# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pn-3_a
_database_code_depnum_ccdc_archive 'CCDC 2358529'
loop_
_audit_author_name
_audit_author_address
'Anna Kozakiewicz-Piekarz'
;Faculty of Chemistry, Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H55 Ag2 B2 Fe N9 P2 S4'
_chemical_formula_sum            'C52 H55 Ag2 B2 Fe N9 P2 S4'
_chemical_formula_weight         1289.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.5392(2)
_cell_length_b                   16.1160(3)
_cell_length_c                   18.3419(3)
_cell_angle_alpha                81.786(2)
_cell_angle_beta                 79.192(2)
_cell_angle_gamma                89.248(2)
_cell_volume                     2741.06(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23231
_cell_measurement_theta_min      2.4680
_cell_measurement_theta_max      76.4220

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    10.098
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39725
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         77.436
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11029
_reflns_number_gt                10325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+9.5734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11029
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.31892(6) 0.49356(4) 0.23411(3) 0.01595(13) Uani 1 1 d . . . . .
Ag1A Ag 0.10324(3) 0.74290(2) 0.20376(2) 0.02398(8) Uani 1 1 d . . . . .
S1A S 0.35153(11) 0.78287(7) 0.21625(6) 0.0288(2) Uani 1 1 d . . . . .
C2A C 0.3265(5) 0.8569(3) 0.2753(2) 0.0279(9) Uani 1 1 d . . . . .
N3A N 0.4396(4) 0.8966(2) 0.2933(2) 0.0334(9) Uani 1 1 d . . . . .
C4A C 0.5888(6) 0.8815(4) 0.2663(3) 0.0465(13) Uani 1 1 d . . . . .
H4AA H 0.647775 0.917629 0.287367 0.070 Uiso 1 1 calc R U . . .
H4AB H 0.609804 0.822588 0.281783 0.070 Uiso 1 1 calc R U . . .
H4AC H 0.609796 0.893899 0.211457 0.070 Uiso 1 1 calc R U . . .
C5A C 0.3856(6) 0.9515(3) 0.3431(3) 0.0370(11) Uani 1 1 d . . . . .
H5AA H 0.440066 0.987042 0.364550 0.044 Uiso 1 1 calc R U . . .
C6A C 0.2441(6) 0.9455(3) 0.3553(3) 0.0363(11) Uani 1 1 d . . . . .
H6AA H 0.179765 0.975934 0.387381 0.044 Uiso 1 1 calc R U . . .
N7A N 0.2060(4) 0.8868(2) 0.3131(2) 0.0278(8) Uani 1 1 d . . . . .
B8A B 0.0447(6) 0.8656(3) 0.3165(3) 0.0274(10) Uani 1 1 d . . . . .
H8A H 0.032195 0.797808 0.296078 0.033 Uiso 1 1 d R U . . .
H8B H -0.002395 0.871096 0.370778 0.033 Uiso 1 1 d R U . . .
N9A N -0.0227(4) 0.9341(2) 0.2652(2) 0.0256(7) Uani 1 1 d . . . . .
C10A C -0.0776(5) 1.0067(3) 0.2906(3) 0.0352(10) Uani 1 1 d . . . . .
H10A H -0.076536 1.021339 0.338888 0.042 Uiso 1 1 calc R U . . .
C11A C -0.1326(6) 1.0533(3) 0.2363(3) 0.0369(11) Uani 1 1 d . . . . .
H11A H -0.176965 1.106217 0.238980 0.044 Uiso 1 1 calc R U . . .
N12A N -0.1122(4) 1.0098(2) 0.1761(2) 0.0262(7) Uani 1 1 d . . . . .
C13A C -0.1598(5) 1.0358(3) 0.1060(3) 0.0359(10) Uani 1 1 d . . . . .
H13A H -0.204437 1.090865 0.107053 0.054 Uiso 1 1 calc R U . . .
H13B H -0.077839 1.039413 0.064470 0.054 Uiso 1 1 calc R U . . .
H13C H -0.229355 0.994825 0.099068 0.054 Uiso 1 1 calc R U . . .
C14A C -0.0454(4) 0.9364(3) 0.1940(2) 0.0260(8) Uani 1 1 d . . . . .
S15A S -0.00470(15) 0.86629(7) 0.13244(7) 0.0385(3) Uani 1 1 d . . . . .
P16A P 0.02288(10) 0.60110(6) 0.20570(5) 0.01811(19) Uani 1 1 d . . . . .
C17A C -0.1080(4) 0.5938(3) 0.1456(2) 0.0222(8) Uani 1 1 d . . . . .
C18A C -0.1018(5) 0.5363(3) 0.0958(3) 0.0344(10) Uani 1 1 d . . . . .
H18A H -0.030125 0.494758 0.093844 0.041 Uiso 1 1 calc R U . . .
C19A C -0.2008(5) 0.5394(4) 0.0484(3) 0.0421(12) Uani 1 1 d . . . . .
H19A H -0.196145 0.500055 0.014161 0.050 Uiso 1 1 calc R U . . .
C20A C -0.3057(5) 0.5995(4) 0.0510(3) 0.0377(11) Uani 1 1 d . . . . .
H20A H -0.371816 0.601991 0.017921 0.045 Uiso 1 1 calc R U . . .
C21A C -0.3142(5) 0.6553(3) 0.1013(3) 0.0354(11) Uani 1 1 d . . . . .
H21A H -0.387838 0.695609 0.103930 0.043 Uiso 1 1 calc R U . . .
C22A C -0.2152(4) 0.6532(3) 0.1487(2) 0.0273(9) Uani 1 1 d . . . . .
H22A H -0.221083 0.692420 0.183133 0.033 Uiso 1 1 calc R U . . .
C23A C -0.0664(4) 0.5496(2) 0.2973(2) 0.0206(8) Uani 1 1 d . . . . .
C24A C -0.1372(4) 0.4724(3) 0.3048(2) 0.0235(8) Uani 1 1 d . . . . .
H24A H -0.150555 0.449937 0.261436 0.028 Uiso 1 1 calc R U . . .
C25A C -0.1876(4) 0.4290(3) 0.3754(3) 0.0301(9) Uani 1 1 d . . . . .
H25A H -0.233674 0.376047 0.380208 0.036 Uiso 1 1 calc R U . . .
C26A C -0.1716(5) 0.4621(3) 0.4390(3) 0.0336(10) Uani 1 1 d . . . . .
H26A H -0.205135 0.431521 0.487266 0.040 Uiso 1 1 calc R U . . .
C27A C -0.1066(5) 0.5397(3) 0.4323(3) 0.0298(9) Uani 1 1 d . . . . .
H27A H -0.097313 0.562913 0.475924 0.036 Uiso 1 1 calc R U . . .
C28A C -0.0548(4) 0.5839(3) 0.3615(2) 0.0234(8) Uani 1 1 d . . . . .
H28A H -0.011491 0.637557 0.357023 0.028 Uiso 1 1 calc R U . . .
C29A C 0.1590(4) 0.5275(2) 0.1767(2) 0.0189(7) Uani 1 1 d . . . . .
C30A C 0.2964(4) 0.5521(3) 0.1310(2) 0.0200(7) Uani 1 1 d . . . . .
H30A H 0.328117 0.610746 0.108902 0.024 Uiso 1 1 calc R U . . .
C31A C 0.3791(4) 0.4787(3) 0.1227(2) 0.0210(8) Uani 1 1 d . . . . .
H31A H 0.479237 0.476688 0.094507 0.025 Uiso 1 1 calc R U . . .
C32A C 0.2951(4) 0.4090(3) 0.1633(2) 0.0204(8) Uani 1 1 d . . . . .
H32A H 0.326915 0.349420 0.168610 0.024 Uiso 1 1 calc R U . . .
C33A C 0.1598(4) 0.4377(2) 0.1965(2) 0.0191(7) Uani 1 1 d . . . . .
H33A H 0.079841 0.402084 0.228284 0.023 Uiso 1 1 calc R U . . .
Ag1B Ag 0.56468(3) 0.26043(2) 0.25258(2) 0.02401(8) Uani 1 1 d . . . . .
S1B S 0.47945(15) 0.12729(7) 0.21535(6) 0.0370(3) Uani 1 1 d . . . . .
C2B C 0.4773(4) 0.1432(3) 0.1217(2) 0.0252(8) Uani 1 1 d . . . . .
N3B N 0.4123(4) 0.0886(2) 0.0880(2) 0.0332(8) Uani 1 1 d . . . . .
C4B C 0.3305(6) 0.0140(3) 0.1270(3) 0.0459(13) Uani 1 1 d . . . . .
H4BA H 0.294676 -0.014904 0.090494 0.069 Uiso 1 1 calc R U . . .
H4BB H 0.392029 -0.023688 0.153307 0.069 Uiso 1 1 calc R U . . .
H4BC H 0.249839 0.030630 0.163275 0.069 Uiso 1 1 calc R U . . .
C5B C 0.4351(6) 0.1161(4) 0.0119(3) 0.0444(12) Uani 1 1 d . . . . .
H5BA H 0.402614 0.089681 -0.025076 0.053 Uiso 1 1 calc R U . . .
C6B C 0.5114(6) 0.1870(3) 0.0003(3) 0.0377(11) Uani 1 1 d . . . . .
H6BA H 0.543034 0.219892 -0.047174 0.045 Uiso 1 1 calc R U . . .
N7B N 0.5374(4) 0.2054(2) 0.06774(19) 0.0257(7) Uani 1 1 d . . . . .
B8B B 0.6169(5) 0.2869(3) 0.0766(3) 0.0278(10) Uani 1 1 d . . . . .
H8C H 0.589595 0.313387 0.128751 0.033 Uiso 1 1 d R U . . .
