C41 C36 C37 F11 178.5(11) . . . . ?
P2 C36 C37 F11 0.8(17) . . . . ?
C41 C36 C37 C38 0.7(19) . . . . ?
P2 C36 C37 C38 -177.0(10) . . . . ?
F12 C38 C37 F11 0.9(18) . . . . ?
C39 C38 C37 F11 -179.7(11) . . . . ?
F12 C38 C37 C36 178.8(11) . . . . ?
C39 C38 C37 C36 -2(2) . . . . ?
F24 C62 C61 F23 -2(2) . . . . ?
C63 C62 C61 F23 178.4(12) . . . . ?
F24 C62 C61 C60 178.4(13) . . . . ?
C63 C62 C61 C60 -1(2) . . . . ?
F22 C60 C61 F23 3(2) . . . . ?
C59 C60 C61 F23 -179.7(13) . . . . ?
F22 C60 C61 C62 -177.5(13) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C54 C55 C56 C57 1.1(15) . . . . ?
Fe3 C55 C56 C57 59.6(8) . . . . ?
C54 C55 C56 Fe3 -58.5(10) . . . . ?
C5 C6 C7 C8 0.9(14) . . . . ?
Fe1 C6 C7 C8 -58.0(9) . . . . ?
C5 C6 C7 Fe1 58.9(8) . . . . ?
F5 C19 C14 C15 179.8(10) . . . . ?
C18 C19 C14 C15 -1.7(17) . . . . ?
F5 C19 C14 P1 -0.9(16) . . . . ?
C18 C19 C14 P1 177.6(9) . . . . ?
F1 C15 C14 C19 -177.5(10) . . . . ?
C16 C15 C14 C19 3.5(18) . . . . ?
F1 C15 C14 P1 3.2(16) . . . . ?
C16 C15 C14 P1 -175.8(10) . . . . ?
C9 P1 C14 C19 108.4(10) . . . . ?
C20 P1 C14 C19 -137.5(10) . . . . ?
Ag1 P1 C14 C19 -22.2(12) . . . . ?
C9 P1 C14 C15 -72.3(11) . . . . ?
C20 P1 C14 C15 41.8(11) . . . . ?
Ag1 P1 C14 C15 157.0(8) . . . . ?
F29 C68 C69 F30 6.1(17) . . . . ?
C67 C68 C69 F30 -171.3(11) . . . . ?
F29 C68 C69 C64 179.2(11) . . . . ?
C67 C68 C69 C64 2(2) . . . . ?
C65 C64 C69 F30 171.2(11) . . . . ?
P3 C64 C69 F30 -0.7(19) . . . . ?
C65 C64 C69 C68 -1.8(19) . . . . ?
P3 C64 C69 C68 -173.7(10) . . . . ?
C43 C42 C47 F20 179.1(11) . . . . ?
P2 C42 C47 F20 5.6(16) . . . . ?
C43 C42 C47 C46 1.6(19) . . . . ?
P2 C42 C47 C46 -171.9(10) . . . . ?
C55 C56 C57 C53 -0.3(14) . . . . ?
Fe3 C56 C57 C53 59.8(8) . . . . ?
C55 C56 C57 Fe3 -60.1(9) . . . . ?
C20 P1 C9 C10 97.4(11) . . . . ?
C14 P1 C9 C10 -155.6(11) . . . . ?
Ag1 P1 C9 C10 -22.4(12) . . . . ?
C20 P1 C9 C13 -89.8(12) . . . . ?
C14 P1 C9 C13 17.2(13) . . . . ?
Ag1 P1 C9 C13 150.4(10) . . . . ?
C20 P1 C9 Fe1 -178.0(6) . . . . ?
C14 P1 C9 Fe1 -71.0(8) . . . . ?
Ag1 P1 C9 Fe1 62.2(7) . . . . ?
C28 C29 C30 C26 -1.8(14) . . . . ?
Fe2 C29 C30 C26 -60.6(8) . . . . ?
C28 C29 C30 Fe2 58.8(9) . . . . ?
F20 C47 C46 F19 0.8(18) . . . . ?
