#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111129.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_4111129
loop_
_publ_author_name
'Sara R. Halper'
'Loi Do'
'Jay R. Stork'
'Seth M. Cohen'
_publ_section_title
;
 Topological Control in Heterometallic Metal-Organic Frameworks by Anion
 Templating and Metalloligand Design
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15255
_journal_page_last               15268
_journal_paper_doi               10.1021/ja0645483
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C42 H30 Ag Fe N9, F6 P, 1.5(C6 H6), 3.5(C2 H3 N)'
_chemical_formula_sum            'C58 H43.5 Ag F6 Fe N12.5 P'
_chemical_formula_weight         1224.24
_chemical_name_common            MOF-Fe/AgPF₆-1
_chemical_name_systematic
; 
 ? 
;
_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                110.124(3)
_cell_angle_beta                 112.084(3)
_cell_angle_gamma                98.571(3)
_cell_formula_units_Z            2
_cell_length_a                   13.089(3)
_cell_length_b                   16.265(3)
_cell_length_c                   16.105(3)
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.28
_cell_volume                     2826.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23676
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.90491
_exptl_absorpt_correction_T_min  0.74562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0508
_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)+(0.0824P)²+2.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                7966
_reflns_number_total             10208
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0645483rom20060627_113302_05.cif
_cod_data_source_block           MOF-Fe/AgPF~6~-1
_cod_original_cell_volume        2826.3(9)
_cod_original_formula_sum        'C58 H43.50 Ag F6 Fe N12.50 P'
_cod_database_code               4111129
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 0.76846(3) 0.95172(2) 0.27414(2) 0.04572(13) Uani 1 1 d . . .
Fe1 Fe 0.82085(4) 0.58756(3) 0.66803(4) 0.02110(14) Uani 1 1 d . . .
C1 C 0.6612(3) 0.4876(2) 0.4507(3) 0.0252(8) Uani 1 1 d . . .
H1 H 0.6359 0.4325 0.4558 0.030 Uiso 1 1 calc R . .
C2 C 0.6191(3) 0.4968(3) 0.3615(3) 0.0284(8) Uani 1 1 d . . .
H2 H 0.5631 0.4505 0.2974 0.034 Uiso 1 1 calc R . .
C3 C 0.6750(3) 0.5864(3) 0.3856(3) 0.0278(8) Uani 1 1 d . . .
H3 H 0.6644 0.6141 0.3411 0.033 Uiso 1 1 calc R . .
C4 C 0.7515(3) 0.6297(2) 0.4895(3) 0.0241(8) Uani 1 1 d . . .
C5 C 0.8259(3) 0.7198(2) 0.5458(3) 0.0276(8) Uani 1 1 d . . .
C6 C 0.9053(3) 0.7587(2) 0.6460(3) 0.0300(8) Uani 1 1 d . . .
C7 C 0.9888(4) 0.8486(3) 0.7047(3) 0.0412(10) Uani 1 1 d . . .
H7 H 0.9989 0.8952 0.6829 0.049 Uiso 1 1 calc R . .
C8 C 1.0513(4) 0.8560(3) 0.7972(3) 0.0461(11) Uani 1 1 d . . .
H8 H 1.1144 0.9078 0.8518 0.055 Uiso 1 1 calc R . .
C9 C 1.0041(4) 0.7721(3) 0.7963(3) 0.0364(9) Uani 1 1 d . . .
H9 H 1.0305 0.7592 0.8525 0.044 Uiso 1 1 calc R . .
C10 C 0.8188(3) 0.7796(2) 0.4929(3) 0.0309(9) Uani 1 1 d . . .
C11 C 0.9003(5) 0.7986(4) 0.4613(4) 0.0565(14) Uani 1 1 d . D .
H11 H 0.9646 0.7759 0.4755 0.068 Uiso 1 1 calc R . .
C12 C 0.8868(5) 0.8509(4) 0.4089(5) 0.0617(15) Uani 1 1 d . . .
H12 H 0.9432 0.8635 0.3874 0.074 Uiso 1 1 calc R D .
C13 C 0.7252(4) 0.8710(3) 0.4225(3) 0.0363(9) Uani 1 1 d . . .
H13 H 0.6644 0.8976 0.4110 0.044 Uiso 1 1 calc R D .
C14 C 0.7328(3) 0.8198(3) 0.4757(3) 0.0334(9) Uani 1 1 d . D .
H14 H 0.6784 0.8122 0.5005 0.040 Uiso 1 1 calc R . .
C15 C 0.6209(3) 0.6599(3) 0.6316(3) 0.0293(8) Uani 1 1 d . . .
H15 H 0.5954 0.6335 0.5618 0.035 Uiso 1 1 calc R . .
C16 C 0.5695(3) 0.7168(3) 0.6800(3) 0.0330(9) Uani 1 1 d . . .
H16 H 0.5054 0.7353 0.6495 0.040 Uiso 1 1 calc R . .
C17 C 0.6295(3) 0.7397(3) 0.7787(3) 0.0340(9) Uani 1 1 d . . .
H17 H 0.6151 0.7773 0.8303 0.041 Uiso 1 1 calc R . .
C18 C 0.7179(3) 0.6971(2) 0.7905(3) 0.0266(8) Uani 1 1 d . . .
C19 C 0.7992(3) 0.7004(2) 0.8777(3) 0.0284(8) Uani 1 1 d . . .
C20 C 0.8833(3) 0.6558(3) 0.8861(3) 0.0296(8) Uani 1 1 d . . .
C21 C 0.9611(4) 0.6502(3) 0.9718(3) 0.0414(10) Uani 1 1 d . . .
H21 H 0.9700 0.6800 1.0374 0.050 Uiso 1 1 calc R . .
