#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120084.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_4120084
loop_
_publ_author_name
'Sébastien Bivaud'
'Sébastien Goeb'
'Vincent Croué'
'Paul I. Dron'
'Magali Allain'
'Marc Sallé'
_publ_contact_author_address
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
 
;
_publ_contact_author_email       magali.allain@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_name        'ALLAIN, Magali'
_publ_contact_author_phone       33(0)241735368
_publ_section_title
;
 Self-Assembled Containers Based on Extended Tetrathiafulvalene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10018
_journal_page_last               10021
_journal_paper_doi               10.1021/ja404072w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C240 H224 F24 Fe4 N8 O40 P8 Pd4 S16'
_chemical_formula_sum            'C240 H224 F24 Fe4 N8 O40 P8 Pd4 S16'
_chemical_formula_weight         5726
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-07-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.95(1)
_cell_angle_beta                 104.66(1)
_cell_angle_gamma                101.62(1)
_cell_formula_units_Z            1
_cell_length_a                   17.569(2)
_cell_length_b                   18.282(4)
_cell_length_c                   22.749(4)
_cell_measurement_reflns_used    25565
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.37
_cell_volume                     6357(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88203
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.293
_refine_diff_density_min         -1.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         26287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0905P)²+84.5713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.277
_reflns_number_gt                14025
_reflns_number_total             26287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404072w_si_003.cif
_cod_data_source_block           sad
_cod_original_cell_volume        6356.6(19)
_cod_database_code               4120084
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_calc_flag
_atom_site_refinement_flags
C1 C 0.1677(5) 0.6363(5) 0.5258(4) 0.0228(18) Uani 1 d .
C2 C 0.1681(5) 0.5042(6) 0.4342(4) 0.0243(19) Uani 1 d .
C3 C 0.1938(6) 0.5646(6) 0.4160(4) 0.027(2) Uani 1 d .
C4 C 0.1687(6) 0.4188(6) 0.4083(5) 0.0258(19) Uani 1 d .
C5 C 0.1360(6) 0.3699(6) 0.3413(5) 0.032(2) Uani 1 d .
H5 H 0.1142 0.391 0.3112 0.038 Uiso 1 calc R
C6 C 0.1355(7) 0.2893(6) 0.3186(5) 0.032(2) Uani 1 d .
H6 H 0.1173 0.2587 0.2733 0.039 Uiso 1 calc R
C7 C 0.2000(6) 0.3837(6) 0.4513(5) 0.028(2) Uani 1 d .
H7 H 0.2238 0.4147 0.4966 0.033 Uiso 1 calc R
C8 C 0.1955(5) 0.3016(5) 0.4259(4) 0.0247(19) Uani 1 d .
H8 H 0.2172 0.279 0.4549 0.03 Uiso 1 calc R
C9 C 0.2325(5) 0.5636(5) 0.3648(4) 0.0213(18) Uani 1 d .
C10 C 0.1892(6) 0.5255(6) 0.2966(4) 0.0264(19) Uani 1 d .
H10 H 0.1327 0.4986 0.2808 0.032 Uiso 1 calc R
C11 C 0.2301(6) 0.5281(5) 0.2537(4) 0.028(2) Uani 1 d .
H11 H 0.2007 0.5002 0.2086 0.033 Uiso 1 calc R
C12 C 0.3161(6) 0.6073(6) 0.3850(5) 0.027(2) Uani 1 d .
H12 H 0.3471 0.6357 0.4297 0.032 Uiso 1 calc R
C13 C 0.3521(6) 0.6076(6) 0.3375(5) 0.030(2) Uani 1 d .
H13 H 0.4079 0.6365 0.3516 0.036 Uiso 1 calc R
C14 C 0.1811(5) 0.6918(5) 0.5869(4) 0.0226(18) Uani 1 d .
C15 C 0.2191(5) 0.7800(5) 0.6067(4) 0.0235(18) Uani 1 d .
C16 C 0.1978(6) 0.8219(6) 0.5672(5) 0.027(2) Uani 1 d .
H16 H 0.156 0.795 0.526 0.032 Uiso 1 calc R
C17 C 0.2393(7) 0.9040(6) 0.5895(5) 0.037(2) Uani 1 d .