C42 C47 C46 F19 178.5(11) . . . . ?
F20 C47 C46 C45 180.0(12) . . . . ?
C42 C47 C46 C45 -2(2) . . . . ?
C35 C31 C32 C33 -0.4(14) . . . . ?
P2 C31 C32 C33 176.2(10) . . . . ?
Fe2 C31 C32 C33 59.5(9) . . . . ?
C35 C31 C32 Fe2 -59.9(8) . . . . ?
P2 C31 C32 Fe2 116.7(11) . . . . ?
C34 C33 C32 C31 0.3(14) . . . . ?
Fe2 C33 C32 C31 -58.9(9) . . . . ?
C34 C33 C32 Fe2 59.1(8) . . . . ?
F6 C21 C20 C25 177.4(11) . . . . ?
C22 C21 C20 C25 -1.4(19) . . . . ?
F6 C21 C20 P1 3.7(18) . . . . ?
C22 C21 C20 P1 -175.1(10) . . . . ?
C9 P1 C20 C25 -174.2(10) . . . . ?
C14 P1 C20 C25 74.1(11) . . . . ?
Ag1 P1 C20 C25 -50.0(11) . . . . ?
C9 P1 C20 C21 -0.7(13) . . . . ?
C14 P1 C20 C21 -112.3(11) . . . . ?
Ag1 P1 C20 C21 123.5(10) . . . . ?
C13 C12 C11 C10 1.3(15) . . . . ?
Fe1 C12 C11 C10 -58.1(8) . . . . ?
C13 C12 C11 Fe1 59.4(9) . . . . ?
C5 C4 C8 C7 3.6(14) . . . . ?
C1 C4 C8 C7 -175.6(12) . . . . ?
Fe1 C4 C8 C7 60.4(9) . . . . ?
C5 C4 C8 Fe1 -56.8(8) . . . . ?
C1 C4 C8 Fe1 124.0(13) . . . . ?
C6 C7 C8 C4 -2.8(15) . . . . ?
Fe1 C7 C8 C4 -61.1(9) . . . . ?
C6 C7 C8 Fe1 58.2(9) . . . . ?
F9 C24 C23 F8 -1(2) . . . . ?
C25 C24 C23 F8 -178.6(12) . . . . ?
F9 C24 C23 C22 179.2(12) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
F7 C22 C23 F8 1(2) . . . . ?
C21 C22 C23 F8 179.7(12) . . . . ?
F7 C22 C23 C24 -178.9(12) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C51 C52 C48 C49 -2.7(13) . . . . ?
Fe3 C52 C48 C49 -60.9(8) . . . . ?
C51 C52 C48 C3 171.1(11) . . . . ?
Fe3 C52 C48 C3 112.9(11) . . . . ?
C51 C52 C48 Fe3 58.2(9) . . . . ?
C50 C49 C48 C52 1.3(13) . . . . ?
Fe3 C49 C48 C52 60.9(8) . . . . ?
C50 C49 C48 C3 -172.3(11) . . . . ?
Fe3 C49 C48 C3 -112.8(12) . . . . ?
C50 C49 C48 Fe3 -59.5(8) . . . . ?
N3 C3 C48 C52 9.8(17) . . . . ?
N2 C3 C48 C52 -168.0(10) . . . . ?
N3 C3 C48 C49 -177.5(10) . . . . ?
N2 C3 C48 C49 4.7(17) . . . . ?
N3 C3 C48 Fe3 95.6(11) . . . . ?
N2 C3 C48 Fe3 -82.2(11) . . . . ?
C13 C9 C10 C11 1.7(14) . . . . ?
P1 C9 C10 C11 175.7(8) . . . . ?
Fe1 C9 C10 C11 61.1(8) . . . . ?
C13 C9 C10 Fe1 -59.3(8) . . . . ?
P1 C9 C10 Fe1 114.7(9) . . . . ?
C12 C11 C10 C9 -1.9(14) . . . . ?
Fe1 C11 C10 C9 -61.1(9) . . . . ?
C12 C11 C10 Fe1 59.2(9) . . . . ?
F3 C17 C18 F4 0.4(19) . . . . ?