C22 C 1.0209(4) 0.5942(3) 0.9427(3) 0.0489(12) Uani 1 1 d . . .
H22 H 1.0785 0.5769 0.9838 0.059 Uiso 1 1 calc R . .
C23 C 0.9809(4) 0.5669(3) 0.8402(3) 0.0385(10) Uani 1 1 d . . .
H23 H 1.0083 0.5275 0.8008 0.046 Uiso 1 1 calc R . .
C24 C 0.7954(3) 0.7563(2) 0.9715(3) 0.0301(8) Uani 1 1 d . . .
C25 C 0.8826(4) 0.8384(3) 1.0417(3) 0.0384(10) Uani 1 1 d . . .
H25 H 0.9477 0.8590 1.0326 0.046 Uiso 1 1 calc R . .
C26 C 0.8739(4) 0.8901(3) 1.1256(3) 0.0408(10) Uani 1 1 d . . .
H26 H 0.9344 0.9467 1.1732 0.049 Uiso 1 1 calc R . .
C27 C 0.7030(4) 0.7846(3) 1.0760(3) 0.0520(13) Uani 1 1 d . . .
H27 H 0.6403 0.7643 1.0879 0.062 Uiso 1 1 calc R . .
C28 C 0.7043(4) 0.7293(3) 0.9896(4) 0.0493(12) Uani 1 1 d . . .
H28 H 0.6428 0.6730 0.9430 0.059 Uiso 1 1 calc R . .
C29 C 0.6317(3) 0.4504(3) 0.6511(3) 0.0309(8) Uani 1 1 d . . .
H29 H 0.6069 0.4973 0.6846 0.037 Uiso 1 1 calc R . .
C30 C 0.5753(4) 0.3554(3) 0.6112(3) 0.0370(9) Uani 1 1 d . . .
H30 H 0.5077 0.3274 0.6132 0.044 Uiso 1 1 calc R . .
C31 C 0.6362(3) 0.3106(3) 0.5686(3) 0.0303(8) Uani 1 1 d . . .
H31 H 0.6181 0.2456 0.5344 0.036 Uiso 1 1 calc R . .
C32 C 0.7314(3) 0.3797(2) 0.5853(3) 0.0228(7) Uani 1 1 d . . .
C33 C 0.8193(3) 0.3684(2) 0.5583(3) 0.0226(7) Uani 1 1 d . . .
C34 C 0.9160(3) 0.4395(2) 0.5843(3) 0.0237(7) Uani 1 1 d . . .
C35 C 1.0169(3) 0.4308(3) 0.5739(3) 0.0313(9) Uani 1 1 d . . .
H35 H 1.0286 0.3748 0.5412 0.038 Uiso 1 1 calc R . .
C36 C 1.0948(3) 0.5182(3) 0.6200(3) 0.0328(9) Uani 1 1 d . . .
H36 H 1.1710 0.5343 0.6262 0.039 Uiso 1 1 calc R . .
C37 C 1.0401(3) 0.5790(3) 0.6560(3) 0.0276(8) Uani 1 1 d . . .
H37 H 1.0740 0.6443 0.6898 0.033 Uiso 1 1 calc R . .
C38 C 0.8090(3) 0.2730(2) 0.4955(3) 0.0258(8) Uani 1 1 d . . .
C39 C 0.8140(4) 0.2048(3) 0.5279(3) 0.0326(9) Uani 1 1 d . . .
H39 H 0.8255 0.2175 0.5935 0.039 Uiso 1 1 calc R . .
C40 C 0.8020(4) 0.1180(3) 0.4635(3) 0.0364(9) Uani 1 1 d . . .
H40 H 0.8061 0.0717 0.4869 0.044 Uiso 1 1 calc R . .
C41 C 0.7779(4) 0.1610(3) 0.3389(3) 0.0433(11) Uani 1 1 d . . .
H41 H 0.7648 0.1463 0.2725 0.052 Uiso 1 1 calc R . .
C42 C 0.7888(4) 0.2493(3) 0.3981(3) 0.0384(10) Uani 1 1 d . . .
H42 H 0.7825 0.2939 0.3725 0.046 Uiso 1 1 calc R . .
N1 N 0.7411(2) 0.56549(19) 0.5276(2) 0.0221(6) Uani 1 1 d . . .
N2 N 0.9176(3) 0.7125(2) 0.7064(2) 0.0274(7) Uani 1 1 d . . .
N3 N 0.7987(3) 0.8849(2) 0.3865(3) 0.0419(9) Uani 1 1 d . D .
N4 N 0.7098(3) 0.6482(2) 0.6965(2) 0.0254(6) Uani 1 1 d . . .
N5 N 0.8986(3) 0.6039(2) 0.8049(2) 0.0265(7) Uani 1 1 d . . .
N6 N 0.7855(3) 0.8652(2) 1.1436(2) 0.0372(8) Uani 1 1 d . . .
N7 N 0.7246(2) 0.46630(19) 0.6360(2) 0.0225(6) Uani 1 1 d . . .
N8 N 0.9331(2) 0.53314(19) 0.6365(2) 0.0238(6) Uani 1 1 d . . .
N9 N 0.7848(3) 0.0951(2) 0.3699(3) 0.0378(8) Uani 1 1 d . . .
P1 P 0.5000 1.0000 0.5000 0.0488(4) Uani 1 2 d S . .
F1 F 0.4602(4) 1.0830(3) 0.4848(3) 0.0953(12) Uani 1 1 d . . .
F2 F 0.5028(4) 0.9660(3) 0.3976(3) 0.1047(14) Uani 1 1 d . . .
F3 F 0.3697(3) 0.9428(3) 0.4508(4) 0.1170(16) Uani 1 1 d . . .