H8D H 0.595035 0.333867 0.032211 0.033 Uiso 1 1 d R U . . .
N9B N 0.7794(4) 0.2685(2) 0.0712(2) 0.0269(7) Uani 1 1 d . . . . .
C10B C 0.8623(5) 0.2509(3) 0.0052(2) 0.0346(10) Uani 1 1 d . . . . .
H10B H 0.830027 0.249144 -0.040497 0.041 Uiso 1 1 calc R U . . .
C11B C 0.9967(5) 0.2366(3) 0.0165(3) 0.0338(10) Uani 1 1 d . . . . .
H11B H 1.075782 0.222830 -0.019384 0.041 Uiso 1 1 calc R U . . .
N12B N 0.9973(4) 0.2456(2) 0.0892(2) 0.0280(8) Uani 1 1 d . . . . .
C13B C 1.1201(5) 0.2323(3) 0.1263(3) 0.0399(12) Uani 1 1 d . . . . .
H13D H 1.092992 0.242822 0.178339 0.060 Uiso 1 1 calc R U . . .
H13E H 1.152014 0.174350 0.125436 0.060 Uiso 1 1 calc R U . . .
H13F H 1.197787 0.270834 0.099873 0.060 Uiso 1 1 calc R U . . .
C14B C 0.8631(4) 0.2663(3) 0.1236(2) 0.0262(8) Uani 1 1 d . . . . .
S15B S 0.82581(11) 0.28651(7) 0.21390(6) 0.0311(2) Uani 1 1 d . . . . .
P16B P 0.41446(10) 0.32224(6) 0.35058(5) 0.01852(19) Uani 1 1 d . . . . .
C17B C 0.2322(4) 0.2790(2) 0.3798(2) 0.0223(8) Uani 1 1 d . . . . .
C18B C 0.1495(4) 0.2843(3) 0.4502(2) 0.0247(8) Uani 1 1 d . . . . .
H18B H 0.187043 0.311373 0.485232 0.030 Uiso 1 1 calc R U . . .
C19B C 0.0121(4) 0.2500(3) 0.4693(3) 0.0288(9) Uani 1 1 d . . . . .
H19B H -0.044335 0.254393 0.517042 0.035 Uiso 1 1 calc R U . . .
C20B C -0.0426(5) 0.2096(3) 0.4189(3) 0.0335(10) Uani 1 1 d . . . . .
H20B H -0.136608 0.186521 0.431728 0.040 Uiso 1 1 calc R U . . .
C21B C 0.0409(5) 0.2032(3) 0.3495(3) 0.0374(11) Uani 1 1 d . . . . .
H21B H 0.004041 0.174951 0.314937 0.045 Uiso 1 1 calc R U . . .
C22B C 0.1774(4) 0.2373(3) 0.3301(2) 0.0282(9) Uani 1 1 d . . . . .
H22B H 0.233801 0.232245 0.282419 0.034 Uiso 1 1 calc R U . . .
C23B C 0.4759(4) 0.3173(3) 0.4396(2) 0.0202(7) Uani 1 1 d . . . . .
C24B C 0.5543(4) 0.2483(3) 0.4623(2) 0.0252(8) Uani 1 1 d . . . . .
H24B H 0.580752 0.207330 0.430044 0.030 Uiso 1 1 calc R U . . .
C25B C 0.5941(5) 0.2391(3) 0.5323(3) 0.0291(9) Uani 1 1 d . . . . .
H25B H 0.645636 0.191099 0.547981 0.035 Uiso 1 1 calc R U . . .
C26B C 0.5597(5) 0.2989(3) 0.5790(2) 0.0278(9) Uani 1 1 d . . . . .
H26B H 0.586785 0.291912 0.626707 0.033 Uiso 1 1 calc R U . . .
C27B C 0.4852(5) 0.3693(3) 0.5562(2) 0.0267(9) Uani 1 1 d . . . . .
H27B H 0.462668 0.411039 0.588093 0.032 Uiso 1 1 calc R U . . .
C28B C 0.4435(4) 0.3792(3) 0.4869(2) 0.0221(8) Uani 1 1 d . . . . .
H28B H 0.393168 0.427808 0.471429 0.027 Uiso 1 1 calc R U . . .
C29B C 0.3900(4) 0.4327(3) 0.3254(2) 0.0198(7) Uani 1 1 d . . . . .
C30B C 0.4998(4) 0.4873(3) 0.2792(2) 0.0208(8) Uani 1 1 d . . . . .
H30B H 0.595912 0.469662 0.254564 0.025 Uiso 1 1 calc R U . . .
C31B C 0.4483(4) 0.5706(3) 0.2749(2) 0.0217(8) Uani 1 1 d . . . . .
H31B H 0.501122 0.621862 0.246349 0.026 Uiso 1 1 calc R U . . .
C32B C 0.3067(4) 0.5676(3) 0.3176(2) 0.0211(8) Uani 1 1 d . . . . .
H32B H 0.242936 0.616820 0.323759 0.025 Uiso 1 1 calc R U . . .
C33B C 0.2697(4) 0.4831(2) 0.3482(2) 0.0196(7) Uani 1 1 d . . . . .
H33B H 0.176858 0.462692 0.380584 0.024 Uiso 1 1 calc R U . . .
C34 C 0.7143(6) -0.0908(4) 0.5034(4) 0.0514(14) Uani 1 1 d . . . . .
H34A H 0.697854 -0.135103 0.474380 0.077 Uiso 1 1 calc R U . . .
H34B H 0.653560 -0.101249 0.553286 0.077 Uiso 1 1 calc R U . . .
H34C H 0.814722 -0.090538 0.508490 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6798(5) -0.0104(3) 0.4651(3) 0.0409(12) Uani 1 1 d . . . . .
N36 N 0.6518(6) 0.0522(3) 0.4350(3) 0.0559(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C29A 2.037(4) . ?
Fe1 C30A 2.038(4) . ?
Fe1 C33B 2.040(4) . ?
Fe1 C29B 2.041(4) . ?
Fe1 C30B 2.044(4) . ?
Fe1 C33A 2.048(4) . ?
Fe1 C32A 2.055(4) . ?
Fe1 C32B 2.057(4) . ?
Fe1 C31A 2.063(4) . ?
Fe1 C31B 2.068(4) . ?
Ag1A P16A 2.4132(10) . ?
Ag1A S1A 2.5225(11) . ?
Ag1A S15A 2.5365(11) . ?
S1A C2A 1.709(5) . ?
C2A N7A 1.347(6) . ?
C2A N3A 1.376(5) . ?
N3A C5A 1.386(7) . ?
N3A C4A 1.446(7) . ?
C5A C6A 1.329(8) . ?
C6A N7A 1.397(6) . ?
N7A B8A 1.569(6) . ?
B8A N9A 1.558(6) . ?
N9A C14A 1.357(6) . ?
N9A C10A 1.382(6) . ?
C10A C11A 1.343(7) . ?
C11A N12A 1.374(6) . ?
N12A C14A 1.364(5) . ?
N12A C13A 1.447(6) . ?
C14A S15A 1.701(4) . ?
P16A C29A 1.805(4) . ?
P16A C23A 1.823(4) . ?
P16A C17A 1.828(4) . ?
C17A C18A 1.386(6) . ?
C17A C22A 1.390(6) . ?
C18A C19A 1.394(6) . ?
C19A C20A 1.382(8) . ?
C20A C21A 1.369(8) . ?
C21A C22A 1.396(6) . ?
C23A C28A 1.393(6) . ?
C23A C24A 1.399(6) . ?
C24A C25A 1.383(6) . ?
C25A C26A 1.385(7) . ?
C26A C27A 1.382(7) . ?
C27A C28A 1.393(6) . ?
C29A C33A 1.441(5) . ?
C29A C30A 1.444(5) . ?
C30A C31A 1.424(6) . ?
C31A C32A 1.421(6) . ?
C32A C33A 1.422(5) . ?
Ag1B P16B 2.4051(10) . ?
Ag1B S15B 2.4828(11) . ?
Ag1B S1B 2.5308(12) . ?
S1B C2B 1.704(4) . ?
C2B N7B 1.353(6) . ?
C2B N3B 1.363(6) . ?
N3B C5B 1.379(7) . ?
N3B C4B 1.461(7) . ?
C5B C6B 1.332(8) . ?
C6B N7B 1.379(6) . ?
N7B B8B 1.569(6) . ?
B8B N9B 1.562(6) . ?
N9B C14B 1.356(6) . ?
N9B C10B 1.380(6) . ?
C10B C11B 1.348(7) . ?
C11B N12B 1.364(6) . ?
N12B C14B 1.376(5) . ?
N12B C13B 1.459(6) . ?
C14B S15B 1.705(4) . ?
P16B C29B 1.797(4) . ?
P16B C23B 1.827(4) . ?
P16B C17B 1.836(4) . ?
C17B C22B 1.385(6) . ?
C17B C18B 1.394(6) . ?
C18B C19B 1.392(6) . ?
C19B C20B 1.382(7) . ?
C20B C21B 1.386(7) . ?
C21B C22B 1.384(6) . ?
C23B C24B 1.389(6) . ?
C23B C28B 1.409(6) . ?
C24B C25B 1.394(6) . ?
C25B C26B 1.374(7) . ?
C26B C27B 1.387(6) . ?
C27B C28B 1.388(6) . ?
C29B C33B 1.430(5) . ?
C29B C30B 1.438(5) . ?
C30B C31B 1.420(6) . ?
C31B C32B 1.426(6) . ?
C32B C33B 1.418(6) . ?
C34 C35 1.448(8) . ?
C35 N36 1.132(7) . ?