H17 H 0.2245 0.9319 0.563 0.044 Uiso 1 calc R
C18 C 0.3020(6) 0.9453(6) 0.6501(5) 0.031(2) Uani 1 d .
H18 H 0.3299 1.0001 0.6635 0.038 Uiso 1 calc R
C19 C 0.3235(6) 0.9051(6) 0.6911(5) 0.028(2) Uani 1 d .
H19 H 0.3644 0.9332 0.7326 0.033 Uiso 1 calc R
C20 C 0.2834(5) 0.8224(5) 0.6696(4) 0.0204(17) Uani 1 d .
C21 C 0.3029(5) 0.7743(5) 0.7096(4) 0.0190(17) Uani 1 d .
C22 C 0.2313(6) 0.7116(6) 0.7043(5) 0.0261(19) Uani 1 d .
C23 C 0.2223(6) 0.6919(7) 0.7576(5) 0.035(2) Uani 1 d .
H23 H 0.2622 0.7202 0.7996 0.042 Uiso 1 calc R
C24 C 0.1537(7) 0.6299(7) 0.7471(5) 0.043(3) Uani 1 d .
H24 H 0.1487 0.6168 0.7825 0.052 Uiso 1 calc R
C25 C 0.0927(6) 0.5871(7) 0.6862(5) 0.039(3) Uani 1 d .
H25 H 0.047 0.5462 0.6806 0.047 Uiso 1 calc R
C26 C 0.1004(6) 0.6060(6) 0.6331(5) 0.033(2) Uani 1 d .
H26 H 0.0596 0.577 0.5917 0.039 Uiso 1 calc R
C27 C 0.1688(5) 0.6682(5) 0.6410(4) 0.0222(18) Uani 1 d .
C28 C 0.3818(5) 0.7795(6) 0.7407(4) 0.0238(18) Uani 1 d .
C29 C 0.5344(5) 0.7836(6) 0.7514(4) 0.0239(19) Uani 1 d .
C30 C 0.5061(5) 0.7240(6) 0.7682(4) 0.027(2) Uani 1 d .
C31 C 0.6106(5) 0.8036(5) 0.7344(5) 0.0234(18) Uani 1 d .
C32 C 0.6019(6) 0.7976(6) 0.6700(5) 0.027(2) Uani 1 d .
H32 H 0.5494 0.7799 0.6385 0.033 Uiso 1 calc R
C33 C 0.6707(6) 0.8177(6) 0.6529(5) 0.028(2) Uani 1 d .
H33 H 0.6642 0.8137 0.61 0.033 Uiso 1 calc R
C34 C 0.6898(6) 0.8308(6) 0.7802(5) 0.026(2) Uani 1 d .
H34 H 0.698 0.8374 0.8239 0.031 Uiso 1 calc R
C35 C 0.7570(6) 0.8480(6) 0.7596(5) 0.0254(18) Uani 1 d .
H35 H 0.8102 0.8634 0.7896 0.03 Uiso 1 calc R
C36 C 0.5394(6) 0.6576(6) 0.7744(4) 0.0246(19) Uani 1 d .
C37 C 0.4924(6) 0.5771(6) 0.7402(5) 0.031(2) Uani 1 d .
H37 H 0.4391 0.564 0.7112 0.037 Uiso 1 calc R
C38 C 0.5229(6) 0.5144(6) 0.7481(5) 0.032(2) Uani 1 d .
H38 H 0.4889 0.4607 0.7254 0.038 Uiso 1 calc R
C39 C 0.6215(6) 0.6733(6) 0.8134(5) 0.032(2) Uani 1 d .
H39 H 0.6573 0.7262 0.8362 0.038 Uiso 1 calc R
C40 C 0.6479(6) 0.6080(6) 0.8174(5) 0.030(2) Uani 1 d .
H40 H 0.7027 0.6186 0.8424 0.037 Uiso 1 calc R
C41 C -0.0555(6) 0.1151(6) 0.2742(5) 0.029(2) Uani 1 d .
C42 C -0.1388(6) 0.0994(7) 0.2688(5) 0.037(2) Uani 1 d .