P2 P 0.5198(3) 0.4601(2) 0.9092(2) 0.0655(8) Uani 0.50 1 d P A -1
F4 F 0.4527(8) 0.3649(5) 0.8155(5) 0.098(3) Uani 0.50 1 d P A -1
F5 F 0.5850(10) 0.5563(7) 1.0063(7) 0.089(3) Uani 0.50 1 d P A -1
F6 F 0.4589(11) 0.4236(8) 0.9626(8) 0.110(4) Uani 0.50 1 d P A -1
F7 F 0.4159(7) 0.4978(5) 0.8677(6) 0.089(2) Uani 0.50 1 d P A -1
F8 F 0.6239(8) 0.4245(6) 0.9508(6) 0.114(3) Uani 0.50 1 d P A -1
F9 F 0.5789(8) 0.4973(6) 0.8553(6) 0.102(3) Uani 0.50 1 d P A -1
C43 C 0.4223(12) 0.5925(9) 0.1394(7) 0.107(6) Uani 0.50 1 d PG B -1
H43 H 0.4681 0.5595 0.1170 0.128 Uiso 0.50 1 calc PR B -1
C44 C 0.4649(8) 0.6884(9) 0.1908(8) 0.085(4) Uani 0.50 1 d PG B -1
H44 H 0.5397 0.7209 0.2034 0.102 Uiso 0.50 1 calc PR B -1
C45 C 0.3979(10) 0.7366(6) 0.2236(7) 0.096(9) Uani 0.50 1 d PG B -1
H45 H 0.4270 0.8021 0.2587 0.115 Uiso 0.50 1 calc PR B -1
C46 C 0.2884(10) 0.6891(9) 0.2051(8) 0.094(5) Uani 0.50 1 d PG B -1
H46 H 0.2426 0.7221 0.2275 0.112 Uiso 0.50 1 calc PR B -1
C47 C 0.2458(8) 0.5932(10) 0.1537(8) 0.115(7) Uani 0.50 1 d PG B -1
H47 H 0.1709 0.5607 0.1411 0.138 Uiso 0.50 1 calc PR B -1
C48 C 0.3128(13) 0.5449(6) 0.1209(6) 0.103(6) Uani 0.50 1 d PG B -1
H48 H 0.2837 0.4794 0.0858 0.124 Uiso 0.50 1 calc PR B -1
C49 C 0.1654(11) 1.0408(11) 0.1598(15) 0.060(4) Uani 0.50 1 d P C -1
H49 H 0.1447 1.0955 0.1679 0.071 Uiso 0.50 1 calc PR C -1
C50 C 0.1775(11) 0.9989(10) 0.0882(13) 0.049(3) Uani 0.50 1 d P C -1
H50 H 0.1721 1.0249 0.0428 0.059 Uiso 0.50 1 calc PR C -1
C51 C 0.1987(10) 0.9159(11) 0.0682(12) 0.057(4) Uani 0.50 1 d P C -1
H51 H 0.2063 0.8868 0.0096 0.068 Uiso 0.50 1 calc PR C -1
C52 C 0.2087(8) 0.8754(7) 0.1271(8) 0.052(2) Uani 0.50 1 d P C -1
H52 H 0.2203 0.8168 0.1106 0.063 Uiso 0.50 1 calc PR C -1
C53 C 0.2020(9) 0.9197(8) 0.2124(8) 0.056(3) Uani 0.50 1 d P C -1
H53 H 0.2100 0.8918 0.2566 0.068 Uiso 0.50 1 calc PR C -1
C54 C 0.1841(9) 1.0036(8) 0.2361(8) 0.060(3) Uani 0.50 1 d P C -1
H54 H 0.1835 1.0366 0.2973 0.072 Uiso 0.50 1 calc PR C -1
N10 N 0.5439(7) 0.9157(6) 0.1827(7) 0.055(2) Uani 0.50 1 d PD D -1
C55 C 0.5179(7) 0.9748(6) 0.2134(7) 0.044(2) Uani 0.50 1 d PD D -1
C56 C 0.4865(8) 1.0569(6) 0.2556(8) 0.048(2) Uani 0.50 1 d PD D -1
H56A H 0.5205 1.0795 0.3280 0.073 Uiso 0.50 1 calc PR D -1
H56B H 0.4016 1.0405 0.2271 0.073 Uiso 0.50 1 calc PR D -1
H56C H 0.5164 1.1053 0.2397 0.073 Uiso 0.50 1 calc PR D -1
N11 N -0.0013(14) 0.2622(10) 0.7695(10) 0.082(4) Uani 0.50 1 d PD E 5
C57 C 0.0730(12) 0.3150(13) 0.7907(18) 0.057(5) Uani 0.50 1 d PD E 5
C58 C 0.1722(17) 0.3882(14) 0.8139(19) 0.095(7) Uani 0.50 1 d PD E 5
N12 N 0.0718(13) 0.9613(8) 0.3525(9) 0.101(5) Uani 0.50 1 d PD F 3
C59 C 0.1091(13) 0.9231(11) 0.3153(13) 0.078(4) Uani 0.50 1 d PD F 3
C60 C 0.1607(17) 0.8672(15) 0.2576(13) 0.139(7) Uani 0.50 1 d PD F 3
H60A H 0.1318 0.8023 0.2435 0.209 Uiso 0.50 1 calc PR F 3
H60B H 0.2457 0.8902 0.2966 0.209 Uiso 0.50 1 calc PR F 3
H60C H 0.1386 0.8724 0.1948 0.209 Uiso 0.50 1 calc PR F 3
N13 N 0.3559(12) 0.7527(11) 0.8338(10) 0.133(6) Uani 0.50 1 d PD . .