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
C29A Fe1 C30A 41.52(15) . . ?
C29A Fe1 C33B 117.15(15) . . ?
C30A Fe1 C33B 150.34(16) . . ?
C29A Fe1 C29B 151.21(15) . . ?
C30A Fe1 C29B 166.56(15) . . ?
C33B Fe1 C29B 41.03(14) . . ?
C29A Fe1 C30B 166.04(16) . . ?
C30A Fe1 C30B 127.14(16) . . ?
C33B Fe1 C30B 69.08(15) . . ?
C29B Fe1 C30B 41.21(15) . . ?
C29A Fe1 C33A 41.30(15) . . ?
C30A Fe1 C33A 69.23(15) . . ?
C33B Fe1 C33A 108.96(16) . . ?
C29B Fe1 C33A 118.16(16) . . ?
C30B Fe1 C33A 151.27(16) . . ?
C29A Fe1 C32A 68.79(15) . . ?
C30A Fe1 C32A 68.32(16) . . ?
C33B Fe1 C32A 130.56(16) . . ?
C29B Fe1 C32A 109.25(16) . . ?
C30B Fe1 C32A 117.76(15) . . ?
C33A Fe1 C32A 40.57(14) . . ?
C29A Fe1 C32B 107.81(15) . . ?
C30A Fe1 C32B 116.75(16) . . ?
C33B Fe1 C32B 40.50(16) . . ?
C29B Fe1 C32B 68.24(15) . . ?
C30B Fe1 C32B 68.11(15) . . ?
C33A Fe1 C32B 130.03(15) . . ?
C32A Fe1 C32B 168.80(16) . . ?
C29A Fe1 C31A 69.09(15) . . ?
C30A Fe1 C31A 40.63(15) . . ?
C33B Fe1 C31A 168.32(16) . . ?
C29B Fe1 C31A 129.11(16) . . ?
C30B Fe1 C31A 107.26(15) . . ?
C33A Fe1 C31A 68.57(15) . . ?
C32A Fe1 C31A 40.36(16) . . ?
C32B Fe1 C31A 149.64(17) . . ?
C29A Fe1 C31B 128.02(16) . . ?
C30A Fe1 C31B 106.55(16) . . ?
C33B Fe1 C31B 68.59(16) . . ?
C29B Fe1 C31B 68.54(16) . . ?
C30B Fe1 C31B 40.39(16) . . ?
C33A Fe1 C31B 167.63(16) . . ?
C32A Fe1 C31B 149.97(16) . . ?
C32B Fe1 C31B 40.45(16) . . ?
C31A Fe1 C31B 116.33(16) . . ?
P16A Ag1A S1A 124.47(3) . . ?
P16A Ag1A S15A 121.22(4) . . ?
S1A Ag1A S15A 109.02(4) . . ?
C2A S1A Ag1A 104.73(15) . . ?
N7A C2A N3A 107.3(4) . . ?
N7A C2A S1A 130.9(3) . . ?
N3A C2A S1A 121.7(4) . . ?
C2A N3A C5A 108.2(4) . . ?
C2A N3A C4A 125.5(4) . . ?
C5A N3A C4A 126.3(4) . . ?
C6A C5A N3A 107.8(4) . . ?
C5A C6A N7A 108.4(4) . . ?
C2A N7A C6A 108.2(4) . . ?
C2A N7A B8A 131.5(4) . . ?
C6A N7A B8A 120.3(4) . . ?
N9A B8A N7A 110.4(3) . . ?
C14A N9A C10A 107.4(4) . . ?
C14A N9A B8A 131.1(4) . . ?
C10A N9A B8A 121.5(4) . . ?
C11A C10A N9A 109.2(4) . . ?
C10A C11A N12A 106.7(4) . . ?
C14A N12A C11A 109.2(4) . . ?
C14A N12A C13A 125.4(4) . . ?
C11A N12A C13A 125.4(4) . . ?
N9A C14A N12A 107.5(4) . . ?
N9A C14A S15A 130.7(3) . . ?
N12A C14A S15A 121.8(3) . . ?
C14A S15A Ag1A 105.19(15) . . ?
C29A P16A C23A 103.06(17) . . ?
C29A P16A C17A 104.50(18) . . ?
C23A P16A C17A 103.72(18) . . ?
C29A P16A Ag1A 116.20(13) . . ?
C23A P16A Ag1A 114.79(13) . . ?
C17A P16A Ag1A 113.14(13) . . ?
C18A C17A C22A 119.3(4) . . ?
C18A C17A P16A 124.1(3) . . ?
C22A C17A P16A 116.5(3) . . ?
C17A C18A C19A 119.9(4) . . ?
C20A C19A C18A 120.4(5) . . ?
C21A C20A C19A 119.8(4) . . ?
C20A C21A C22A 120.3(4) . . ?
C17A C22A C21A 120.2(4) . . ?
C28A C23A C24A 119.2(4) . . ?
C28A C23A P16A 119.7(3) . . ?
C24A C23A P16A 120.9(3) . . ?
C25A C24A C23A 120.0(4) . . ?
C24A C25A C26A 120.5(4) . . ?
C27A C26A C25A 120.0(4) . . ?
C26A C27A C28A 120.1(4) . . ?
C27A C28A C23A 120.2(4) . . ?
C33A C29A C30A 107.1(3) . . ?
C33A C29A P16A 129.2(3) . . ?
C30A C29A P16A 123.5(3) . . ?
C33A C29A Fe1 69.7(2) . . ?
C30A C29A Fe1 69.3(2) . . ?
P16A C29A Fe1 123.0(2) . . ?
C31A C30A C29A 108.3(3) . . ?
C31A C30A Fe1 70.7(2) . . ?
C29A C30A Fe1 69.2(2) . . ?
C32A C31A C30A 107.8(3) . . ?
C32A C31A Fe1 69.5(2) . . ?
C30A C31A Fe1 68.7(2) . . ?
C31A C32A C33A 109.1(3) . . ?
C31A C32A Fe1 70.1(2) . . ?
C33A C32A Fe1 69.5(2) . . ?
C32A C33A C29A 107.7(3) . . ?
C32A C33A Fe1 70.0(2) . . ?
C29A C33A Fe1 69.0(2) . . ?
P16B Ag1B S15B 124.29(3) . . ?
P16B Ag1B S1B 118.55(4) . . ?
S15B Ag1B S1B 113.96(4) . . ?
C2B S1B Ag1B 108.98(15) . . ?
N7B C2B N3B 107.5(4) . . ?
N7B C2B S1B 130.1(3) . . ?
N3B C2B S1B 122.4(3) . . ?
C2B N3B C5B 108.7(4) . . ?
C2B N3B C4B 125.0(4) . . ?
C5B N3B C4B 126.3(4) . . ?
C6B C5B N3B 106.8(4) . . ?
C5B C6B N7B 109.5(4) . . ?
C2B N7B C6B 107.4(4) . . ?
C2B N7B B8B 128.6(4) . . ?
C6B N7B B8B 123.9(4) . . ?
N9B B8B N7B 109.1(3) . . ?
C14B N9B C10B 108.6(4) . . ?
C14B N9B B8B 130.5(4) . . ?
C10B N9B B8B 121.0(4) . . ?
C11B C10B N9B 108.6(4) . . ?
C10B C11B N12B 106.9(4) . . ?
C11B N12B C14B 109.8(4) . . ?
C11B N12B C13B 125.3(4) . . ?
C14B N12B C13B 124.8(4) . . ?
N9B C14B N12B 106.1(4) . . ?
N9B C14B S15B 131.1(3) . . ?
N12B C14B S15B 122.8(3) . . ?
C14B S15B Ag1B 104.06(15) . . ?
C29B P16B C23B 102.66(18) . . ?
C29B P16B C17B 104.25(18) . . ?
C23B P16B C17B 102.63(17) . . ?
C29B P16B Ag1B 112.84(13) . . ?
C23B P16B Ag1B 117.01(13) . . ?
C17B P16B Ag1B 115.74(14) . . ?
C22B C17B C18B 119.2(4) . . ?
C22B C17B P16B 117.9(3) . . ?
C18B C17B P16B 122.8(3) . . ?
C19B C18B C17B 120.2(4) . . ?
C20B C19B C18B 120.2(4) . . ?
C19B C20B C21B 119.4(4) . . ?
C22B C21B C20B 120.7(4) . . ?
C21B C22B C17B 120.2(4) . . ?
C24B C23B C28B 118.9(4) . . ?
C24B C23B P16B 118.4(3) . . ?
C28B C23B P16B 122.7(3) . . ?
C23B C24B C25B 120.2(4) . . ?
C26B C25B C24B 120.6(4) . . ?
C25B C26B C27B 119.9(4) . . ?
C26B C27B C28B 120.3(4) . . ?
C27B C28B C23B 120.0(4) . . ?
C33B C29B C30B 107.7(3) . . ?
C33B C29B P16B 129.2(3) . . ?
C30B C29B P16B 123.0(3) . . ?
C33B C29B Fe1 69.4(2) . . ?
C30B C29B Fe1 69.5(2) . . ?
P16B C29B Fe1 128.8(2) . . ?
C31B C30B C29B 108.2(3) . . ?
C31B C30B Fe1 70.7(2) . . ?
C29B C30B Fe1 69.3(2) . . ?
C30B C31B C32B 107.6(3) . . ?
C30B C31B Fe1 68.9(2) . . ?
C32B C31B Fe1 69.4(2) . . ?
C33B C32B C31B 108.9(3) . . ?
C33B C32B Fe1 69.1(2) . . ?
C31B C32B Fe1 70.2(2) . . ?
C32B C33B C29B 107.6(3) . . ?
