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#$Date: 2019-11-24 12:33:19 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088988.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_4088988
loop_
_publ_author_name
'Kienz, Torben'
'Förster, Christoph'
'Heinze, Katja'
_publ_section_title
;
 Generation and Oligomerization ofN-Ferrocenyl Ketenimines via Open-Shell
 Intermediates
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3681
_journal_paper_doi               10.1021/acs.organomet.6b00619
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C72 H72 Ag6 Fe6 N6 S6'
_chemical_formula_weight         2196.03
_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
_cell_angle_alpha                109.710(5)
_cell_angle_beta                 106.676(4)
_cell_angle_gamma                90.193(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7540(17)
_cell_length_b                   12.461(3)
_cell_length_c                   16.332(3)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.5007
_cell_measurement_theta_min      2.1947
_cell_volume                     1779.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.956
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.745638
_exptl_absorpt_correction_T_min  0.565181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+1.9574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             8515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00619_si_003.cif
_cod_data_source_block           tk_119
_cod_database_code               4088988
_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.
;
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.970
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
Ag1 Ag 0.49991(7) 0.40212(5) 0.09433(5) 0.01958(15) Uani 1 1 d . .
Ag2 Ag 0.60333(7) 0.63925(5) 0.14211(5) 0.02011(15) Uani 1 1 d . .
Ag3 Ag 0.30842(7) 0.55844(5) 0.01741(4) 0.01981(15) Uani 1 1 d . .
Fe1 Fe 0.61533(13) 0.29772(11) 0.32187(9) 0.0224(3) Uani 1 1 d . .
Fe2 Fe 0.75527(13) 0.81855(11) 0.41540(8) 0.0222(3) Uani 1 1 d . .
Fe3 Fe 0.04372(13) 0.88499(10) 0.12696(9) 0.0210(3) Uani 1 1 d . .
S1 S 0.8276(2) 0.54373(17) 0.14505(15) 0.0171(4) Uani 1 1 d . .
S2 S 0.3027(2) 0.49772(17) 0.14604(14) 0.0175(4) Uani 1 1 d . .
S3 S 0.5486(2) 0.77182(17) 0.05045(14) 0.0174(4) Uani 1 1 d . .
N1 N 0.7169(7) 0.3821(5) 0.1882(4) 0.0163(14) Uani 1 1 d . .
N2 N 0.4884(7) 0.6832(6) 0.2529(5) 0.0194(15) Uani 1 1 d . .
N3 N 0.2752(7) 0.7501(5) 0.0416(4) 0.0149(13) Uani 1 1 d . U
C1 C 0.5353(11) 0.4525(9) 0.3620(8) 0.038(3) Uani 1 1 d . .
H1 H 0.5422 0.5138 0.3406 0.045 Uiso 1 1 calc R U
C2 C 0.4246(11) 0.3623(9) 0.3254(8) 0.039(3) Uani 1 1 d . .
H2 H 0.3430 0.3520 0.2738 0.047 Uiso 1 1 calc R U
C3 C 0.4522(12) 0.2882(10) 0.3767(8) 0.044(3) Uani 1 1 d . .
H3 H 0.3929 0.2215 0.3667 0.053 Uiso 1 1 calc R U
C4 C 0.5855(13) 0.3335(9) 0.4456(7) 0.043(3) Uani 1 1 d . .
H4 H 0.6330 0.3010 0.4897 0.052 Uiso 1 1 calc R U
C5 C 0.6362(12) 0.4345(9) 0.4381(7) 0.041(3) Uani 1 1 d . .
H5 H 0.7226 0.4825 0.4768 0.049 Uiso 1 1 calc R U
C6 C 0.7173(9) 0.2952(7) 0.2257(6) 0.0187(18) Uani 1 1 d . .
C7 C 0.6039(10) 0.2050(7) 0.1909(6) 0.027(2) Uani 1 1 d . .
H7 H 0.5214 0.1927 0.1394 0.032 Uiso 1 1 calc R U
C8 C 0.6350(11) 0.1361(8) 0.2464(7) 0.034(2) Uani 1 1 d . .