C16 C17 C18 F4 -177.0(12) . . . . ?
F3 C17 C18 C19 -177.9(11) . . . . ?
C16 C17 C18 C19 5(2) . . . . ?
F5 C19 C18 C17 176.3(11) . . . . ?
C14 C19 C18 C17 -2.3(19) . . . . ?
F5 C19 C18 F4 -2.1(16) . . . . ?
C14 C19 C18 F4 179.3(10) . . . . ?
C21 C20 C25 F10 179.3(11) . . . . ?
P1 C20 C25 F10 -6.5(16) . . . . ?
C21 C20 C25 C24 3(2) . . . . ?
P1 C20 C25 C24 176.7(11) . . . . ?
F9 C24 C25 F10 2.7(19) . . . . ?
C23 C24 C25 F10 -179.2(12) . . . . ?
F9 C24 C25 C20 179.4(12) . . . . ?
C23 C24 C25 C20 -3(2) . . . . ?
C28 C27 C26 C30 -0.4(13) . . . . ?
Fe2 C27 C26 C30 58.6(8) . . . . ?
C28 C27 C26 C2 178.8(10) . . . . ?
Fe2 C27 C26 C2 -122.2(11) . . . . ?
C28 C27 C26 Fe2 -59.0(8) . . . . ?
C29 C30 C26 C27 1.4(13) . . . . ?
Fe2 C30 C26 C27 -59.2(8) . . . . ?
C29 C30 C26 C2 -177.8(10) . . . . ?
Fe2 C30 C26 C2 121.6(11) . . . . ?
C29 C30 C26 Fe2 60.6(8) . . . . ?
N2 C2 C26 C27 -173.6(11) . . . . ?
N1 C2 C26 C27 3.4(16) . . . . ?
N2 C2 C26 C30 5.5(17) . . . . ?
N1 C2 C26 C30 -177.5(10) . . . . ?
N2 C2 C26 Fe2 95.5(13) . . . . ?
N1 C2 C26 Fe2 -87.4(13) . . . . ?
C11 C12 C13 C9 -0.3(15) . . . . ?
Fe1 C12 C13 C9 59.0(8) . . . . ?
C11 C12 C13 Fe1 -59.3(9) . . . . ?
C10 C9 C13 C12 -0.9(14) . . . . ?
P1 C9 C13 C12 -174.7(9) . . . . ?
Fe1 C9 C13 C12 -59.4(9) . . . . ?
C10 C9 C13 Fe1 58.5(8) . . . . ?
P1 C9 C13 Fe1 -115.3(10) . . . . ?
F19 C46 C45 F18 4(2) . . . . ?
C47 C46 C45 F18 -175.6(12) . . . . ?
F19 C46 C45 C44 -179.7(15) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
F17 C44 C45 F18 -1(3) . . . . ?
C43 C44 C45 F18 177.4(14) . . . . ?
F17 C44 C45 C46 -178.2(15) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C56 C57 C53 C54 -0.5(13) . . . . ?
Fe3 C57 C53 C54 58.8(8) . . . . ?
C56 C57 C53 P3 -176.7(7) . . . . ?
Fe3 C57 C53 P3 -117.4(8) . . . . ?
C56 C57 C53 Fe3 -59.3(8) . . . . ?
C55 C54 C53 C57 1.2(14) . . . . ?
Fe3 C54 C53 C57 -58.1(8) . . . . ?
C55 C54 C53 P3 176.7(9) . . . . ?
Fe3 C54 C53 P3 117.4(10) . . . . ?
C55 C54 C53 Fe3 59.3(9) . . . . ?
C58 P3 C53 C57 140.6(10) . . . . ?
C64 P3 C53 C57 -111.7(10) . . . . ?
C58 P3 C53 C54 -34.5(13) . . . . ?
C64 P3 C53 C54 73.1(12) . . . . ?
C58 P3 C53 Fe3 57.9(9) . . . . ?
C64 P3 C53 Fe3 165.5(7) . . . . ?
Cl2 C101 C100 Cl11 -38(5) . . . . ?
Cl22 C998 C102 Cl21 70(5) . . . . ?