C32B C33B Fe1 70.4(2) . . ?
C29B C33B Fe1 69.5(2) . . ?
N36 C35 C34 179.3(7) . . ?

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
Ag1A S1A C2A N7A 4.1(4) . . . . ?
Ag1A S1A C2A N3A -177.3(3) . . . . ?
N7A C2A N3A C5A 0.0(5) . . . . ?
S1A C2A N3A C5A -178.8(3) . . . . ?
N7A C2A N3A C4A 178.5(4) . . . . ?
S1A C2A N3A C4A -0.3(6) . . . . ?
C2A N3A C5A C6A 0.2(5) . . . . ?
C4A N3A C5A C6A -178.3(5) . . . . ?
N3A C5A C6A N7A -0.3(5) . . . . ?
N3A C2A N7A C6A -0.2(5) . . . . ?
S1A C2A N7A C6A 178.5(3) . . . . ?
N3A C2A N7A B8A -179.3(4) . . . . ?
S1A C2A N7A B8A -0.6(7) . . . . ?
C5A C6A N7A C2A 0.3(5) . . . . ?
C5A C6A N7A B8A 179.5(4) . . . . ?
C2A N7A B8A N9A -100.8(5) . . . . ?
C6A N7A B8A N9A 80.2(5) . . . . ?
N7A B8A N9A C14A 97.2(5) . . . . ?
N7A B8A N9A C10A -85.5(5) . . . . ?
C14A N9A C10A C11A -0.3(6) . . . . ?
B8A N9A C10A C11A -178.1(4) . . . . ?
N9A C10A C11A N12A 0.0(6) . . . . ?
C10A C11A N12A C14A 0.3(6) . . . . ?
C10A C11A N12A C13A 177.7(4) . . . . ?
C10A N9A C14A N12A 0.5(5) . . . . ?
B8A N9A C14A N12A 178.0(4) . . . . ?
C10A N9A C14A S15A -179.5(4) . . . . ?
B8A N9A C14A S15A -1.9(7) . . . . ?
C11A N12A C14A N9A -0.5(5) . . . . ?
C13A N12A C14A N9A -177.9(4) . . . . ?
C11A N12A C14A S15A 179.5(3) . . . . ?
C13A N12A C14A S15A 2.0(6) . . . . ?
N9A C14A S15A Ag1A 3.0(5) . . . . ?
N12A C14A S15A Ag1A -176.9(3) . . . . ?
C29A P16A C17A C18A 5.7(4) . . . . ?
C23A P16A C17A C18A -102.0(4) . . . . ?
Ag1A P16A C17A C18A 133.0(4) . . . . ?
C29A P16A C17A C22A -171.0(3) . . . . ?
C23A P16A C17A C22A 81.3(3) . . . . ?
Ag1A P16A C17A C22A -43.7(4) . . . . ?
C22A C17A C18A C19A 1.2(7) . . . . ?
P16A C17A C18A C19A -175.4(4) . . . . ?
C17A C18A C19A C20A -0.2(8) . . . . ?
C18A C19A C20A C21A -1.2(8) . . . . ?
C19A C20A C21A C22A 1.6(7) . . . . ?
C18A C17A C22A C21A -0.8(7) . . . . ?
P16A C17A C22A C21A 176.1(3) . . . . ?
C20A C21A C22A C17A -0.6(7) . . . . ?
C29A P16A C23A C28A 112.5(3) . . . . ?
C17A P16A C23A C28A -138.7(3) . . . . ?
Ag1A P16A C23A C28A -14.8(3) . . . . ?
C29A P16A C23A C24A -62.4(3) . . . . ?
C17A P16A C23A C24A 46.4(4) . . . . ?
Ag1A P16A C23A C24A 170.3(3) . . . . ?
C28A C23A C24A C25A -3.6(6) . . . . ?
P16A C23A C24A C25A 171.3(3) . . . . ?
C23A C24A C25A C26A 1.5(6) . . . . ?
C24A C25A C26A C27A 1.0(6) . . . . ?
C25A C26A C27A C28A -1.3(6) . . . . ?
C26A C27A C28A C23A -0.9(6) . . . . ?
C24A C23A C28A C27A 3.3(6) . . . . ?
P16A C23A C28A C27A -171.7(3) . . . . ?
C23A P16A C29A C33A 27.9(4) . . . . ?
C17A P16A C29A C33A -80.2(4) . . . . ?
Ag1A P16A C29A C33A 154.4(3) . . . . ?
C23A P16A C29A C30A -147.6(3) . . . . ?
C17A P16A C29A C30A 104.3(3) . . . . ?
Ag1A P16A C29A C30A -21.2(4) . . . . ?
C23A P16A C29A Fe1 -61.9(3) . . . . ?
C17A P16A C29A Fe1 -170.1(2) . . . . ?
Ag1A P16A C29A Fe1 64.5(2) . . . . ?
C33A C29A C30A C31A 0.3(4) . . . . ?
P16A C29A C30A C31A 176.7(3) . . . . ?
Fe1 C29A C30A C31A 60.1(3) . . . . ?
C33A C29A C30A Fe1 -59.7(2) . . . . ?
P16A C29A C30A Fe1 116.6(3) . . . . ?
C29A C30A C31A C32A -0.5(4) . . . . ?
Fe1 C30A C31A C32A 58.7(3) . . . . ?
C29A C30A C31A Fe1 -59.2(2) . . . . ?
C30A C31A C32A C33A 0.5(4) . . . . ?
Fe1 C31A C32A C33A 58.7(3) . . . . ?
C30A C31A C32A Fe1 -58.2(3) . . . . ?
C31A C32A C33A C29A -0.3(4) . . . . ?
Fe1 C32A C33A C29A 58.8(3) . . . . ?
C31A C32A C33A Fe1 -59.1(3) . . . . ?
C30A C29A C33A C32A 0.0(4) . . . . ?
P16A C29A C33A C32A -176.1(3) . . . . ?
Fe1 C29A C33A C32A -59.5(3) . . . . ?
C30A C29A C33A Fe1 59.4(2) . . . . ?
P16A C29A C33A Fe1 -116.7(3) . . . . ?
Ag1B S1B C2B N7B 14.4(4) . . . . ?
Ag1B S1B C2B N3B -167.8(3) . . . . ?
N7B C2B N3B C5B 1.3(5) . . . . ?
S1B C2B N3B C5B -176.9(3) . . . . ?
N7B C2B N3B C4B -177.8(4) . . . . ?
S1B C2B N3B C4B 4.0(6) . . . . ?
C2B N3B C5B C6B -0.7(6) . . . . ?
C4B N3B C5B C6B 178.4(5) . . . . ?
N3B C5B C6B N7B -0.2(6) . . . . ?
N3B C2B N7B C6B -1.4(5) . . . . ?
S1B C2B N7B C6B 176.6(4) . . . . ?
N3B C2B N7B B8B 175.9(4) . . . . ?
S1B C2B N7B B8B -6.1(6) . . . . ?
C5B C6B N7B C2B 1.0(5) . . . . ?
C5B C6B N7B B8B -176.4(4) . . . . ?
C2B N7B B8B N9B 90.2(5) . . . . ?
C6B N7B B8B N9B -92.9(5) . . . . ?
N7B B8B N9B C14B -113.7(5) . . . . ?
N7B B8B N9B C10B 66.3(5) . . . . ?
C14B N9B C10B C11B 0.8(5) . . . . ?
B8B N9B C10B C11B -179.2(4) . . . . ?
N9B C10B C11B N12B -0.2(6) . . . . ?
C10B C11B N12B C14B -0.4(5) . . . . ?
C10B C11B N12B C13B 177.4(4) . . . . ?
C10B N9B C14B N12B -1.0(5) . . . . ?
B8B N9B C14B N12B 179.0(4) . . . . ?
C10B N9B C14B S15B 177.0(4) . . . . ?
B8B N9B C14B S15B -3.0(7) . . . . ?
C11B N12B C14B N9B 0.9(5) . . . . ?
C13B N12B C14B N9B -176.9(4) . . . . ?
C11B N12B C14B S15B -177.3(3) . . . . ?
C13B N12B C14B S15B 4.9(6) . . . . ?
N9B C14B S15B Ag1B 24.8(4) . . . . ?
N12B C14B S15B Ag1B -157.5(3) . . . . ?
C29B P16B C17B C22B 102.9(3) . . . . ?
C23B P16B C17B C22B -150.3(3) . . . . ?
Ag1B P16B C17B C22B -21.6(4) . . . . ?
C29B P16B C17B C18B -79.0(4) . . . . ?
C23B P16B C17B C18B 27.8(4) . . . . ?
Ag1B P16B C17B C18B 156.5(3) . . . . ?
C22B C17B C18B C19B -1.7(6) . . . . ?
P16B C17B C18B C19B -179.8(3) . . . . ?
C17B C18B C19B C20B 0.8(6) . . . . ?
C18B C19B C20B C21B 0.4(7) . . . . ?
C19B C20B C21B C22B -0.6(8) . . . . ?
C20B C21B C22B C17B -0.3(7) . . . . ?
C18B C17B C22B C21B 1.5(7) . . . . ?
P16B C17B C22B C21B 179.6(4) . . . . ?
C29B P16B C23B C24B -156.6(3) . . . . ?
C17B P16B C23B C24B 95.4(3) . . . . ?
Ag1B P16B C23B C24B -32.5(4) . . . . ?
C29B P16B C23B C28B 25.2(4) . . . . ?
C17B P16B C23B C28B -82.8(3) . . . . ?
Ag1B P16B C23B C28B 149.3(3) . . . . ?
C28B C23B C24B C25B 2.9(6) . . . . ?