H8 H 0.5784 0.0686 0.2375 0.040 Uiso 1 1 calc R U
C9 C 0.7632(10) 0.1848(9) 0.3161(7) 0.033(2) Uani 1 1 d . .
H9 H 0.8088 0.1558 0.3628 0.039 Uiso 1 1 calc R U
C10 C 0.8140(10) 0.2838(8) 0.3062(6) 0.026(2) Uani 1 1 d . .
H10 H 0.8979 0.3343 0.3458 0.032 Uiso 1 1 calc R U
C11 C 0.8349(8) 0.4314(7) 0.1889(5) 0.0163(17) Uani 1 1 d . .
C12 C 0.9850(9) 0.4011(8) 0.2235(7) 0.028(2) Uani 1 1 d . .
H12A H 0.9800 0.3209 0.2197 0.042 Uiso 1 1 calc R U
H12B H 1.0295 0.4510 0.2872 0.042 Uiso 1 1 calc R U
H12C H 1.0428 0.4116 0.1861 0.042 Uiso 1 1 calc R U
C13 C 0.8497(11) 0.6682(9) 0.3942(8) 0.040(3) Uani 1 1 d . .
H13 H 0.8045 0.5935 0.3551 0.048 Uiso 1 1 calc R U
C14 C 0.9208(10) 0.7455(8) 0.3709(7) 0.038(3) Uani 1 1 d . .
H14 H 0.9308 0.7316 0.3121 0.045 Uiso 1 1 calc R U
C15 C 0.9750(11) 0.8460(9) 0.4462(8) 0.047(3) Uani 1 1 d . .
H15 H 1.0281 0.9116 0.4486 0.056 Uiso 1 1 calc R U
C16 C 0.9347(12) 0.8300(10) 0.5186(8) 0.052(3) Uani 1 1 d . .
H16 H 0.9568 0.8843 0.5789 0.063 Uiso 1 1 calc R U
C17 C 0.8579(12) 0.7222(10) 0.4874(8) 0.046(3) Uani 1 1 d . .
H17 H 0.8181 0.6906 0.5221 0.056 Uiso 1 1 calc R U
C18 C 0.5451(9) 0.7854(7) 0.3298(6) 0.0195(18) Uani 1 1 d . .
C19 C 0.6210(9) 0.8800(7) 0.3236(6) 0.0240(19) Uani 1 1 d . .
H19 H 0.6376 0.8842 0.2701 0.029 Uiso 1 1 calc R U
C20 C 0.6667(11) 0.9664(8) 0.4123(7) 0.034(2) Uani 1 1 d . .
H20 H 0.7155 1.0398 0.4275 0.041 Uiso 1 1 calc R U
C21 C 0.6278(11) 0.9252(8) 0.4739(7) 0.033(2) Uani 1 1 d . .
H21 H 0.6480 0.9646 0.5377 0.040 Uiso 1 1 calc R U
C22 C 0.5520(9) 0.8131(8) 0.4224(6) 0.026(2) Uani 1 1 d . .
H22 H 0.5128 0.7652 0.4466 0.031 Uiso 1 1 calc R U
C23 C 0.3699(9) 0.6249(7) 0.2415(6) 0.0195(18) Uani 1 1 d . .
C24 C 0.2748(9) 0.6527(7) 0.3017(6) 0.024(2) Uani 1 1 d . .
H24A H 0.2949 0.7342 0.3400 0.036 Uiso 1 1 calc R U
H24B H 0.2935 0.6060 0.3407 0.036 Uiso 1 1 calc R U
H24C H 0.1737 0.6361 0.2637 0.036 Uiso 1 1 calc R U
C25 C 0.2049(11) 0.9751(9) 0.2435(7) 0.038(3) Uani 1 1 d . .
H25 H 0.3051 0.9683 0.2552 0.046 Uiso 1 1 calc R U
C26 C 0.1293(11) 1.0512(8) 0.2047(7) 0.037(2) Uani 1 1 d . .
H26 H 0.1690 1.1033 0.1843 0.045 Uiso 1 1 calc R U
C27 C -0.0137(12) 1.0368(8) 0.2018(7) 0.038(3) Uani 1 1 d . .
H27 H -0.0883 1.0783 0.1800 0.046 Uiso 1 1 calc R U
C28 C -0.0288(11) 0.9485(9) 0.2372(7) 0.037(2) Uani 1 1 d . .