C61 C 0.3447(8) 0.7321(6) 0.8805(7) 0.041(2) Uiso 0.50 1 d PD . .
C62 C 0.3258(14) 0.6939(10) 0.9466(10) 0.098(5) Uani 0.50 1 d PD . .
N14 N 0.5433(9) 0.8518(8) 0.1962(8) 0.083(3) Uani 0.50 1 d PD G 3
C63 C 0.4710(11) 0.8133(9) 0.2011(10) 0.075(4) Uani 0.50 1 d PD G 3
C64 C 0.3743(16) 0.7611(14) 0.2063(15) 0.101(7) Uani 0.50 1 d PD G 3
H64A H 0.3708 0.7978 0.2672 0.151 Uiso 0.50 1 calc PR G 3
H64B H 0.3861 0.7032 0.2070 0.151 Uiso 0.50 1 calc PR G 3
H64C H 0.3012 0.7473 0.1481 0.151 Uiso 0.50 1 calc PR G 3
C65 C 0.3498(17) 0.9916(13) 0.2002(19) 0.49(6) Uani 0.50 1 d PG H 3
H65 H 0.4211 0.9798 0.2268 0.584 Uiso 0.50 1 calc PR H 3
C66 C 0.3221(17) 1.0575(11) 0.2624(11) 0.164(11) Uani 0.50 1 d PG H 3
H66 H 0.3746 1.0907 0.3315 0.197 Uiso 0.50 1 calc PR H 3
C67 C 0.2177(19) 1.0748(9) 0.2236(17) 0.101(6) Uani 0.50 1 d PG H 3
H67 H 0.1988 1.1199 0.2661 0.122 Uiso 0.50 1 calc PR H 3
C68 C 0.1409(14) 1.0263(17) 0.1225(19) 0.22(2) Uani 0.50 1 d PG H 3
H68 H 0.0696 1.0382 0.0960 0.260 Uiso 0.50 1 calc PR H 3
C69 C 0.169(2) 0.9605(17) 0.0603(11) 0.18(2) Uani 0.50 1 d PG H 3
H69 H 0.1161 0.9273 -0.0088 0.222 Uiso 0.50 1 calc PR H 3
C70 C 0.273(3) 0.9431(13) 0.0991(17) 0.24(2) Uani 0.50 1 d PG H 3
H70 H 0.2919 0.8981 0.0566 0.291 Uiso 0.50 1 calc PR H 3
N15 N 0.631(2) 0.971(3) 0.019(3) 0.235(16) Uani 0.50 1 d PD I -4
C71 C 0.5497(19) 0.977(2) -0.0018(18) 0.107(9) Uani 0.50 1 d PD I -4
C72 C 0.442(3) 0.996(3) -0.054(3) 0.27(3) Uani 0.50 1 d PD I -4
N16 N 0.208(3) 0.421(4) 0.801(3) 0.35(3) Uani 0.50 1 d PD J 6
C73 C 0.129(3) 0.388(3) 0.796(2) 0.32(5) Uani 0.50 1 d PD J 6
C74 C 0.027(3) 0.3225(18) 0.781(3) 0.148(17) Uani 0.50 1 d PD J 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N6 Ag1 N9 145.04(12) 1_554 1_565
N6 Ag1 N3 110.48(12) 1_554 .
N9 Ag1 N3 101.05(12) 1_565 .
N6 Ag1 N10 96.7(2) 1_554 .
N9 Ag1 N10 89.1(2) 1_565 .
N3 Ag1 N10 105.1(2) . .
N5 Fe1 N7 87.15(13) . .
N5 Fe1 N8 91.34(12) . .
N7 Fe1 N8 90.51(12) . .
N5 Fe1 N1 177.64(12) . .
N7 Fe1 N1 90.85(12) . .
N8 Fe1 N1 87.45(12) . .
N5 Fe1 N2 90.74(13) . .
N7 Fe1 N2 177.24(12) . .
N8 Fe1 N2 91.31(12) . .
N1 Fe1 N2 91.31(12) . .
N5 Fe1 N4 90.88(12) . .
N7 Fe1 N4 92.54(12) . .
N8 Fe1 N4 176.32(12) . .
N1 Fe1 N4 90.44(12) . .
N2 Fe1 N4 85.72(12) . .
N1 C1 C2 112.0(3) . .
N1 C1 H1 124.0 . .
C2 C1 H1 124.0 . .
C3 C2 C1 106.2(3) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.1(3) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
C5 C4 N1 124.3(3) . .
C5 C4 C3 127.1(3) . .
N1 C4 C3 108.6(3) . .
C4 C5 C6 126.0(3) . .
C4 C5 C10 116.3(3) . .
C6 C5 C10 117.8(3) . .
C5 C6 N2 124.2(3) . .
C5 C6 C7 127.7(4) . .
N2 C6 C7 108.1(4) . .
C8 C7 C6 107.8(4) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
C7 C8 C9 106.4(4) . .
C7 C8 H8 126.8 . .
C9 C8 H8 126.8 . .
N2 C9 C8 111.8(4) . .
N2 C9 H9 124.1 . .
C8 C9 H9 124.1 . .
C14 C10 C11 117.3(4) . .
C14 C10 C5 121.4(3) . .
C11 C10 C5 121.3(3) . .
C12 C11 C10 118.9(4) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N3 C12 C11 123.6(4) . .
N3 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
N3 C13 C14 123.1(4) . .
N3 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C10 C14 C13 120.0(3) . .
C10 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N4 C15 C16 111.2(3) . .
N4 C15 H15 124.4 . .
C16 C15 H15 124.4 . .
C17 C16 C15 106.6(3) . .
C17 C16 H16 126.7 . .
C15 C16 H16 126.7 . .
C16 C17 C18 107.3(3) . .