P16B C23B C24B C25B -175.3(3) . . . . ?
C23B C24B C25B C26B -1.6(6) . . . . ?
C24B C25B C26B C27B -0.4(7) . . . . ?
C25B C26B C27B C28B 0.9(7) . . . . ?
C26B C27B C28B C23B 0.4(6) . . . . ?
C24B C23B C28B C27B -2.4(6) . . . . ?
P16B C23B C28B C27B 175.8(3) . . . . ?
C23B P16B C29B C33B -84.3(4) . . . . ?
C17B P16B C29B C33B 22.4(4) . . . . ?
Ag1B P16B C29B C33B 148.8(3) . . . . ?
C23B P16B C29B C30B 92.1(3) . . . . ?
C17B P16B C29B C30B -161.1(3) . . . . ?
Ag1B P16B C29B C30B -34.7(3) . . . . ?
C23B P16B C29B Fe1 -178.7(2) . . . . ?
C17B P16B C29B Fe1 -71.9(3) . . . . ?
Ag1B P16B C29B Fe1 54.5(3) . . . . ?
C33B C29B C30B C31B 1.2(4) . . . . ?
P16B C29B C30B C31B -176.0(3) . . . . ?
Fe1 C29B C30B C31B 60.3(3) . . . . ?
C33B C29B C30B Fe1 -59.2(3) . . . . ?
P16B C29B C30B Fe1 123.7(3) . . . . ?
C29B C30B C31B C32B -0.7(4) . . . . ?
Fe1 C30B C31B C32B 58.7(3) . . . . ?
C29B C30B C31B Fe1 -59.4(3) . . . . ?
C30B C31B C32B C33B -0.1(4) . . . . ?
Fe1 C31B C32B C33B 58.4(3) . . . . ?
C30B C31B C32B Fe1 -58.4(3) . . . . ?
C31B C32B C33B C29B 0.8(4) . . . . ?
Fe1 C32B C33B C29B 59.8(3) . . . . ?
C31B C32B C33B Fe1 -59.0(3) . . . . ?
C30B C29B C33B C32B -1.2(4) . . . . ?
P16B C29B C33B C32B 175.7(3) . . . . ?
Fe1 C29B C33B C32B -60.4(3) . . . . ?
C30B C29B C33B Fe1 59.2(3) . . . . ?
P16B C29B C33B Fe1 -123.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11A H11A S15B 0.95 2.88 3.745(5) 152.7 1_465 yes
C24A H24A S15B 0.95 2.91 3.682(4) 138.8 1_455 yes
C10B H10B S15A 0.95 2.97 3.435(5) 111.3 2_665 yes
C11B H11B S15A 0.95 2.87 3.381(5) 114.9 2_665 yes
C13B H13D S15B 0.98 2.62 3.142(5) 113.3 . yes
C24B H24B N36 0.95 2.58 3.364(6) 140.5 . yes

_refine_diff_density_max         2.356
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.108



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk-xrd-9_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2358530'
loop_
_audit_author_name
_audit_author_address
'Anna Kozakiewicz-Piekarz'
;Faculty of Chemistry, Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H84 Ag2 Fe3 P6, B2 F8'
_chemical_formula_sum            'C102 H84 Ag2 B2 F8 Fe3 P6'
_chemical_formula_weight         2052.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.8144(3)
_cell_length_b                   13.4377(3)
_cell_length_c                   14.5283(2)
_cell_angle_alpha                75.994(2)
_cell_angle_beta                 82.191(2)
_cell_angle_gamma                72.494(2)
_cell_volume                     2309.54(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15591
_cell_measurement_theta_min      3.1320
_cell_measurement_theta_max      77.3350

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    8.529
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31137
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         78.114
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9269
_reflns_number_gt                8296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+4.9397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00038(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9269
_refine_ls_number_parameters     557
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.70877(2) 0.28517(2) 0.73177(2) 0.03139(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0357(2) Uani 1 2 d S . P . .
Fe2 Fe 0.74140(7) -0.03969(5) 0.77523(5) 0.04233(18) Uani 1 1 d . . . . .
P1 P 0.61824(9) 0.18078(8) 0.86685(7) 0.0356(2) Uani 1 1 d . . . . .
C2 C 0.4753(4) 0.2371(4) 0.9074(3) 0.0454(11) Uani 1 1 d . . . . .
C3 C 0.3894(4) 0.2200(4) 0.8695(4) 0.0598(14) Uani 1 1 d . . . . .
H3A H 0.404722 0.174648 0.825413 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2813(5) 0.2693(5) 0.8963(6) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.222979 0.257398 0.870380 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2584(5) 0.3343(5) 0.9595(6) 0.086(2) Uani 1 1 d . . . . .
H5A H 0.184237 0.367371 0.977448 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3422(5) 0.3526(5) 0.9975(4) 0.0706(18) Uani 1 1 d . . . . .
H6A H 0.325525 0.397955 1.041702 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4519(4) 0.3044(4) 0.9711(3) 0.0544(13) Uani 1 1 d . . . . .
H7A H 0.509652 0.317726 0.996552 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6931(4) 0.1347(3) 0.9739(3) 0.0382(9) Uani 1 1 d . . . . .
C9 C 0.7938(4) 0.1557(4) 0.9722(4) 0.0509(11) Uani 1 1 d . . . . .
H9A H 0.819442 0.198137 0.916674 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8565(5) 0.1157(5) 1.0501(4) 0.0654(15) Uani 1 1 d . . . . .
H10A H 0.924972 0.130256 1.048314 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8181(5) 0.0536(5) 1.1313(4) 0.0647(15) Uani 1 1 d . . . . .
H11A H 0.861440 0.024238 1.184650 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7174(5) 0.0346(4) 1.1349(3) 0.0529(12) Uani 1 1 d . . . . .
H12A H 0.691149 -0.006316 1.191156 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6547(4) 0.0745(3) 1.0571(3) 0.0412(10) Uani 1 1 d . . . . .
H13A H 0.585493 0.061251 1.059959 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6136(4) 0.0611(4) 0.8349(3) 0.0403(9) Uani 1 1 d . . . . .
C15 C 0.6325(4) -0.0456(4) 0.8904(3) 0.0456(10) Uani 1 1 d . . . . .
H15A H 0.650902 -0.069709 0.958454 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6192(5) -0.1111(4) 0.8315(4) 0.0571(13) Uani 1 1 d . . . . .
H16A H 0.628445 -0.189710 0.850697 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5932(5) -0.0463(5) 0.7404(4) 0.0580(14) Uani 1 1 d . . . . .
H17A H 0.581280 -0.071333 0.684245 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5900(4) 0.0589(4) 0.7419(3) 0.0469(11) Uani 1 1 d . . . . .
H18A H 0.574322 0.121562 0.687074 0.056 Uiso 1 1 calc R U . . .
P19 P 0.85613(9) 0.15742(8) 0.65312(7) 0.0347(2) Uani 1 1 d . . . . .
C20 C 0.9961(4) 0.1662(3) 0.6495(3) 0.0370(9) Uani 1 1 d . . . . .
C21 C 1.0858(4) 0.0894(4) 0.6193(3) 0.0449(10) Uani 1 1 d . . . . .
H21A H 1.075073 0.028759 0.603447 0.054 Uiso 1 1 calc R U . . .
C22 C 1.1906(4) 0.1014(4) 0.6124(4) 0.0516(12) Uani 1 1 d . . . . .
H22A H 1.251372 0.048981 0.591608 0.062 Uiso 1 1 calc R U . . .
C23 C 1.2072(4) 0.1892(4) 0.6358(4) 0.0515(12) Uani 1 1 d . . . . .
H23A H 1.278942 0.197600 0.630230 0.062 Uiso 1 1 calc R U . . .
C24 C 1.1190(5) 0.2646(4) 0.6670(4) 0.0544(12) Uani 1 1 d . . . . .
H24A H 1.130582 0.324261 0.683927 0.065 Uiso 1 1 calc R U . . .
C25 C 1.0134(4) 0.2540(3) 0.6740(3) 0.0434(10) Uani 1 1 d . . . . .
H25A H 0.953182 0.306422 0.695468 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8319(4) 0.1725(3) 0.5288(3) 0.0369(9) Uani 1 1 d . . . . .
C27 C 0.7355(4) 0.1570(4) 0.5077(3) 0.0442(10) Uani 1 1 d . . . . .
H27A H 0.686928 0.133501 0.557846 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7102(4) 0.1757(4) 0.4139(3) 0.0474(11) Uani 1 1 d . . . . .
H28A H 0.645174 0.163528 0.400139 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7792(4) 0.2118(4) 0.3408(3) 0.0486(11) Uani 1 1 d . . . . .
H29A H 0.761574 0.225343 0.276633 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8739(5) 0.2282(4) 0.3610(3) 0.0495(11) Uani 1 1 d . . . . .
H30A H 0.921092 0.253428 0.310485 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9014(4) 0.2085(3) 0.4540(3) 0.0430(10) Uani 1 1 d . . . . .
H31A H 0.967371 0.219370 0.466880 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8674(4) 0.0184(3) 0.7047(3) 0.0402(9) Uani 1 1 d . . . . .
C33 C 0.8888(4) -0.0278(4) 0.8023(3) 0.0468(11) Uani 1 1 d . . . . .
H33A H 0.900907 0.010046 0.849672 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8904(5) -0.1371(4) 0.8201(4) 0.0594(14) Uani 1 1 d . . . . .
H34A H 0.903167 -0.189448 0.882180 0.071 Uiso 1 1 calc R U . . .
C35 C 0.8687(5) -0.1580(4) 0.7351(4) 0.0642(16) Uani 1 1 d . . . . .