H28 H -0.1152 0.9207 0.2429 0.044 Uiso 1 1 calc R U
C29 C 0.1054(13) 0.9105(9) 0.2618(7) 0.042(3) Uani 1 1 d . .
H29 H 0.1267 0.8515 0.2867 0.050 Uiso 1 1 calc R U
C30 C 0.1300(9) 0.7748(7) 0.0344(6) 0.0197(18) Uani 1 1 d . .
C31 C 0.0442(9) 0.8495(7) -0.0046(6) 0.0224(19) Uani 1 1 d . .
H31 H 0.0771 0.9023 -0.0272 0.027 Uiso 1 1 calc R U
C32 C -0.0969(10) 0.8302(7) -0.0033(6) 0.026(2) Uani 1 1 d . .
H32 H -0.1768 0.8669 -0.0257 0.031 Uiso 1 1 calc R U
C33 C -0.0994(9) 0.7468(7) 0.0372(6) 0.024(2) Uani 1 1 d . .
H33 H -0.1816 0.7188 0.0471 0.029 Uiso 1 1 calc R U
C34 C 0.0380(9) 0.7118(7) 0.0604(6) 0.0227(19) Uani 1 1 d . .
H34 H 0.0652 0.6563 0.0884 0.027 Uiso 1 1 calc R U
C35 C 0.3763(8) 0.8183(6) 0.0450(5) 0.0141(13) Uani 1 1 d . U
C36 C 0.3643(9) 0.9374(7) 0.0436(7) 0.0261(19) Uani 1 1 d . U
H36A H 0.3007 0.9750 0.0788 0.039 Uiso 1 1 calc R U
H36B H 0.3244 0.9341 -0.0197 0.039 Uiso 1 1 calc R U
H36C H 0.4599 0.9811 0.0707 0.039 Uiso 1 1 calc R U
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'
Ag Ag -0.8971 1.1015 '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'
Fe Fe 0.3463 0.8444 '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
N1 Ag1 S2 125.46(17) . .
N1 Ag1 S3 104.98(17) . 2_665
S2 Ag1 S3 121.90(7) . 2_665
N1 Ag1 Ag2 88.31(16) . .
S2 Ag1 Ag2 79.61(5) . .
S3 Ag1 Ag2 133.17(5) 2_665 .
N1 Ag1 Ag3 147.91(16) . .
S2 Ag1 Ag3 52.28(5) . .
S3 Ag1 Ag3 98.85(5) 2_665 .
Ag2 Ag1 Ag3 59.62(2) . .
N1 Ag1 Ag3 82.63(16) . 2_665
S2 Ag1 Ag3 135.05(5) . 2_665
S3 Ag1 Ag3 71.76(5) 2_665 2_665
Ag2 Ag1 Ag3 65.64(2) . 2_665
Ag3 Ag1 Ag3 84.80(3) . 2_665
N2 Ag2 S1 126.62(18) . .
N2 Ag2 S3 111.30(17) . .
S1 Ag2 S3 117.25(7) . .
N2 Ag2 Ag1 87.34(16) . .
S1 Ag2 Ag1 77.72(5) . .
S3 Ag2 Ag1 130.67(6) . .
N2 Ag2 Ag3 83.08(18) . .
S1 Ag2 Ag3 129.65(6) . .
S3 Ag2 Ag3 74.41(5) . .
Ag1 Ag2 Ag3 62.64(2) . .
N2 Ag2 Ag3 147.65(16) . 2_665
S1 Ag2 Ag3 48.83(5) . 2_665
S3 Ag2 Ag3 93.18(5) . 2_665
Ag1 Ag2 Ag3 60.38(2) . 2_665
Ag3 Ag2 Ag3 83.61(3) . 2_665
N3 Ag3 S1 104.50(17) . 2_665
N3 Ag3 S2 114.09(16) . .
S1 Ag3 S2 125.55(7) 2_665 .
N3 Ag3 Ag2 87.12(16) . .
S1 Ag3 Ag2 142.10(5) 2_665 .
S2 Ag3 Ag2 78.38(5) . .