C16 C17 H17 126.3 . .
C18 C17 H17 126.3 . .
C19 C18 N4 123.9(3) . .
C19 C18 C17 127.8(3) . .
N4 C18 C17 108.3(3) . .
C18 C19 C20 126.1(3) . .
C18 C19 C24 116.7(3) . .
C20 C19 C24 117.2(3) . .
N5 C20 C19 122.9(3) . .
N5 C20 C21 108.8(3) . .
C19 C20 C21 128.2(4) . .
C22 C21 C20 107.2(4) . .
C22 C21 H21 126.4 . .
C20 C21 H21 126.4 . .
C21 C22 C23 106.8(4) . .
C21 C22 H22 126.6 . .
C23 C22 H22 126.6 . .
N5 C23 C22 111.3(4) . .
N5 C23 H23 124.3 . .
C22 C23 H23 124.3 . .
C28 C24 C25 117.9(4) . .
C28 C24 C19 121.6(3) . .
C25 C24 C19 120.4(3) . .
C24 C25 C26 118.9(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
N6 C26 C25 123.8(4) . .
N6 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
N6 C27 C28 123.3(4) . .
N6 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C24 C28 C27 119.5(4) . .
C24 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
N7 C29 C30 111.3(3) . .
N7 C29 H29 124.3 . .
C30 C29 H29 124.3 . .
C31 C30 C29 106.9(3) . .
C31 C30 H30 126.6 . .
C29 C30 H30 126.6 . .
C30 C31 C32 106.9(3) . .
C30 C31 H31 126.5 . .
C32 C31 H31 126.5 . .
C33 C32 N7 123.3(3) . .
C33 C32 C31 128.4(3) . .
N7 C32 C31 108.4(3) . .
C32 C33 C34 125.4(3) . .
C32 C33 C38 117.5(3) . .
C34 C33 C38 117.2(3) . .
C33 C34 N8 123.7(3) . .
C33 C34 C35 127.3(3) . .
N8 C34 C35 108.7(3) . .
C36 C35 C34 107.3(3) . .
C36 C35 H35 126.4 . .
C34 C35 H35 126.4 . .
C35 C36 C37 106.6(3) . .
C35 C36 H36 126.7 . .
C37 C36 H36 126.7 . .
N8 C37 C36 111.4(3) . .
N8 C37 H37 124.3 . .
C36 C37 H37 124.3 . .
C39 C38 C42 117.6(3) . .
C39 C38 C33 123.3(3) . .
C42 C38 C33 119.1(3) . .
C40 C39 C38 118.9(4) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
N9 C40 C39 123.7(4) . .
N9 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
N9 C41 C42 123.1(4) . .
N9 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C41 C42 C38 119.8(4) . .
C41 C42 H42 120.1 . .
C38 C42 H42 120.1 . .
C1 N1 C4 106.1(3) . .
C1 N1 Fe1 126.9(2) . .
C4 N1 Fe1 126.9(2) . .
C9 N2 C6 105.9(3) . .
C9 N2 Fe1 127.4(3) . .
C6 N2 Fe1 126.7(3) . .
C13 N3 C12 116.8(4) . .
C13 N3 Ag1 123.0(3) . .
C12 N3 Ag1 120.0(3) . .
C15 N4 C18 106.5(3) . .
C15 N4 Fe1 126.5(2) . .
C18 N4 Fe1 126.6(2) . .
C23 N5 C20 105.8(3) . .
C23 N5 Fe1 125.8(3) . .
C20 N5 Fe1 128.4(2) . .
C26 N6 C27 116.5(3) . .
C26 N6 Ag1 123.4(3) . 1_556
C27 N6 Ag1 120.0(3) . 1_556
C29 N7 C32 106.5(3) . .
C29 N7 Fe1 125.5(2) . .
C32 N7 Fe1 127.8(2) . .
C37 N8 C34 106.0(3) . .
C37 N8 Fe1 126.8(2) . .
C34 N8 Fe1 127.1(2) . .
C41 N9 C40 116.8(3) . .
C41 N9 Ag1 123.2(3) . 1_545
C40 N9 Ag1 119.9(2) . 1_545
F3 P1 F3 179.998(1) 2_676 .
F3 P1 F2 92.4(3) 2_676 2_676
F3 P1 F2 87.6(3) . 2_676
F3 P1 F2 87.6(3) 2_676 .
F3 P1 F2 92.4(3) . .
F2 P1 F2 180.0(4) 2_676 .
F3 P1 F1 91.7(2) 2_676 .
F3 P1 F1 88.3(2) . .
F2 P1 F1 89.7(2) 2_676 .
F2 P1 F1 90.3(2) . .
F3 P1 F1 88.3(2) 2_676 2_676
F3 P1 F1 91.7(2) . 2_676
F2 P1 F1 90.3(2) 2_676 2_676
F2 P1 F1 89.7(2) . 2_676
F1 P1 F1 179.999(2) . 2_676
F4 P2 F9 91.1(5) . .
F4 P2 F6 89.0(6) . .
F9 P2 F6 179.1(7) . .
F4 P2 F8 90.5(5) . .
F9 P2 F8 89.9(6) . .
F6 P2 F8 91.0(7) . .
F4 P2 F7 90.2(4) . .
F9 P2 F7 89.5(5) . .
F6 P2 F7 89.6(6) . .
F8 P2 F7 179.1(5) . .
F4 P2 F5 177.8(6) . .
F9 P2 F5 91.0(5) . .
F6 P2 F5 88.9(4) . .
F8 P2 F5 90.1(6) . .
F7 P2 F5 89.2(5) . .
C44 C43 C48 120.0 . .
C44 C43 H43 120.0 . .
C48 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C54 117.9(13) . .