H35A H 0.863236 -0.228160 0.727263 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8548(5) -0.0635(3) 0.6625(4) 0.0520(12) Uani 1 1 d . . . . .
H36A H 0.838902 -0.055421 0.595138 0.062 Uiso 1 1 calc R U . . .
P37 P 0.67087(9) 0.47785(8) 0.67047(7) 0.0338(2) Uani 1 1 d . . . . .
C38 C 0.5664(4) 0.5641(3) 0.7369(3) 0.0367(9) Uani 1 1 d . . . . .
C39 C 0.4951(4) 0.5190(4) 0.8028(3) 0.0453(11) Uani 1 1 d . . . . .
H39A H 0.502666 0.444657 0.813086 0.054 Uiso 1 1 calc R U . . .
C40 C 0.4123(5) 0.5823(4) 0.8540(3) 0.0532(13) Uani 1 1 d . . . . .
H40A H 0.363981 0.551384 0.899382 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4016(4) 0.6906(4) 0.8378(3) 0.0498(11) Uani 1 1 d . . . . .
H41A H 0.344955 0.734004 0.872056 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4715(4) 0.7362(4) 0.7732(3) 0.0450(10) Uani 1 1 d . . . . .
H42A H 0.462792 0.810732 0.763014 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5553(4) 0.6736(3) 0.7222(3) 0.0408(9) Uani 1 1 d . . . . .
H43A H 0.604351 0.704968 0.678073 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7938(4) 0.5201(3) 0.6695(3) 0.0391(9) Uani 1 1 d . . . . .
C45 C 0.8493(5) 0.5590(4) 0.5860(4) 0.0518(12) Uani 1 1 d . . . . .
H45A H 0.819004 0.572471 0.526565 0.062 Uiso 1 1 calc R U . . .
C46 C 0.9493(5) 0.5782(5) 0.5897(5) 0.0654(15) Uani 1 1 d . . . . .
H46A H 0.987284 0.603874 0.532328 0.079 Uiso 1 1 calc R U . . .
C47 C 0.9936(5) 0.5608(4) 0.6743(5) 0.0639(15) Uani 1 1 d . . . . .
H47A H 1.062696 0.572827 0.675577 0.077 Uiso 1 1 calc R U . . .
C48 C 0.9374(5) 0.5254(4) 0.7586(4) 0.0597(13) Uani 1 1 d . . . . .
H48A H 0.966591 0.515768 0.817842 0.072 Uiso 1 1 calc R U . . .
C49 C 0.8381(4) 0.5040(4) 0.7558(4) 0.0484(11) Uani 1 1 d . . . . .
H49A H 0.800468 0.478345 0.813399 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6324(4) 0.5213(3) 0.5492(3) 0.0374(9) Uani 1 1 d . . . . .
C51 C 0.6681(4) 0.4536(3) 0.4815(3) 0.0395(9) Uani 1 1 d . . . . .
H51A H 0.716347 0.378526 0.493750 0.047 Uiso 1 1 calc R U . . .
C52 C 0.6232(4) 0.5125(4) 0.3941(3) 0.0457(10) Uani 1 1 d . . . . .
H54A H 0.633408 0.485603 0.334085 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5604(4) 0.6154(4) 0.4064(3) 0.0454(10) Uani 1 1 d . . . . .
H53A H 0.518641 0.673445 0.356517 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5651(4) 0.6217(3) 0.5017(3) 0.0416(10) Uani 1 1 d . . . . .
H52A H 0.528377 0.685148 0.530526 0.050 Uiso 1 1 calc R U . . .
B1 B 0.0760(9) 0.6185(9) 0.9752(9) 0.107(3) Uani 1 1 d . U . . .
F1 F 0.0326(8) 0.5287(9) 0.9890(10) 0.235(5) Uani 1 1 d . . . . .
F2 F 0.1706(6) 0.5850(7) 1.0128(5) 0.161(3) Uani 1 1 d . U . . .
F3 F 0.0059(3) 0.6992(4) 1.0409(5) 0.134(2) Uani 1 1 d . U . . .
F4 F 0.1068(4) 0.6486(4) 0.8817(3) 0.1079(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 P37 2.4449(10) . ?
Ag1 P1 2.4885(10) . ?
Ag1 P19 2.4962(10) . ?
Fe1 C50 2.047(5) 2_666 ?
Fe1 C50 2.047(5) . ?
Fe1 C54 2.054(4) 2_666 ?
Fe1 C54 2.054(4) . ?
Fe1 C51 2.054(5) . ?
Fe1 C51 2.054(5) 2_666 ?
Fe1 C52 2.065(4) 2_666 ?
Fe1 C52 2.065(4) . ?
Fe1 C53 2.066(4) . ?
Fe1 C53 2.066(4) 2_666 ?
Fe2 C14 2.029(5) . ?
Fe2 C15 2.030(4) . ?
Fe2 C18 2.038(5) . ?
Fe2 C35 2.039(5) . ?
Fe2 C33 2.041(5) . ?
Fe2 C32 2.047(4) . ?
Fe2 C34 2.050(6) . ?
Fe2 C16 2.053(5) . ?
Fe2 C36 2.055(5) . ?
Fe2 C17 2.062(6) . ?
P1 C14 1.797(5) . ?
P1 C8 1.817(4) . ?
P1 C2 1.834(5) . ?
C2 C7 1.389(8) . ?
C2 C3 1.396(8) . ?
C3 C4 1.392(8) . ?
C4 C5 1.361(12) . ?
C5 C6 1.380(11) . ?
C6 C7 1.403(7) . ?
C8 C9 1.396(7) . ?
C8 C13 1.401(6) . ?
C9 C10 1.382(8) . ?
C10 C11 1.394(9) . ?
C11 C12 1.381(9) . ?
C12 C13 1.380(7) . ?
C14 C15 1.432(6) . ?
C14 C18 1.434(6) . ?
C15 C16 1.425(7) . ?
C16 C17 1.417(7) . ?
C17 C18 1.407(7) . ?
P19 C32 1.806(4) . ?
P19 C20 1.825(5) . ?
P19 C26 1.827(4) . ?
C20 C21 1.395(6) . ?
C20 C25 1.398(6) . ?
C21 C22 1.388(7) . ?
C22 C23 1.385(8) . ?
C23 C24 1.379(8) . ?
C24 C25 1.390(7) . ?
C26 C31 1.396(6) . ?
C26 C27 1.397(7) . ?
C27 C28 1.390(7) . ?
C28 C29 1.379(7) . ?
C29 C30 1.377(8) . ?
C30 C31 1.385(7) . ?
C32 C33 1.431(6) . ?
C32 C36 1.441(6) . ?
C33 C34 1.423(7) . ?
C34 C35 1.410(9) . ?
C35 C36 1.422(7) . ?
P37 C50 1.804(4) . ?
P37 C38 1.823(4) . ?
P37 C44 1.825(5) . ?
C38 C39 1.391(6) . ?
C38 C43 1.400(6) . ?
C39 C40 1.396(6) . ?
C40 C41 1.383(7) . ?
C41 C42 1.373(7) . ?
C42 C43 1.397(6) . ?
C44 C49 1.390(7) . ?
C44 C45 1.390(6) . ?
C45 C46 1.391(8) . ?
C46 C47 1.363(9) . ?
C47 C48 1.388(9) . ?
C48 C49 1.394(8) . ?
C50 C54 1.432(6) . ?
C50 C51 1.437(5) . ?
C51 C52 1.417(6) . ?
C52 C53 1.415(7) . ?
C53 C54 1.419(6) . ?
B1 F2 1.305(13) . ?
B1 F4 1.360(11) . ?
B1 F1 1.436(14) . ?
B1 F3 1.605(14) . ?
F1 F1 1.262(16) 2_567 ?

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
P37 Ag1 P1 130.76(4) . . ?
P37 Ag1 P19 120.76(3) . . ?
P1 Ag1 P19 108.45(3) . . ?
C50 Fe1 C50 180.0(2) 2_666 . ?
C50 Fe1 C54 40.89(17) 2_666 2_666 ?
C50 Fe1 C54 139.11(17) . 2_666 ?
C50 Fe1 C54 139.11(17) 2_666 . ?
C50 Fe1 C54 40.88(17) . . ?
C54 Fe1 C54 180.0 2_666 . ?
C50 Fe1 C51 138.98(16) 2_666 . ?
C50 Fe1 C51 41.02(16) . . ?
C54 Fe1 C51 111.42(18) 2_666 . ?
C54 Fe1 C51 68.58(18) . . ?
C50 Fe1 C51 41.02(16) 2_666 2_666 ?
C50 Fe1 C51 138.98(16) . 2_666 ?
C54 Fe1 C51 68.58(18) 2_666 2_666 ?
C54 Fe1 C51 111.42(18) . 2_666 ?
C51 Fe1 C51 180.0 . 2_666 ?
C50 Fe1 C52 68.21(17) 2_666 2_666 ?
C50 Fe1 C52 111.79(17) . 2_666 ?
C54 Fe1 C52 67.93(18) 2_666 2_666 ?
C54 Fe1 C52 112.07(18) . 2_666 ?
C51 Fe1 C52 139.75(18) . 2_666 ?
C51 Fe1 C52 40.25(18) 2_666 2_666 ?
C50 Fe1 C52 111.79(17) 2_666 . ?
C50 Fe1 C52 68.21(17) . . ?
C54 Fe1 C52 112.07(18) 2_666 . ?
C54 Fe1 C52 67.93(18) . . ?
C51 Fe1 C52 40.25(18) . . ?
C51 Fe1 C52 139.75(18) 2_666 . ?
C52 Fe1 C52 180.0 2_666 . ?
C50 Fe1 C53 111.92(18) 2_666 . ?