N3 Ag3 Ag1 142.94(16) . .
S1 Ag3 Ag1 110.59(5) 2_665 .
S2 Ag3 Ag1 52.11(5) . .
Ag2 Ag3 Ag1 57.74(2) . .
N3 Ag3 Ag1 83.19(15) . 2_665
S1 Ag3 Ag1 73.86(5) 2_665 2_665
S2 Ag3 Ag1 144.79(5) . 2_665
Ag2 Ag3 Ag1 71.88(3) . 2_665
Ag1 Ag3 Ag1 95.20(3) . 2_665
N3 Ag3 Ag2 132.57(16) . 2_665
S1 Ag3 Ag2 49.30(5) 2_665 2_665
S2 Ag3 Ag2 112.93(5) . 2_665
Ag2 Ag3 Ag2 96.39(3) . 2_665
Ag1 Ag3 Ag2 68.75(3) . 2_665
Ag1 Ag3 Ag2 53.98(2) 2_665 2_665
C9 Fe1 C8 40.4(4) . .
C9 Fe1 C4 105.8(4) . .
C8 Fe1 C4 121.0(4) . .
C9 Fe1 C10 40.6(3) . .
C8 Fe1 C10 68.4(4) . .
C4 Fe1 C10 121.6(4) . .
C9 Fe1 C7 68.5(4) . .
C8 Fe1 C7 41.1(3) . .
C4 Fe1 C7 158.1(4) . .
C10 Fe1 C7 68.7(4) . .
C9 Fe1 C5 121.0(5) . .
C8 Fe1 C5 156.5(4) . .
C4 Fe1 C5 40.5(4) . .
C10 Fe1 C5 106.6(4) . .
C7 Fe1 C5 160.6(4) . .
C9 Fe1 C2 159.7(4) . .
C8 Fe1 C2 124.8(5) . .
C4 Fe1 C2 68.0(5) . .
C10 Fe1 C2 159.2(4) . .
C7 Fe1 C2 109.7(4) . .
C5 Fe1 C2 67.7(4) . .
C9 Fe1 C1 157.8(5) . .
C8 Fe1 C1 160.9(4) . .
C4 Fe1 C1 68.7(4) . .
C10 Fe1 C1 122.7(4) . .
C7 Fe1 C1 124.5(4) . .
C5 Fe1 C1 41.0(4) . .
C2 Fe1 C1 40.0(4) . .
C9 Fe1 C3 122.2(4) . .
C8 Fe1 C3 107.3(4) . .
C4 Fe1 C3 40.6(4) . .
C10 Fe1 C3 157.9(4) . .
C7 Fe1 C3 123.3(4) . .
C5 Fe1 C3 68.2(4) . .
C2 Fe1 C3 40.6(4) . .
C1 Fe1 C3 68.4(4) . .
C9 Fe1 C6 68.1(3) . .
C8 Fe1 C6 68.2(4) . .
C4 Fe1 C6 159.0(4) . .
C10 Fe1 C6 40.8(3) . .
C7 Fe1 C6 40.4(3) . .
C5 Fe1 C6 124.0(4) . .
C2 Fe1 C6 124.5(4) . .
C1 Fe1 C6 108.9(4) . .
C3 Fe1 C6 159.6(4) . .
C21 Fe2 C16 105.2(5) . .
C21 Fe2 C22 41.5(4) . .
C16 Fe2 C22 125.2(5) . .
C21 Fe2 C17 114.9(4) . .
C16 Fe2 C17 40.2(4) . .
C22 Fe2 C17 105.1(4) . .
C21 Fe2 C20 40.6(4) . .
C16 Fe2 C20 118.1(4) . .
C22 Fe2 C20 68.4(4) . .
C17 Fe2 C20 149.9(4) . .
C21 Fe2 C14 165.9(4) . .
C16 Fe2 C14 67.0(4) . .
C22 Fe2 C14 152.6(4) . .
C17 Fe2 C14 67.4(5) . .
C20 Fe2 C14 131.3(4) . .
C21 Fe2 C19 69.1(4) . .
C16 Fe2 C19 153.2(4) . .
C22 Fe2 C19 68.7(4) . .
C17 Fe2 C19 166.3(4) . .