C50 C49 H49 121.1 . .
C54 C49 H49 121.1 . .
C49 C50 C51 124.0(15) . .
C49 C50 H50 118.0 . .
C51 C50 H50 118.0 . .
C52 C51 C50 122.2(17) . .
C52 C51 H51 118.9 . .
C50 C51 H51 118.9 . .
C51 C52 C53 118.1(12) . .
C51 C52 H52 121.0 . .
C53 C52 H52 121.0 . .
C52 C53 C54 121.3(10) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C53 C54 C49 116.3(11) . .
C53 C54 H54 121.9 . .
C49 C54 H54 121.9 . .
C55 N10 Ag1 111.7(7) . .
N10 C55 C56 178.1(10) . .
N11 C57 C58 176.3(19) . .
N12 C59 C60 178(2) . .
N13 C61 C62 175.9(16) . .
N14 C63 C64 179.2(17) . .
C66 C65 C70 120.0 . .
C66 C65 H65 120.0 . .
C70 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C65 120.0 . .
C69 C70 H70 120.0 . .
C65 C70 H70 120.0 . .
N15 C71 C72 160(3) . .
N16 C73 C74 167(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.205(3) 1_554
Ag1 N9 2.234(3) 1_565
Ag1 N3 2.356(3) .
Ag1 N10 2.605(9) .
Fe1 N5 1.947(3) .
Fe1 N7 1.953(3) .
Fe1 N8 1.959(3) .
Fe1 N1 1.971(3) .
Fe1 N2 1.974(3) .
Fe1 N4 1.978(3) .
C1 N1 1.336(5) .
C1 C2 1.402(5) .
C1 H1 0.9500 .
C2 C3 1.374(5) .
C2 H2 0.9500 .
C3 C4 1.421(5) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 N1 1.396(4) .
C5 C6 1.388(5) .
C5 C10 1.489(5) .
C6 N2 1.399(5) .
C6 C7 1.422(6) .
C7 C8 1.354(6) .
C7 H7 0.9500 .
C8 C9 1.404(6) .
C8 H8 0.9500 .
C9 N2 1.339(5) .
C9 H9 0.9500 .
C10 C14 1.372(5) .
C10 C11 1.382(6) .
C11 C12 1.378(6) .
C11 H11 0.9500 .
C12 N3 1.334(6) .
C12 H12 0.9500 .
C13 N3 1.327(5) .
C13 C14 1.374(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.331(5) .
C15 C16 1.415(5) .
C15 H15 0.9500 .
C16 C17 1.359(6) .
C16 H16 0.9500 .
C17 C18 1.422(5) .
C17 H17 0.9500 .
C18 C19 1.384(5) .
C18 N4 1.400(5) .
C19 C20 1.397(5) .
C19 C24 1.496(5) .
C20 N5 1.396(5) .
C20 C21 1.417(6) .
C21 C22 1.362(6) .
C21 H21 0.9500 .
C22 C23 1.404(6) .
C22 H22 0.9500 .
C23 N5 1.346(5) .
C23 H23 0.9500 .
C24 C28 1.375(6) .
C24 C25 1.379(6) .
C25 C26 1.381(6) .
C25 H25 0.9500 .
C26 N6 1.334(5) .
C26 H26 0.9500 .
C27 N6 1.335(6) .
C27 C28 1.381(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.333(4) .
C29 C30 1.402(6) .
C29 H29 0.9500 .
C30 C31 1.370(5) .
C30 H30 0.9500 .
C31 C32 1.419(5) .
C31 H31 0.9500 .
C32 C33 1.389(5) .
C32 N7 1.399(4) .
C33 C34 1.396(5) .
C33 C38 1.483(5) .
C34 N8 1.397(4) .
C34 C35 1.413(5) .
C35 C36 1.373(6) .
C35 H35 0.9500 .
C36 C37 1.399(5) .
C36 H36 0.9500 .
C37 N8 1.347(5) .
C37 H37 0.9500 .
C38 C39 1.378(5) .
C38 C42 1.386(5) .
C39 C40 1.378(5) .
C39 H39 0.9500 .
C40 N9 1.340(5) .
C40 H40 0.9500 .
C41 N9 1.331(5) .
C41 C42 1.373(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag1 2.205(3) 1_556
N9 Ag1 2.234(3) 1_545
P1 F3 1.552(4) 2_676
P1 F3 1.552(4) .
P1 F2 1.566(3) 2_676
P1 F2 1.566(3) .
P1 F1 1.581(3) .
P1 F1 1.581(3) 2_676
P2 F4 1.561(8) .
P2 F9 1.562(8) .
P2 F6 1.567(10) .
P2 F8 1.568(9) .
P2 F7 1.587(8) .
P2 F5 1.593(10) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.20(3) .
C49 C54 1.50(2) .
C49 H49 0.9500 .
C50 C51 1.37(2) .
C50 H50 0.9500 .
C51 C52 1.309(18) .
C51 H51 0.9500 .
C52 C53 1.357(15) .
C52 H52 0.9500 .
C53 C54 1.367(15) .
C53 H53 0.9500 .
C54 H54 0.9500 .
N10 C55 1.087(9) .
C55 C56 1.471(10) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
N11 C57 1.048(13) .
C57 C58 1.454(15) .
N12 C59 1.019(12) .
C59 C60 1.489(14) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N13 C61 0.971(11) .
C61 C62 1.479(12) .
N14 C63 1.099(11) .
C63 C64 1.462(13) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 H70 0.9500 .
N15 C71 1.022(14) .
C71 C72 1.485(16) .
N16 C73 1.044(16) .
C73 C74 1.462(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.2(4) . .
C1 C2 C3 C4 0.7(4) . .