C50 Fe1 C53 68.08(18) . . ?
C54 Fe1 C53 139.71(17) 2_666 . ?
C54 Fe1 C53 40.29(17) . . ?
C51 Fe1 C53 67.77(18) . . ?
C51 Fe1 C53 112.23(18) 2_666 . ?
C52 Fe1 C53 139.94(19) 2_666 . ?
C52 Fe1 C53 40.06(19) . . ?
C50 Fe1 C53 68.08(18) 2_666 2_666 ?
C50 Fe1 C53 111.92(18) . 2_666 ?
C54 Fe1 C53 40.29(17) 2_666 2_666 ?
C54 Fe1 C53 139.71(17) . 2_666 ?
C51 Fe1 C53 112.23(18) . 2_666 ?
C51 Fe1 C53 67.77(18) 2_666 2_666 ?
C52 Fe1 C53 40.06(19) 2_666 2_666 ?
C52 Fe1 C53 139.94(19) . 2_666 ?
C53 Fe1 C53 180.0 . 2_666 ?
C14 Fe2 C15 41.32(17) . . ?
C14 Fe2 C18 41.30(18) . . ?
C15 Fe2 C18 69.08(19) . . ?
C14 Fe2 C35 170.91(19) . . ?
C15 Fe2 C35 129.8(2) . . ?
C18 Fe2 C35 144.1(2) . . ?
C14 Fe2 C33 111.92(19) . . ?
C15 Fe2 C33 114.1(2) . . ?
C18 Fe2 C33 138.30(19) . . ?
C35 Fe2 C33 68.3(2) . . ?
C14 Fe2 C32 118.08(17) . . ?
C15 Fe2 C32 147.35(19) . . ?
C18 Fe2 C32 113.61(18) . . ?
C35 Fe2 C32 68.50(19) . . ?
C33 Fe2 C32 41.00(18) . . ?
C14 Fe2 C34 134.0(2) . . ?
C15 Fe2 C34 106.7(2) . . ?
C18 Fe2 C34 175.3(2) . . ?
C35 Fe2 C34 40.3(3) . . ?
C33 Fe2 C34 40.7(2) . . ?
C32 Fe2 C34 68.59(19) . . ?
C14 Fe2 C16 68.8(2) . . ?
C15 Fe2 C16 40.84(19) . . ?
C18 Fe2 C16 68.0(2) . . ?
C35 Fe2 C16 105.3(2) . . ?
C33 Fe2 C16 142.9(2) . . ?
C32 Fe2 C16 171.76(19) . . ?
C34 Fe2 C16 110.5(2) . . ?
C14 Fe2 C36 148.41(18) . . ?
C15 Fe2 C36 169.35(18) . . ?
C18 Fe2 C36 116.0(2) . . ?
C35 Fe2 C36 40.7(2) . . ?
C33 Fe2 C36 69.1(2) . . ?
C32 Fe2 C36 41.14(18) . . ?
C34 Fe2 C36 68.5(2) . . ?
C16 Fe2 C36 130.6(2) . . ?
C14 Fe2 C17 68.6(2) . . ?
C15 Fe2 C17 68.6(2) . . ?
C18 Fe2 C17 40.1(2) . . ?
C35 Fe2 C17 111.6(3) . . ?
C33 Fe2 C17 176.76(19) . . ?
C32 Fe2 C17 135.80(19) . . ?
C34 Fe2 C17 141.2(2) . . ?
C16 Fe2 C17 40.3(2) . . ?
C36 Fe2 C17 108.7(2) . . ?
C14 P1 C8 105.0(2) . . ?
C14 P1 C2 102.5(2) . . ?
C8 P1 C2 105.0(2) . . ?
C14 P1 Ag1 108.93(13) . . ?
C8 P1 Ag1 113.54(15) . . ?
C2 P1 Ag1 120.36(13) . . ?
C7 C2 C3 119.5(5) . . ?
C7 C2 P1 119.6(4) . . ?
C3 C2 P1 120.7(4) . . ?
C4 C3 C2 120.0(7) . . ?
C5 C4 C3 120.5(7) . . ?
C4 C5 C6 120.4(6) . . ?
C5 C6 C7 120.2(7) . . ?
C2 C7 C6 119.4(6) . . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 P1 119.4(3) . . ?
C13 C8 P1 121.6(4) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 119.1(6) . . ?
C12 C11 C10 120.6(5) . . ?
C13 C12 C11 120.3(5) . . ?
C12 C13 C8 120.1(5) . . ?
C15 C14 C18 107.2(4) . . ?
C15 C14 P1 129.9(4) . . ?
C18 C14 P1 122.9(3) . . ?
C15 C14 Fe2 69.4(3) . . ?
C18 C14 Fe2 69.7(3) . . ?
P1 C14 Fe2 125.4(2) . . ?
C16 C15 C14 107.7(4) . . ?
C16 C15 Fe2 70.5(3) . . ?
C14 C15 Fe2 69.3(2) . . ?
C17 C16 C15 108.4(4) . . ?
C17 C16 Fe2 70.2(3) . . ?
C15 C16 Fe2 68.7(3) . . ?
C18 C17 C16 108.2(4) . . ?
C18 C17 Fe2 69.0(3) . . ?
C16 C17 Fe2 69.5(3) . . ?
C17 C18 C14 108.6(4) . . ?
C17 C18 Fe2 70.9(3) . . ?
C14 C18 Fe2 69.0(3) . . ?
C32 P19 C20 103.6(2) . . ?
C32 P19 C26 104.19(19) . . ?
C20 P19 C26 104.45(19) . . ?
C32 P19 Ag1 114.41(14) . . ?
C20 P19 Ag1 117.20(14) . . ?
C26 P19 Ag1 111.67(14) . . ?
C21 C20 C25 119.2(4) . . ?
C21 C20 P19 121.6(3) . . ?
C25 C20 P19 119.2(3) . . ?
C22 C21 C20 120.2(4) . . ?
C23 C22 C21 120.4(5) . . ?
C24 C23 C22 119.7(5) . . ?
C23 C24 C25 120.7(5) . . ?
C24 C25 C20 119.9(4) . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 P19 122.1(4) . . ?
C27 C26 P19 118.9(3) . . ?
C28 C27 C26 120.6(4) . . ?
C29 C28 C27 120.0(5) . . ?
C30 C29 C28 119.7(4) . . ?
C29 C30 C31 121.0(4) . . ?
C30 C31 C26 119.9(5) . . ?
C33 C32 C36 107.8(4) . . ?
C33 C32 P19 122.3(3) . . ?
C36 C32 P19 129.8(4) . . ?
C33 C32 Fe2 69.3(3) . . ?
C36 C32 Fe2 69.7(3) . . ?
P19 C32 Fe2 124.9(2) . . ?
C34 C33 C32 108.0(5) . . ?
C34 C33 Fe2 70.0(3) . . ?
C32 C33 Fe2 69.7(3) . . ?
C35 C34 C33 108.0(4) . . ?
C35 C34 Fe2 69.4(3) . . ?
C33 C34 Fe2 69.3(3) . . ?
C34 C35 C36 109.4(5) . . ?
C34 C35 Fe2 70.2(3) . . ?
C36 C35 Fe2 70.3(3) . . ?
C35 C36 C32 106.9(5) . . ?
C35 C36 Fe2 69.1(3) . . ?
C32 C36 Fe2 69.1(2) . . ?
C50 P37 C38 105.39(19) . . ?
C50 P37 C44 104.9(2) . . ?
C38 P37 C44 104.01(19) . . ?
C50 P37 Ag1 114.04(13) . . ?
C38 P37 Ag1 117.13(14) . . ?
C44 P37 Ag1 110.19(14) . . ?
C39 C38 C43 119.7(4) . . ?
C39 C38 P37 118.3(3) . . ?
C43 C38 P37 122.0(3) . . ?
C38 C39 C40 120.4(4) . . ?
C41 C40 C39 119.2(5) . . ?
C42 C41 C40 121.1(4) . . ?
C41 C42 C43 120.3(4) . . ?
C42 C43 C38 119.3(4) . . ?
C49 C44 C45 119.0(5) . . ?
C49 C44 P37 118.0(3) . . ?
C45 C44 P37 122.8(4) . . ?
C44 C45 C46 119.9(5) . . ?
C47 C46 C45 121.1(5) . . ?
C46 C47 C48 119.8(6) . . ?
C47 C48 C49 119.7(5) . . ?
C44 C49 C48 120.5(5) . . ?
C54 C50 C51 107.5(4) . . ?
C54 C50 P37 129.9(3) . . ?
C51 C50 P37 122.6(3) . . ?
C54 C50 Fe1 69.8(3) . . ?
C51 C50 Fe1 69.8(3) . . ?
P37 C50 Fe1 125.6(2) . . ?
C52 C51 C50 107.8(4) . . ?
C52 C51 Fe1 70.3(3) . . ?
C50 C51 Fe1 69.2(3) . . ?
C53 C52 C51 108.4(4) . . ?
C53 C52 Fe1 70.0(3) . . ?
C51 C52 Fe1 69.5(2) . . ?
C52 C53 C54 108.6(4) . . ?
C52 C53 Fe1 69.9(3) . . ?
C54 C53 Fe1 69.4(2) . . ?
C53 C54 C50 107.7(4) . . ?
C53 C54 Fe1 70.3(3) . . ?
C50 C54 Fe1 69.3(2) . . ?
F2 B1 F4 101.2(8) . . ?
F2 B1 F1 107.9(10) . . ?
F4 B1 F1 109.8(12) . . ?
F2 B1 F3 101.2(10) . . ?
F4 B1 F3 124.6(8) . . ?