C20 Fe2 C19 40.7(4) . .
C14 Fe2 C19 112.1(4) . .
C21 Fe2 C15 126.8(4) . .
C16 Fe2 C15 40.8(5) . .
C22 Fe2 C15 164.3(4) . .
C17 Fe2 C15 68.4(5) . .
C20 Fe2 C15 109.6(4) . .
C14 Fe2 C15 39.7(4) . .
C19 Fe2 C15 120.7(4) . .
C21 Fe2 C13 150.1(4) . .
C16 Fe2 C13 67.6(4) . .
C22 Fe2 C13 117.4(4) . .
C17 Fe2 C13 40.7(4) . .
C20 Fe2 C13 168.6(4) . .
C14 Fe2 C13 39.7(4) . .
C19 Fe2 C13 130.2(4) . .
C15 Fe2 C13 67.6(4) . .
C21 Fe2 C18 69.0(4) . .
C16 Fe2 C18 163.5(5) . .
C22 Fe2 C18 40.5(3) . .
C17 Fe2 C18 126.8(4) . .
C20 Fe2 C18 68.1(4) . .
C14 Fe2 C18 121.7(4) . .
C19 Fe2 C18 40.8(3) . .
C15 Fe2 C18 154.6(4) . .
C13 Fe2 C18 109.3(4) . .
C29 Fe3 C28 40.1(4) . .
C29 Fe3 C33 119.6(4) . .
C28 Fe3 C33 106.1(4) . .
C29 Fe3 C31 162.8(4) . .
C28 Fe3 C31 156.7(4) . .
C33 Fe3 C31 67.8(3) . .
C29 Fe3 C25 40.8(4) . .
C28 Fe3 C25 67.6(4) . .
C33 Fe3 C25 156.1(4) . .
C31 Fe3 C25 126.9(4) . .
C29 Fe3 C26 68.3(4) . .
C28 Fe3 C26 67.9(4) . .
C33 Fe3 C26 160.9(4) . .
C31 Fe3 C26 110.1(4) . .
C25 Fe3 C26 40.2(4) . .
C29 Fe3 C32 154.9(4) . .
C28 Fe3 C32 120.8(4) . .
C33 Fe3 C32 40.3(3) . .
C31 Fe3 C32 40.1(3) . .
C25 Fe3 C32 162.8(4) . .
C26 Fe3 C32 125.8(4) . .
C29 Fe3 C30 124.5(4) . .
C28 Fe3 C30 159.5(4) . .
C33 Fe3 C30 67.6(3) . .
C31 Fe3 C30 41.1(3) . .
C25 Fe3 C30 109.7(4) . .
C26 Fe3 C30 124.2(4) . .
C32 Fe3 C30 68.0(3) . .
C29 Fe3 C34 106.3(4) . .
C28 Fe3 C34 122.1(4) . .
C33 Fe3 C34 39.9(3) . .
C31 Fe3 C34 68.6(3) . .
C25 Fe3 C34 122.4(4) . .
C26 Fe3 C34 158.7(4) . .
C32 Fe3 C34 67.8(3) . .
C30 Fe3 C34 40.7(3) . .
C29 Fe3 C27 67.9(4) . .
C28 Fe3 C27 40.9(4) . .
C33 Fe3 C27 124.2(4) . .
C31 Fe3 C27 122.5(4) . .
C25 Fe3 C27 67.1(4) . .
C26 Fe3 C27 39.6(4) . .
C32 Fe3 C27 108.5(4) . .
C30 Fe3 C27 158.7(4) . .
C34 Fe3 C27 159.4(4) . .
C11 S1 Ag3 101.0(3) . 2_665
C11 S1 Ag2 113.1(3) . .
Ag3 S1 Ag2 81.87(7) 2_665 .
C23 S2 Ag1 111.2(3) . .
C23 S2 Ag3 102.5(3) . .
Ag1 S2 Ag3 75.61(6) . .
C35 S3 Ag1 103.1(3) . 2_665
C35 S3 Ag2 110.9(3) . .
Ag1 S3 Ag2 88.83(7) 2_665 .
C11 N1 C6 122.1(7) . .
C11 N1 Ag1 119.5(5) . .