C2 C3 C4 C5 179.4(3) . .
C2 C3 C4 N1 0.0(4) . .
N1 C4 C5 C6 3.8(5) . .
C3 C4 C5 C6 -175.5(3) . .
N1 C4 C5 C10 -176.1(3) . .
C3 C4 C5 C10 4.6(5) . .
C4 C5 C6 N2 -3.2(6) . .
C10 C5 C6 N2 176.6(3) . .
C4 C5 C6 C7 175.1(4) . .
C10 C5 C6 C7 -5.0(6) . .
C5 C6 C7 C8 -177.4(4) . .
N2 C6 C7 C8 1.2(5) . .
C6 C7 C8 C9 -1.7(5) . .
C7 C8 C9 N2 1.7(5) . .
C4 C5 C10 C14 79.9(5) . .
C6 C5 C10 C14 -100.0(4) . .
C4 C5 C10 C11 -101.7(5) . .
C6 C5 C10 C11 78.5(5) . .
C14 C10 C11 C12 -4.3(8) . .
C5 C10 C11 C12 177.2(5) . .
C10 C11 C12 N3 0.1(9) . .
C11 C10 C14 C13 4.6(6) . .
C5 C10 C14 C13 -176.9(4) . .
N3 C13 C14 C10 -0.6(7) . .
N4 C15 C16 C17 -0.6(5) . .
C15 C16 C17 C18 0.2(4) . .
C16 C17 C18 C19 -179.2(4) . .
C16 C17 C18 N4 0.2(4) . .
N4 C18 C19 C20 -0.9(6) . .
C17 C18 C19 C20 178.4(4) . .
N4 C18 C19 C24 179.9(3) . .
C17 C18 C19 C24 -0.8(6) . .
C18 C19 C20 N5 2.9(6) . .
C24 C19 C20 N5 -177.9(3) . .
C18 C19 C20 C21 -173.7(4) . .
C24 C19 C20 C21 5.5(6) . .
N5 C20 C21 C22 -1.3(5) . .
C19 C20 C21 C22 175.7(4) . .
C20 C21 C22 C23 0.8(5) . .
C21 C22 C23 N5 0.0(6) . .
C18 C19 C24 C28 68.4(5) . .
C20 C19 C24 C28 -110.9(5) . .
C18 C19 C24 C25 -109.9(4) . .
C20 C19 C24 C25 70.8(5) . .
C28 C24 C25 C26 -1.0(6) . .
C19 C24 C25 C26 177.4(4) . .
C24 C25 C26 N6 0.4(7) . .
C25 C24 C28 C27 0.3(7) . .
C19 C24 C28 C27 -178.1(4) . .
N6 C27 C28 C24 1.3(8) . .
N7 C29 C30 C31 -0.5(5) . .
C29 C30 C31 C32 1.3(5) . .
C30 C31 C32 C33 178.3(4) . .
C30 C31 C32 N7 -1.6(4) . .
N7 C32 C33 C34 5.4(6) . .
C31 C32 C33 C34 -174.4(4) . .
N7 C32 C33 C38 -173.7(3) . .
C31 C32 C33 C38 6.5(6) . .
C32 C33 C34 N8 -4.2(6) . .
C38 C33 C34 N8 174.9(3) . .
C32 C33 C34 C35 168.1(4) . .
C38 C33 C34 C35 -12.8(6) . .
C33 C34 C35 C36 -172.7(4) . .
N8 C34 C35 C36 0.4(4) . .
C34 C35 C36 C37 -1.1(4) . .
C35 C36 C37 N8 1.5(5) . .
C32 C33 C38 C39 -65.7(5) . .
C34 C33 C38 C39 115.2(4) . .
C32 C33 C38 C42 111.8(4) . .
C34 C33 C38 C42 -67.4(5) . .
C42 C38 C39 C40 1.7(6) . .
C33 C38 C39 C40 179.2(4) . .
C38 C39 C40 N9 -0.4(7) . .
N9 C41 C42 C38 0.6(7) . .
C39 C38 C42 C41 -1.8(6) . .
C33 C38 C42 C41 -179.4(4) . .
C2 C1 N1 C4 1.1(4) . .
C2 C1 N1 Fe1 177.7(2) . .
C5 C4 N1 C1 179.9(3) . .
C3 C4 N1 C1 -0.7(3) . .
C5 C4 N1 Fe1 3.4(5) . .
C3 C4 N1 Fe1 -177.2(2) . .
N5 Fe1 N1 C1 26(3) . .
N7 Fe1 N1 C1 -5.1(3) . .
N8 Fe1 N1 C1 85.3(3) . .
N2 Fe1 N1 C1 176.6(3) . .
N4 Fe1 N1 C1 -97.7(3) . .
N5 Fe1 N1 C4 -158(3) . .
N7 Fe1 N1 C4 170.7(3) . .
N8 Fe1 N1 C4 -98.8(3) . .
N2 Fe1 N1 C4 -7.6(3) . .
N4 Fe1 N1 C4 78.1(3) . .
C8 C9 N2 C6 -1.0(4) . .
C8 C9 N2 Fe1 -178.0(3) . .
C5 C6 N2 C9 178.5(3) . .
C7 C6 N2 C9 -0.1(4) . .
C5 C6 N2 Fe1 -4.4(5) . .
C7 C6 N2 Fe1 176.9(3) . .
N5 Fe1 N2 C9 3.4(3) . .
N7 Fe1 N2 C9 43(3) . .
N8 Fe1 N2 C9 -88.0(3) . .
N1 Fe1 N2 C9 -175.5(3) . .
N4 Fe1 N2 C9 94.2(3) . .
N5 Fe1 N2 C6 -173.1(3) . .
N7 Fe1 N2 C6 -133(2) . .