H42 H -0.1542 0.0911 0.3028 0.044 Uiso 1 calc R
C43 C -0.1980(6) 0.0961(7) 0.2152(5) 0.040(3) Uani 1 d .
H43 H -0.2531 0.084 0.2126 0.048 Uiso 1 calc R
C44 C -0.1759(8) 0.1107(8) 0.1646(6) 0.048(3) Uani 1 d .
H44 H -0.2167 0.1073 0.1277 0.058 Uiso 1 calc R
C45 C -0.0939(7) 0.1303(8) 0.1682(6) 0.047(3) Uani 1 d .
H45 H -0.0783 0.1426 0.1355 0.056 Uiso 1 calc R
C46 C -0.0351(6) 0.1306(7) 0.2238(5) 0.036(2) Uani 1 d .
H46 H 0.02 0.1417 0.2265 0.044 Uiso 1 calc R
C47 C 0.0313(6) 0.1895(6) 0.4190(5) 0.028(2) Uani 1 d .
C48 C 0.0769(7) 0.1898(7) 0.4793(5) 0.041(3) Uani 1 d .
H48 H 0.1012 0.1491 0.4791 0.05 Uiso 1 calc R
C49 C 0.0865(9) 0.2495(8) 0.5394(6) 0.053(3) Uani 1 d .
H49 H 0.1139 0.2463 0.5788 0.064 Uiso 1 calc R
C50 C 0.0562(7) 0.3122(6) 0.5407(5) 0.038(2) Uani 1 d .
H50 H 0.0632 0.3524 0.5811 0.045 Uiso 1 calc R
C51 C 0.0140(6) 0.3166(7) 0.4810(6) 0.044(3) Uani 1 d .
H51 H -0.0047 0.361 0.482 0.052 Uiso 1 calc R
C52 C -0.0001(6) 0.2540(7) 0.4198(5) 0.035(2) Uani 1 d .
H52 H -0.0299 0.2556 0.3804 0.042 Uiso 1 calc R
C53 C -0.0345(6) 0.0187(6) 0.3474(5) 0.029(2) Uani 1 d .
C54 C -0.0520(7) 0.0090(7) 0.4028(6) 0.039(3) Uani 1 d .
H54 H -0.0382 0.0503 0.4442 0.047 Uiso 1 calc R
C55 C -0.0942(7) -0.0747(7) 0.3838(7) 0.046(3) Uani 1 d .
H55 H -0.1127 -0.0974 0.4108 0.056 Uiso 1 calc R
C56 C -0.1031(7) -0.1169(7) 0.3179(7) 0.047(3) Uani 1 d .
H56 H -0.1272 -0.1727 0.294 0.056 Uiso 1 calc R
C57 C -0.0696(7) -0.0608(7) 0.2934(6) 0.043(3) Uani 1 d .
H57 H -0.07 -0.0728 0.2503 0.051 Uiso 1 calc R
C58 C 0.0773(6) -0.0690(6) 0.2102(5) 0.033(2) Uani 1 d .
C59 C 0.0333(8) -0.0357(8) 0.1718(6) 0.048(3) Uani 1 d .
H59 H 0.0385 0.0193 0.1899 0.058 Uiso 1 calc R
C60 C -0.0183(9) -0.0827(9) 0.1072(6) 0.065(4) Uani 1 d .
H60 H -0.0461 -0.0587 0.0821 0.077 Uiso 1 calc R
C61 C -0.0285(10) -0.1613(10) 0.0809(8) 0.073(4) Uani 1 d .
H61 H -0.0645 -0.1922 0.0377 0.088 Uiso 1 calc R
C62 C 0.0130(10) -0.1981(8) 0.1158(8) 0.076(5) Uani 1 d .
H62 H 0.0048 -0.2537 0.0965 0.092 Uiso 1 calc R
C63 C 0.0688(8) -0.1515(7) 0.1815(7) 0.053(3) Uani 1 d .
H63 H 0.0992 -0.1755 0.2049 0.064 Uiso 1 calc R
C64 C 0.2483(6) -0.0122(6) 0.2953(5) 0.030(2) Uani 1 d .
C65 C 0.3060(6) -0.0014(7) 0.3544(6) 0.042(3) Uani 1 d .