C6 N1 Ag1 116.7(5) . .
C23 N2 C18 121.3(7) . .
C23 N2 Ag2 121.9(6) . .
C18 N2 Ag2 116.4(5) . .
C35 N3 C30 125.3(7) . .
C35 N3 Ag3 119.5(5) . .
C30 N3 Ag3 114.2(5) . .
C2 C1 C5 106.5(9) . .
C2 C1 Fe1 69.4(5) . .
C5 C1 Fe1 68.9(6) . .
C2 C1 H1 126.7 . .
C5 C1 H1 126.7 . .
Fe1 C1 H1 126.5 . .
C1 C2 C3 110.1(10) . .
C1 C2 Fe1 70.6(5) . .
C3 C2 Fe1 70.5(6) . .
C1 C2 H2 125.0 . .
C3 C2 H2 125.0 . .
Fe1 C2 H2 125.6 . .
C4 C3 C2 106.3(9) . .
C4 C3 Fe1 68.4(6) . .
C2 C3 Fe1 68.9(5) . .
C4 C3 H3 126.8 . .
C2 C3 H3 126.8 . .
Fe1 C3 H3 127.3 . .
C5 C4 C3 108.8(10) . .
C5 C4 Fe1 70.2(6) . .
C3 C4 Fe1 71.0(6) . .
C5 C4 H4 125.6 . .
C3 C4 H4 125.6 . .
Fe1 C4 H4 124.8 . .
C4 C5 C1 108.2(10) . .
C4 C5 Fe1 69.3(6) . .
C1 C5 Fe1 70.1(6) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe1 C5 H5 126.3 . .
N1 C6 C7 122.7(7) . .
N1 C6 C10 130.3(8) . .
C7 C6 C10 106.8(7) . .
N1 C6 Fe1 124.5(5) . .
C7 C6 Fe1 68.0(5) . .
C10 C6 Fe1 67.7(4) . .
C6 C7 C8 108.2(8) . .
C6 C7 Fe1 71.7(5) . .
C8 C7 Fe1 69.1(6) . .
C6 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
Fe1 C7 H7 124.9 . .
C9 C8 C7 108.1(8) . .
C9 C8 Fe1 69.8(6) . .
C7 C8 Fe1 69.8(5) . .
C9 C8 H8 126.0 . .
C7 C8 H8 126.0 . .
Fe1 C8 H8 126.0 . .
C8 C9 C10 108.9(8) . .
C8 C9 Fe1 69.9(5) . .
C10 C9 Fe1 70.1(5) . .
C8 C9 H9 125.5 . .
C10 C9 H9 125.5 . .
Fe1 C9 H9 126.1 . .
C9 C10 C6 108.0(8) . .
C9 C10 Fe1 69.3(5) . .
C6 C10 Fe1 71.5(5) . .
C9 C10 H10 126.0 . .
C6 C10 H10 126.0 . .
Fe1 C10 H10 124.8 . .
N1 C11 C12 126.0(7) . .
N1 C11 S1 119.9(6) . .
C12 C11 S1 114.1(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C17 107.0(10) . .
C14 C13 Fe2 69.8(6) . .
C17 C13 Fe2 68.5(6) . .
C14 C13 H13 126.5 . .
C17 C13 H13 126.5 . .
Fe2 C13 H13 126.8 . .
C15 C14 C13 110.3(10) . .
C15 C14 Fe2 70.4(6) . .
C13 C14 Fe2 70.5(6) . .
C15 C14 H14 124.8 . .
C13 C14 H14 124.8 . .
Fe2 C14 H14 125.9 . .
C14 C15 C16 105.8(10) . .
C14 C15 Fe2 69.9(6) . .
C16 C15 Fe2 68.1(6) . .
C14 C15 H15 127.1 . .
C16 C15 H15 127.1 . .
Fe2 C15 H15 126.4 . .
C17 C16 C15 109.4(10) . .
C17 C16 Fe2 70.3(6) . .
C15 C16 Fe2 71.0(6) . .
C17 C16 H16 125.3 . .
C15 C16 H16 125.3 . .
Fe2 C16 H16 125.0 . .
C16 C17 C13 107.5(11) . .
C16 C17 Fe2 69.5(6) . .