F1 B1 F3 110.2(8) . . ?
F1 F1 B1 161.1(14) 2_567 . ?

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
C14 P1 C2 C7 154.9(3) . . . . ?
C8 P1 C2 C7 45.4(4) . . . . ?
Ag1 P1 C2 C7 -84.1(4) . . . . ?
C14 P1 C2 C3 -30.2(4) . . . . ?
C8 P1 C2 C3 -139.6(4) . . . . ?
Ag1 P1 C2 C3 90.8(4) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
P1 C2 C3 C4 -175.6(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
P1 C2 C7 C6 176.1(3) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C14 P1 C8 C9 116.2(4) . . . . ?
C2 P1 C8 C9 -136.1(4) . . . . ?
Ag1 P1 C8 C9 -2.7(4) . . . . ?
C14 P1 C8 C13 -61.0(4) . . . . ?
C2 P1 C8 C13 46.7(4) . . . . ?
Ag1 P1 C8 C13 -179.9(3) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
P1 C8 C9 C10 -175.5(4) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C8 0.1(7) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
P1 C8 C13 C12 175.5(3) . . . . ?
C8 P1 C14 C15 17.1(5) . . . . ?
C2 P1 C14 C15 -92.4(5) . . . . ?
Ag1 P1 C14 C15 139.1(4) . . . . ?
C8 P1 C14 C18 -161.9(4) . . . . ?
C2 P1 C14 C18 88.6(4) . . . . ?
Ag1 P1 C14 C18 -39.9(4) . . . . ?
C8 P1 C14 Fe2 -74.6(3) . . . . ?
C2 P1 C14 Fe2 175.9(3) . . . . ?
Ag1 P1 C14 Fe2 47.3(3) . . . . ?
C18 C14 C15 C16 -0.6(6) . . . . ?
P1 C14 C15 C16 -179.7(4) . . . . ?
Fe2 C14 C15 C16 -60.3(4) . . . . ?
C18 C14 C15 Fe2 59.7(3) . . . . ?
P1 C14 C15 Fe2 -119.4(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
Fe2 C15 C16 C17 -59.1(4) . . . . ?
C14 C15 C16 Fe2 59.6(3) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
Fe2 C16 C17 C18 -58.3(4) . . . . ?
C15 C16 C17 Fe2 58.2(4) . . . . ?
C16 C17 C18 C14 -0.3(6) . . . . ?
Fe2 C17 C18 C14 -58.9(3) . . . . ?
C16 C17 C18 Fe2 58.6(4) . . . . ?
C15 C14 C18 C17 0.6(6) . . . . ?
P1 C14 C18 C17 179.8(4) . . . . ?
Fe2 C14 C18 C17 60.1(4) . . . . ?
C15 C14 C18 Fe2 -59.5(3) . . . . ?
P1 C14 C18 Fe2 119.7(3) . . . . ?
C32 P19 C20 C21 43.9(4) . . . . ?
C26 P19 C20 C21 -64.9(4) . . . . ?
Ag1 P19 C20 C21 170.9(3) . . . . ?
C32 P19 C20 C25 -138.6(4) . . . . ?
C26 P19 C20 C25 112.5(4) . . . . ?
Ag1 P19 C20 C25 -11.6(4) . . . . ?
C25 C20 C21 C22 -1.0(7) . . . . ?
P19 C20 C21 C22 176.5(4) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C20 0.2(8) . . . . ?
C21 C20 C25 C24 0.8(7) . . . . ?
P19 C20 C25 C24 -176.7(4) . . . . ?
C32 P19 C26 C31 -121.8(4) . . . . ?
C20 P19 C26 C31 -13.4(4) . . . . ?
Ag1 P19 C26 C31 114.2(3) . . . . ?
C32 P19 C26 C27 64.2(4) . . . . ?
C20 P19 C26 C27 172.6(3) . . . . ?
Ag1 P19 C26 C27 -59.8(3) . . . . ?
C31 C26 C27 C28 0.8(6) . . . . ?
P19 C26 C27 C28 175.1(3) . . . . ?
C26 C27 C28 C29 -1.3(7) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C27 C26 C31 C30 0.1(6) . . . . ?
P19 C26 C31 C30 -173.9(4) . . . . ?
C20 P19 C32 C33 69.8(4) . . . . ?
C26 P19 C32 C33 178.8(4) . . . . ?
Ag1 P19 C32 C33 -58.9(4) . . . . ?
C20 P19 C32 C36 -112.3(5) . . . . ?
C26 P19 C32 C36 -3.2(5) . . . . ?
Ag1 P19 C32 C36 119.0(4) . . . . ?
C20 P19 C32 Fe2 155.9(3) . . . . ?
C26 P19 C32 Fe2 -95.1(3) . . . . ?
Ag1 P19 C32 Fe2 27.1(3) . . . . ?
C36 C32 C33 C34 0.5(6) . . . . ?
P19 C32 C33 C34 178.8(4) . . . . ?
Fe2 C32 C33 C34 59.8(4) . . . . ?
C36 C32 C33 Fe2 -59.3(3) . . . . ?
P19 C32 C33 Fe2 119.0(3) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
Fe2 C33 C34 C35 58.8(4) . . . . ?
C32 C33 C34 Fe2 -59.6(3) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
Fe2 C34 C35 C36 59.6(4) . . . . ?
C33 C34 C35 Fe2 -58.8(4) . . . . ?
C34 C35 C36 C32 -0.5(7) . . . . ?
Fe2 C35 C36 C32 59.0(4) . . . . ?
C34 C35 C36 Fe2 -59.5(4) . . . . ?
C33 C32 C36 C35 0.0(6) . . . . ?
P19 C32 C36 C35 -178.2(4) . . . . ?
Fe2 C32 C36 C35 -59.0(4) . . . . ?
C33 C32 C36 Fe2 59.0(3) . . . . ?
P19 C32 C36 Fe2 -119.1(4) . . . . ?
C50 P37 C38 C39 111.9(4) . . . . ?
C44 P37 C38 C39 -137.9(4) . . . . ?
Ag1 P37 C38 C39 -16.1(4) . . . . ?
C50 P37 C38 C43 -67.0(4) . . . . ?
C44 P37 C38 C43 43.1(4) . . . . ?
Ag1 P37 C38 C43 165.0(3) . . . . ?
C43 C38 C39 C40 0.3(7) . . . . ?
P37 C38 C39 C40 -178.7(4) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C40 C41 C42 -0.6(8) . . . . ?
C40 C41 C42 C43 0.0(8) . . . . ?
C41 C42 C43 C38 0.8(7) . . . . ?
C39 C38 C43 C42 -0.9(7) . . . . ?
P37 C38 C43 C42 178.0(4) . . . . ?
C50 P37 C44 C49 175.4(3) . . . . ?
C38 P37 C44 C49 64.9(4) . . . . ?
Ag1 P37 C44 C49 -61.4(4) . . . . ?
C50 P37 C44 C45 -10.1(4) . . . . ?
C38 P37 C44 C45 -120.6(4) . . . . ?
Ag1 P37 C44 C45 113.1(4) . . . . ?
C49 C44 C45 C46 1.9(7) . . . . ?
P37 C44 C45 C46 -172.6(4) . . . . ?
C44 C45 C46 C47 -0.9(9) . . . . ?
C45 C46 C47 C48 -1.3(9) . . . . ?
C46 C47 C48 C49 2.4(8) . . . . ?
C45 C44 C49 C48 -0.8(7) . . . . ?
P37 C44 C49 C48 174.0(4) . . . . ?
C47 C48 C49 C44 -1.4(8) . . . . ?
C38 P37 C50 C54 22.3(5) . . . . ?
C44 P37 C50 C54 -87.1(5) . . . . ?
Ag1 P37 C50 C54 152.2(4) . . . . ?
C38 P37 C50 C51 -157.5(4) . . . . ?
C44 P37 C50 C51 93.0(4) . . . . ?
Ag1 P37 C50 C51 -27.7(4) . . . . ?
C38 P37 C50 Fe1 -70.2(3) . . . . ?
C44 P37 C50 Fe1 -179.7(2) . . . . ?
Ag1 P37 C50 Fe1 59.6(3) . . . . ?
C54 C50 C51 C52 0.1(5) . . . . ?
P37 C50 C51 C52 180.0(3) . . . . ?
Fe1 C50 C51 C52 60.0(3) . . . . ?
C54 C50 C51 Fe1 -59.9(3) . . . . ?
P37 C50 C51 Fe1 120.0(3) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
Fe1 C51 C52 C53 59.4(3) . . . . ?
C50 C51 C52 Fe1 -59.3(3) . . . . ?
C51 C52 C53 C54 -0.3(5) . . . . ?
Fe1 C52 C53 C54 58.8(3) . . . . ?
C51 C52 C53 Fe1 -59.1(3) . . . . ?
C52 C53 C54 C50 0.3(5) . . . . ?
Fe1 C53 C54 C50 59.4(3) . . . . ?
C52 C53 C54 Fe1 -59.1(3) . . . . ?
C51 C50 C54 C53 -0.3(5) . . . . ?
P37 C50 C54 C53 179.9(4) . . . . ?
Fe1 C50 C54 C53 -60.1(3) . . . . ?
C51 C50 C54 Fe1 59.8(3) . . . . ?
P37 C50 C54 Fe1 -120.0(4) . . . . ?
F2 B1 F1 F1 130(6) . . . 2_567 ?
F4 B1 F1 F1 -120(6) . . . 2_567 ?
F3 B1 F1 F1 21(7) . . . 2_567 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C49 H49A F2 0.95 2.50 3.282(9) 139.4 2_667 yes

_refine_diff_density_max         1.187
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.104