H65 H 0.2909 0.005 0.3916 0.05 Uiso 1 calc R
C66 C 0.3880(7) -0.0002(7) 0.3579(6) 0.043(3) Uani 1 d .
H66 H 0.426 0.0048 0.3969 0.052 Uiso 1 calc R
C67 C 0.4112(6) -0.0063(6) 0.3034(6) 0.039(3) Uani 1 d .
H67 H 0.4655 -0.0036 0.3059 0.047 Uiso 1 calc R
C68 C 0.3528(7) -0.0168(7) 0.2446(6) 0.039(3) Uani 1 d .
H68 H 0.3688 -0.0212 0.208 0.047 Uiso 1 calc R
C69 C 0.2730(7) -0.0206(6) 0.2392(6) 0.035(2) Uani 1 d .
H69 H 0.235 -0.0286 0.1991 0.041 Uiso 1 calc R
C70 C 0.1251(6) -0.0490(7) 0.3496(6) 0.035(2) Uani 1 d .
C71 C 0.0843(7) -0.1336(7) 0.3365(7) 0.048(3) Uani 1 d .
H71 H 0.0644 -0.1776 0.2958 0.057 Uiso 1 calc R
C72 C 0.0808(8) -0.1358(10) 0.3986(8) 0.063(4) Uani 1 d .
H72 H 0.0591 -0.1819 0.4054 0.076 Uiso 1 calc R
C73 C 0.1169(8) -0.0537(10) 0.4484(7) 0.059(4) Uani 1 d .
H73 H 0.1209 -0.0379 0.4925 0.071 Uiso 1 calc R
C74 C 0.1454(6) -0.0012(8) 0.4187(6) 0.043(3) Uani 1 d .
H74 H 0.1725 0.0544 0.4404 0.051 Uiso 1 calc R
C75 C 0.3090(7) 0.7353(6) 0.2735(5) 0.032(2) Uani 1 d .
C76 C 0.2271(7) 0.7137(7) 0.2722(6) 0.039(2) Uani 1 d .
H76 H 0.1846 0.6773 0.2334 0.047 Uiso 1 calc R
C77 C 0.2106(8) 0.7477(7) 0.3299(6) 0.044(3) Uani 1 d .
H77 H 0.1567 0.7325 0.3298 0.053 Uiso 1 calc R
C78 C 0.2717(8) 0.8027(7) 0.3868(6) 0.047(3) Uani 1 d .
H78 H 0.2591 0.8262 0.4245 0.057 Uiso 1 calc R
C79 C 0.3517(9) 0.8236(7) 0.3883(6) 0.051(3) Uani 1 d .
H79 H 0.3936 0.8604 0.4273 0.061 Uiso 1 calc R
C80 C 0.3707(8) 0.7896(7) 0.3314(5) 0.044(3) Uani 1 d .
H80 H 0.4251 0.8037 0.3327 0.052 Uiso 1 calc R
C81 C 0.2472(8) 0.6698(7) 0.1319(6) 0.044(3) Uani 1 d .
C82 C 0.1991(8) 0.5903(9) 0.0880(6) 0.055(3) Uani 1 d .
H82 H 0.2137 0.5464 0.094 0.067 Uiso 1 calc R
C83 C 0.1301(11) 0.5770(13) 0.0359(9) 0.093(6) Uani 1 d .
H83 H 0.096 0.524 0.0098 0.111 Uiso 1 calc R
C84 C 0.1104(11) 0.6379(13) 0.0215(9) 0.091(6) Uani 1 d .
H84 H 0.0664 0.6268 -0.0163 0.109 Uiso 1 calc R
C85 C 0.1556(10) 0.7163(13) 0.0630(10) 0.092(6) Uani 1 d .
H85 H 0.1412 0.7585 0.0536 0.11 Uiso 1 calc R
C86 C 0.2244(9) 0.7349(10) 0.1203(8) 0.061(4) Uani 1 d .
H86 H 0.2534 0.7885 0.1493 0.073 Uiso 1 calc R
C87 C 0.4242(7) 0.7608(6) 0.2076(5) 0.039(3) Uani 1 d .