C13 C17 Fe2 70.9(6) . .
C16 C17 H17 126.2 . .
C13 C17 H17 126.2 . .
Fe2 C17 H17 125.0 . .
C22 C18 N2 130.8(8) . .
C22 C18 C19 107.4(7) . .
N2 C18 C19 121.6(7) . .
C22 C18 Fe2 67.9(5) . .
N2 C18 Fe2 124.6(6) . .
C19 C18 Fe2 68.9(5) . .
C20 C19 C18 107.4(8) . .
C20 C19 Fe2 69.5(5) . .
C18 C19 Fe2 70.3(5) . .
C20 C19 H19 126.3 . .
C18 C19 H19 126.3 . .
Fe2 C19 H19 125.4 . .
C21 C20 C19 109.0(8) . .
C21 C20 Fe2 68.5(5) . .
C19 C20 Fe2 69.8(5) . .
C21 C20 H20 125.5 . .
C19 C20 H20 125.5 . .
Fe2 C20 H20 127.8 . .
C20 C21 C22 107.3(8) . .
C20 C21 Fe2 70.9(5) . .
C22 C21 Fe2 69.4(5) . .
C20 C21 H21 126.4 . .
C22 C21 H21 126.4 . .
Fe2 C21 H21 124.9 . .
C18 C22 C21 108.9(8) . .
C18 C22 Fe2 71.7(5) . .
C21 C22 Fe2 69.0(5) . .
C18 C22 H22 125.6 . .
C21 C22 H22 125.6 . .
Fe2 C22 H22 125.3 . .
N2 C23 C24 127.3(8) . .
N2 C23 S2 120.4(6) . .
C24 C23 S2 112.2(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C29 108.0(9) . .
C26 C25 Fe3 70.1(6) . .
C29 C25 Fe3 68.7(6) . .
C26 C25 H25 126.0 . .
C29 C25 H25 126.0 . .
Fe3 C25 H25 126.8 . .
C27 C26 C25 108.0(9) . .
C27 C26 Fe3 70.4(6) . .
C25 C26 Fe3 69.7(6) . .
C27 C26 H26 126.0 . .
C25 C26 H26 126.0 . .
Fe3 C26 H26 125.5 . .
C26 C27 C28 108.1(9) . .
C26 C27 Fe3 70.0(6) . .
C28 C27 Fe3 68.8(5) . .
C26 C27 H27 126.0 . .
C28 C27 H27 126.0 . .
Fe3 C27 H27 126.8 . .
C29 C28 C27 107.8(9) . .
C29 C28 Fe3 69.4(6) . .
C27 C28 Fe3 70.3(5) . .
C29 C28 H28 126.1 . .
C27 C28 H28 126.1 . .
Fe3 C28 H28 125.8 . .
C28 C29 C25 108.1(9) . .
C28 C29 Fe3 70.6(6) . .
C25 C29 Fe3 70.6(6) . .
C28 C29 H29 125.9 . .
C25 C29 H29 125.9 . .
Fe3 C29 H29 124.5 . .
C34 C30 N3 120.7(7) . .
C34 C30 C31 107.4(7) . .
N3 C30 C31 131.6(7) . .
C34 C30 Fe3 69.7(5) . .
N3 C30 Fe3 131.0(6) . .
C31 C30 Fe3 69.1(5) . .
C32 C31 C30 107.6(7) . .
C32 C31 Fe3 70.3(5) . .
C30 C31 Fe3 69.8(5) . .
C32 C31 H31 126.2 . .
C30 C31 H31 126.2 . .
Fe3 C31 H31 125.4 . .
C31 C32 C33 108.1(7) . .
C31 C32 Fe3 69.7(5) . .
C33 C32 Fe3 69.5(5) . .
C31 C32 H32 125.9 . .
C33 C32 H32 125.9 . .
Fe3 C32 H32 126.5 . .
C34 C33 C32 109.4(7) . .
C34 C33 Fe3 70.6(5) . .
C32 C33 Fe3 70.2(5) . .
C34 C33 H33 125.3 . .
C32 C33 H33 125.3 . .
Fe3 C33 H33 125.5 . .
C33 C34 C30 107.5(7) . .