N8 Fe1 N2 C6 95.5(3) . .
N1 Fe1 N2 C6 8.1(3) . .
N4 Fe1 N2 C6 -82.3(3) . .
C14 C13 N3 C12 -3.7(7) . .
C14 C13 N3 Ag1 169.8(3) . .
C11 C12 N3 C13 3.9(8) . .
C11 C12 N3 Ag1 -169.8(5) . .
N6 Ag1 N3 C13 -129.0(3) 1_554 .
N9 Ag1 N3 C13 66.4(4) 1_565 .
N10 Ag1 N3 C13 -25.7(4) . .
N6 Ag1 N3 C12 44.3(4) 1_554 .
N9 Ag1 N3 C12 -120.3(4) 1_565 .
N10 Ag1 N3 C12 147.6(4) . .
C16 C15 N4 C18 0.7(4) . .
C16 C15 N4 Fe1 -172.1(3) . .
C19 C18 N4 C15 178.9(3) . .
C17 C18 N4 C15 -0.5(4) . .
C19 C18 N4 Fe1 -8.4(5) . .
C17 C18 N4 Fe1 172.2(2) . .
N5 Fe1 N4 C15 -177.4(3) . .
N7 Fe1 N4 C15 -90.2(3) . .
N8 Fe1 N4 C15 56(2) . .
N1 Fe1 N4 C15 0.7(3) . .
N2 Fe1 N4 C15 92.0(3) . .
N5 Fe1 N4 C18 11.4(3) . .
N7 Fe1 N4 C18 98.5(3) . .
N8 Fe1 N4 C18 -115.6(19) . .
N1 Fe1 N4 C18 -170.6(3) . .
N2 Fe1 N4 C18 -79.3(3) . .
C22 C23 N5 C20 -0.8(5) . .
C22 C23 N5 Fe1 178.5(3) . .
C19 C20 N5 C23 -175.9(4) . .
C21 C20 N5 C23 1.3(4) . .
C19 C20 N5 Fe1 4.8(5) . .
C21 C20 N5 Fe1 -178.0(3) . .
N7 Fe1 N5 C23 78.6(3) . .
N8 Fe1 N5 C23 -11.9(3) . .
N1 Fe1 N5 C23 47(3) . .
N2 Fe1 N5 C23 -103.2(3) . .
N4 Fe1 N5 C23 171.1(3) . .
N7 Fe1 N5 C20 -102.3(3) . .
N8 Fe1 N5 C20 167.3(3) . .
N1 Fe1 N5 C20 -134(3) . .
N2 Fe1 N5 C20 76.0(3) . .
N4 Fe1 N5 C20 -9.8(3) . .
C25 C26 N6 C27 1.1(7) . .
C25 C26 N6 Ag1 -176.9(3) . 1_556
C28 C27 N6 C26 -1.9(7) . .
C28 C27 N6 Ag1 176.1(4) . 1_556
C30 C29 N7 C32 -0.5(4) . .
C30 C29 N7 Fe1 174.1(3) . .
C33 C32 N7 C29 -178.6(3) . .
C31 C32 N7 C29 1.2(4) . .
C33 C32 N7 Fe1 7.0(5) . .
C31 C32 N7 Fe1 -173.2(2) . .
N5 Fe1 N7 C29 81.0(3) . .
N8 Fe1 N7 C29 172.3(3) . .
N1 Fe1 N7 C29 -100.2(3) . .
N2 Fe1 N7 C29 41(3) . .
N4 Fe1 N7 C29 -9.7(3) . .
N5 Fe1 N7 C32 -105.5(3) . .
N8 Fe1 N7 C32 -14.2(3) . .
N1 Fe1 N7 C32 73.2(3) . .
N2 Fe1 N7 C32 -146(2) . .
N4 Fe1 N7 C32 163.7(3) . .
C36 C37 N8 C34 -1.2(4) . .
C36 C37 N8 Fe1 -177.9(3) . .
C33 C34 N8 C37 174.0(3) . .
C35 C34 N8 C37 0.5(4) . .
C33 C34 N8 Fe1 -9.4(5) . .
C35 C34 N8 Fe1 177.1(3) . .
N5 Fe1 N8 C37 -81.6(3) . .
N7 Fe1 N8 C37 -168.7(3) . .
N1 Fe1 N8 C37 100.5(3) . .
N2 Fe1 N8 C37 9.2(3) . .
N4 Fe1 N8 C37 45(2) . .
N5 Fe1 N8 C34 102.5(3) . .
N7 Fe1 N8 C34 15.3(3) . .
N1 Fe1 N8 C34 -75.5(3) . .
N2 Fe1 N8 C34 -166.8(3) . .
N4 Fe1 N8 C34 -130.6(19) . .
C42 C41 N9 C40 0.7(7) . .
C42 C41 N9 Ag1 -179.5(4) . 1_545
C39 C40 N9 C41 -0.8(7) . .
C39 C40 N9 Ag1 179.4(3) . 1_545
C48 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
C44 C43 C48 C47 0.0 . .
C54 C49 C50 C51 5(2) . .
C49 C50 C51 C52 -1(2) . .
C50 C51 C52 C53 -2.5(17) . .
C51 C52 C53 C54 0.7(16) . .
C52 C53 C54 C49 3.4(15) . .
C50 C49 C54 C53 -6.4(17) . .
N6 Ag1 N10 C55 -146.4(8) 1_554 .
N9 Ag1 N10 C55 -1.0(8) 1_565 .
N3 Ag1 N10 C55 100.2(8) . .
Ag1 N10 C55 C56 32(36) . .
C70 C65 C66 C67 0.0 . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 C65 0.0 . .
C66 C65 C70 C69 0.0 . .