C88 C 0.5072(7) 0.7580(7) 0.2375(5) 0.042(3) Uani 1 d .
H88 H 0.5209 0.7218 0.256 0.05 Uiso 1 calc R
C89 C 0.5637(8) 0.8241(7) 0.2322(6) 0.051(3) Uani 1 d .
H89 H 0.6211 0.8376 0.2471 0.061 Uiso 1 calc R
C90 C 0.5172(9) 0.8646(7) 0.2008(6) 0.052(3) Uani 1 d .
H90 H 0.539 0.9087 0.1916 0.062 Uiso 1 calc R
C91 C 0.4301(8) 0.8258(6) 0.1853(6) 0.045(3) Uani 1 d .
H91 H 0.3863 0.8403 0.1647 0.054 Uiso 1 calc R
C92 C 0.4970(6) 0.5029(7) 0.1239(5) 0.033(2) Uani 1 d .
C93 C 0.4884(7) 0.4224(7) 0.0922(5) 0.039(2) Uani 1 d .
H93 H 0.4377 0.388 0.0604 0.046 Uiso 1 calc R
C94 C 0.5527(8) 0.3904(8) 0.1060(6) 0.048(3) Uani 1 d .
H94 H 0.5451 0.3351 0.0853 0.058 Uiso 1 calc R
C95 C 0.6294(8) 0.4436(10) 0.1519(7) 0.059(4) Uani 1 d .
H95 H 0.674 0.4238 0.1603 0.071 Uiso 1 calc R
C96 C 0.6399(7) 0.5238(8) 0.1846(6) 0.045(3) Uani 1 d .
H96 H 0.6912 0.5583 0.2153 0.055 Uiso 1 calc R
C97 C 0.5733(7) 0.5542(7) 0.1721(5) 0.039(2) Uani 1 d .
H97 H 0.5797 0.6085 0.1958 0.047 Uiso 1 calc R
C98 C 0.3278(7) 0.4677(6) 0.0378(5) 0.031(2) Uani 1 d .
C99 C 0.2598(7) 0.4214(7) 0.0424(5) 0.040(3) Uani 1 d .
H99 H 0.2568 0.4292 0.0841 0.048 Uiso 1 calc R
C100 C 0.1938(8) 0.3620(8) -0.0142(6) 0.056(3) Uani 1 d .
H100 H 0.1479 0.3312 -0.0101 0.067 Uiso 1 calc R
C101 C 0.1999(8) 0.3513(8) -0.0760(6) 0.052(3) Uani 1 d .
H101 H 0.1584 0.3113 -0.1138 0.062 Uiso 1 calc R
C102 C 0.2662(8) 0.3991(7) -0.0821(5) 0.047(3) Uani 1 d .
H102 H 0.2671 0.3935 -0.124 0.057 Uiso 1 calc R
C103 C 0.3325(7) 0.4559(7) -0.0262(5) 0.039(2) Uani 1 d .
H103 H 0.3788 0.4855 -0.0307 0.047 Uiso 1 calc R
C104 C 0.4449(6) 0.6229(6) 0.0824(5) 0.031(2) Uani 1 d .
C105 C 0.5276(8) 0.6612(7) 0.0867(5) 0.041(3) Uani 1 d .
H105 H 0.5745 0.6475 0.1027 0.049 Uiso 1 calc R
C106 C 0.5255(8) 0.7232(6) 0.0626(5) 0.043(3) Uani 1 d .
H106 H 0.5707 0.7583 0.0611 0.051 Uiso 1 calc R
C107 C 0.4409(8) 0.7223(7) 0.0406(5) 0.045(3) Uani 1 d .
H107 H 0.4212 0.7559 0.0216 0.054 Uiso 1 calc R
C108 C 0.3937(7) 0.6615(6) 0.0531(5) 0.037(2) Uani 1 d .
H108 H 0.3367 0.6483 0.0436 0.044 Uiso 1 calc R
C109 C 0.0456(12) 0.3112(9) 0.1225(8) 0.086(6) Uani 1 d .
C110 C 0.9504(16) 0.5703(16) 0.2013(14) 0.129(9) Uani 1 d .