C33 C34 Fe3 69.5(5) . .
C30 C34 Fe3 69.6(5) . .
C33 C34 H34 126.3 . .
C30 C34 H34 126.3 . .
Fe3 C34 H34 126.2 . .
N3 C35 C36 126.2(7) . .
N3 C35 S3 119.2(6) . .
C36 C35 S3 114.6(6) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.300(7) .
Ag1 S2 2.470(2) .
Ag1 S3 2.531(2) 2_665
Ag1 Ag2 2.8863(11) .
Ag1 Ag3 3.0314(10) .
Ag1 Ag3 3.1023(10) 2_665
Ag2 N2 2.308(7) .
Ag2 S1 2.490(2) .
Ag2 S3 2.544(2) .
Ag2 Ag3 2.9446(10) .
Ag2 Ag3 3.2510(10) 2_665
Ag3 N3 2.325(6) .
Ag3 S1 2.472(2) 2_665
Ag3 S2 2.475(2) .
Ag3 Ag1 3.1023(10) 2_665
Ag3 Ag2 3.2511(10) 2_665
Fe1 C9 2.018(9) .
Fe1 C8 2.019(10) .
Fe1 C4 2.024(10) .
Fe1 C10 2.027(9) .
Fe1 C7 2.029(9) .
Fe1 C5 2.036(10) .
Fe1 C2 2.037(9) .
Fe1 C1 2.052(9) .
Fe1 C3 2.058(10) .
Fe1 C6 2.078(8) .
Fe2 C21 2.015(9) .
Fe2 C16 2.017(10) .
Fe2 C22 2.020(9) .
Fe2 C17 2.027(10) .
Fe2 C20 2.047(10) .
Fe2 C14 2.050(10) .
Fe2 C19 2.051(9) .
Fe2 C15 2.056(10) .
Fe2 C13 2.059(10) .
Fe2 C18 2.071(8) .
Fe3 C29 2.020(11) .
Fe3 C28 2.035(10) .
Fe3 C33 2.042(9) .
Fe3 C31 2.044(9) .
Fe3 C25 2.045(10) .
Fe3 C26 2.051(10) .
Fe3 C32 2.052(9) .
Fe3 C30 2.054(8) .
Fe3 C34 2.055(9) .
Fe3 C27 2.055(9) .
S1 C11 1.768(8) .
S1 Ag3 2.472(2) 2_665
S2 C23 1.764(9) .
S3 C35 1.767(8) .
S3 Ag1 2.531(2) 2_665
N1 C11 1.297(9) .
N1 C6 1.413(9) .
N2 C23 1.295(10) .
N2 C18 1.422(10) .
N3 C35 1.277(9) .
N3 C30 1.431(10) .
C1 C2 1.398(14) .
C1 C5 1.433(15) .
C1 H1 0.9500 .
C2 C3 1.421(14) .
C2 H2 0.9500 .
C3 C4 1.416(15) .
C3 H3 0.9500 .
C4 C5 1.407(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.418(12) .
C6 C10 1.433(12) .
C7 C8 1.420(12) .
C7 H7 0.9500 .
C8 C9 1.393(14) .
C8 H8 0.9500 .
C9 C10 1.403(12) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.510(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.395(14) .
C13 C17 1.420(15) .
C13 H13 0.9500 .
C14 C15 1.394(14) .
C14 H14 0.9500 .
C15 C16 1.421(16) .
C15 H15 0.9500 .
C16 C17 1.391(15) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C22 1.415(12) .
C18 C19 1.437(11) .
C19 C20 1.425(13) .
C19 H19 0.9500 .
C20 C21 1.408(13) .
C20 H20 0.9500 .
C21 C22 1.431(12) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.498(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.409(14) .
C25 C29 1.416(14) .
C25 H25 0.9500 .
C26 C27 1.390(14) .
C26 H26 0.9500 .
C27 C28 1.430(13) .
C27 H27 0.9500 .
C28 C29 1.389(14) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C34 1.428(11) .
C30 C31 1.440(11) .
C31 C32 1.404(11) .
C31 H31 0.9500 .
C32 C33 1.410(11) .
C32 H32 0.9500 .
C33 C34 1.397(11) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.497(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