C111 C 0.1954(16) 0.954(2) 0.0369(11) 0.175(15) Uani 1 d .
C112 C 0.3632(8) 0.0895(9) 0.5627(7) 0.056(3) Uani 1 d .
C113 C 0.5896(9) 0.1791(10) 0.4441(6) 0.061(4) Uani 1 d .
C114 C 0.2488(9) 0.4833(9) 0.6537(7) 0.062(4) Uani 1 d .
C115 C 0.2528(14) 0.7265(16) -0.051(2) 0.177(15) Uani 1 d .
C116 C 0.7191(15) 0.7258(12) 0.3169(17) 0.158(12) Uani 1 d .
C117 C 0.4331(10) 0.4445(16) 0.3770(10) 0.127(10) Uani 1 d .
C118 C 0.4556(12) 0.6182(16) 0.5790(14) 0.126(9) Uani 1 d .
C119 C 0.561(2) 0.019(2) 0.0984(12) 0.175(14) Uani 1 d .
C120 C 0.5003(14) 0.3916(17) 0.5337(13) 0.132(9) Uani 1 d .
N1 N 0.1610(5) 0.2543(5) 0.3610(4) 0.0247(16) Uani 1 d .
N2 N 0.7472(5) 0.8430(4) 0.6977(4) 0.0229(16) Uani 1 d .
N3 N 0.3109(5) 0.5688(4) 0.2728(4) 0.0232(16) Uani 1 d .
N4 N 0.5995(5) 0.5309(5) 0.7874(4) 0.0279(17) Uani 1 d .
O1 O 0.0903(5) 0.1980(6) 0.1504(4) 0.056(2) Uani 1 d .
O2 O 0.1826(5) 0.3355(6) 0.2056(4) 0.058(2) Uani 1 d .
O3 O 0.1596(6) 0.2631(8) 0.0913(5) 0.087(4) Uani 1 d .
O4 O 0.9892(10) 0.6627(15) 0.3144(7) 0.178(9) Uani 1 d .
O5 O 0.8544(12) 0.568(2) 0.2487(17) 0.294(19) Uani 1 d .
O6 O 0.905(2) 0.6911(9) 0.2303(7) 0.273(19) Uani 1 d .
O7A O 0.2859(10) 0.8894(8) 0.0831(6) 0.070(3) Uani 0.729(15) d P
O7B O 0.3173(15) 0.8929(12) 0.0286(9) 0.070(3) Uani 0.489(17) d P
O8 O 0.3434(10) 1.0327(9) 0.1083(8) 0.140(7) Uani 1 d .
O9 O 0.3135(9) 0.9354(7) -0.0029(5) 0.070(3) Uani 0.782(16) d P
O10 O 0.4244(7) 0.2425(6) 0.6048(5) 0.072(3) Uani 1 d .
O11 O 0.4388(8) 0.1536(8) 0.5050(7) 0.098(4) Uani 1 d .
O12 O 0.3078(6) 0.1743(6) 0.5022(6) 0.076(3) Uani 1 d .
O13 O 0.5562(6) 0.2400(7) 0.4704(5) 0.069(3) Uani 1 d .
O14 O 0.2983(7) 0.4475(7) 0.6194(5) 0.075(3) Uani 1 d .
O15 O 0.3197(8) 0.7783(8) -0.0717(5) 0.088(4) Uani 1 d .
O16 O 0.6595(9) 0.6683(8) 0.3313(6) 0.099(4) Uani 1 d .
O17 O 0.3521(9) 0.4053(8) 0.3544(8) 0.109(5) Uani 1 d .
O18 O 0.3776(10) 0.6102(11) 0.5792(9) 0.135(6) Uani 1 d .
O19 O 0.5931(12) -0.0157(11) 0.1334(7) 0.171(9) Uani 1 d .
O20 O 0.4307(16) 0.3816(17) 0.5306(14) 0.217(11) Uani 1 d .
F1 F 0.0098(7) 0.3275(8) 0.1692(7) 0.122(4) Uani 1 d .
F2 F -0.0167(6) 0.2573(7) 0.0663(6) 0.113(4) Uani 1 d .
F3 F 0.0700(8) 0.3806(7) 0.1153(7) 0.139(6) Uani 1 d .
F4 F 0.9723(11) 0.5136(10) 0.2163(11) 0.186(8) Uani 1 d .
F5 F 0.8927(12) 0.5324(9) 0.1380(7) 0.190(9) Uani 1 d .
F6 F 1.0179(15) 0.605(2) 0.1908(13) 0.35(2) Uani 1 d .
F7 F 0.1398(10) 0.8858(11) -0.0078(8) 0.184(8) Uani 1 d .
F8 F 0.1731(9) 0.9880(13) 0.0894(6) 0.184(8) Uani 1 d .
F9 F 0.1842(11) 1.0105(11) 0.0076(8) 0.173(7) Uani 1 d .
F10 F 0.3059(7) 0.0943(6) 0.5948(5) 0.092(3) Uani 1 d .
F11 F 0.4274(6) 0.0837(6) 0.6043(5) 0.089(3) Uani 1 d .
F12 F 0.3288(5) 0.0185(5) 0.5114(4) 0.069(2) Uani 1 d .
P1 P 0.01943(14) 0.10892(15) 0.34203(12) 0.0239(5) Uani 1 d .
P2 P 0.14610(15) -0.00548(15) 0.29382(12) 0.0257(5) Uani 1 d .
P3 P 0.33514(17) 0.68639(16) 0.20135(13) 0.0304(6) Uani 1 d .
P4 P 0.41100(16) 0.54527(15) 0.11031(12) 0.0265(5) Uani 1 d .
Fe1 Fe 0.02021(9) -0.05853(10) 0.37215(8) 0.0361(4) Uani 1 d .
Fe2 Fe 0.47966(10) 0.74199(9) 0.14000(7) 0.0359(4) Uani 1 d .
Pd1 Pd 0.14562(4) 0.12798(4) 0.32566(3) 0.01996(16) Uani 1 d .
Pd2 Pd 0.36432(4) 0.56828(4) 0.19978(3) 0.02311(17) Uani 1 d .
S1 S 0.13149(14) 0.52989(13) 0.50208(11) 0.0247(5) Uani 1 d .
S2 S 0.18730(15) 0.66059(14) 0.46063(11) 0.0265(5) Uani 1 d .
S3 S 0.47059(14) 0.84513(14) 0.74070(12) 0.0266(5) Uani 1 d .
S4 S 0.40781(14) 0.71320(15) 0.77834(12) 0.0285(5) Uani 1 d .
S5 S 0.12877(18) 0.2726(2) 0.14487(14) 0.0458(7) Uani 1 d .
S6 S 0.9274(3) 0.6409(4) 0.2565(2) 0.0957(15) Uani 1 d .
S7 S 0.2980(4) 0.9501(4) 0.0594(2) 0.0971(16) Uani 1 d .
S8 S 0.3860(2) 0.1751(2) 0.54154(17) 0.0572(8) Uani 1 d .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Pd Pd -0.9988 1.0072 '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'
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
C14 C1 S1 124.0(7) . .
C14 C1 S2 124.6(7) . .
S1 C1 S2 111.4(5) . .
C3 C2 C4 129.7(8) . .
C3 C2 S1 116.1(7) . .
C4 C2 S1 114.2(6) . .
C2 C3 C9 128.6(9) . .
C2 C3 S2 117.1(7) . .
C9 C3 S2 114.2(7) . .
C5 C4 C7 117.3(9) . .
C5 C4 C2 121.9(8) . .
C7 C4 C2 120.7(8) . .
C4 C5 C6 120.6(9) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
N1 C6 C5 121.6(9) . .
N1 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C4 C7 C8 119.6(9) . .
C4 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
N1 C8 C7 122.3(9) . .
N1 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C12 C9 C10 116.9(8) . .
C12 C9 C3 119.0(8) . .
C10 C9 C3 124.0(8) . .
C11 C10 C9 119.7(8) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
N3 C11 C10 123.5(8) . .
N3 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C13 C12 C9 119.2(9) . .
C13 C12 H12 120.4 . .
C9 C12 H12 120.4 . .
N3 C13 C12 123.3(9) . .
N3 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C1 C14 C27 122.5(8) . .
C1 C14 C15 122.2(8) . .
C27 C14 C15 114.9(8) . .
C16 C15 C20 119.4(8) . .
C16 C15 C14 124.0(8) . .
C20 C15 C14 116.6(8) . .
C17 C16 C15 119.5(9) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C18 C17 C16 121.5(9) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 120.1(9) . .
C17 C18 H18 120 . .
C19 C18 H18 120 . .
C18 C19 C20 119.6(9) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C15 120.0(8) . .
C19 C20 C21 123.3(8) . .
C15 C20 C21 116.7(8) . .
C28 C21 C22 122.1(8) . .
C28 C21 C20 122.1(8) . .
C22 C21 C20 115.1(7) . .
C23 C22 C27 119.0(9) . .
C23 C22 C21 123.9(9) . .
C27 C22 C21 117.1(8) . .
C24 C23 C22 119.5(10) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 122.3(10) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C26 118.9(9) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 121.2(9) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 119.0(8) . .
C26 C27 C14 124.2(8) . .
C22 C27 C14 116.7(8) . .
C21 C28 S4 123.6(7) . .
C21 C28 S3 124.5(7) . .
S4 C28 S3 111.5(5) . .
C30 C29 C31 129.2(8) . .
C30 C29 S3 116.7(7) . .
C31 C29 S3 113.9(6) . .
C29 C30 C36 130.1(9) . .
C29 C30 S4 117.0(7) . .
C36 C30 S4 112.6(7) . .
C34 C31 C32 118.2(8) . .
C34 C31 C29 122.9(8) . .
C32 C31 C29 118.8(8) . .
C33 C32 C31 120.5(9) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
N2 C33 C32 120.5(9) . .
N2 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C31 C34 C35 118.8(8) . .
C31 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
N2 C35 C34 121.9(9) . .
N2 C35 H35 119 . .
C34 C35 H35 119 . .
C37 C36 C39 116.4(9) . .
C37 C36 C30 121.7(8) . .
C39 C36 C30 121.8(9) . .
C36 C37 C38 121.7(9) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
N4 C38 C37 120.7(9) . .
N4 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C40 C39 C36 118.5(10) . .
C40 C39 H39 120.8 . .
C36 C39 H39 120.8 . .
N4 C40 C39 123.9(9) . .
N4 C40 H40 118 . .
C39 C40 H40 118 . .
C46 C41 C42 116.7(9) . .
C46 C41 P1 122.4(7) . .
C42 C41 P1 120.7(8) . .
C43 C42 C41 122.2(10) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 119.8(10) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C45 C44 C43 121.0(10) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C46 116.9(11) . .
C44 C45 H45 121.6 . .
C46 C45 H45 121.6 . .
C41 C46 C45 123.2(10) . .
C41 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C52 C47 C48 118.6(10) . .
C52 C47 P1 121.7(8) . .
C48 C47 P1 119.5(8) . .
C49 C48 C47 121.6(11) . .
C49 C48 H48 119.2 . .
C47 C48 H48 119.2 . .
C50 C49 C48 120.1(11) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C49 C50 C51 120.0(10) . .
C49 C50 H50 120 . .
C51 C50 H50 120 . .
C50 C51 C52 120.2(11) . .
C50 C51 H51 119.9 . .
C52 C51 H51 119.9 . .
C47 C52 C51 119.2(10) . .
C47 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C54 C53 C57 106.5(9) . .
C54 C53 P1 128.8(8) . .
C57 C53 P1 124.7(8) . .
C54 C53 Fe1 70.4(6) . .
C57 C53 Fe1 70.6(6) . .
P1 C53 Fe1 123.9(5) . .
C55 C54 C53 108.3(10) . .
C55 C54 Fe1 71.0(7) . .
C53 C54 Fe1 68.3(6) . .
C55 C54 H54 125.8 . .
C53 C54 H54 125.8 . .
Fe1 C54 H54 126.5 . .
C56 C55 C54 108.4(10) . .
C56 C55 Fe1 69.6(7) . .
C54 C55 Fe1 68.4(6) . .
C56 C55 H55 125.8 . .
C54 C55 H55 125.8 . .
Fe1 C55 H55 127.8 . .
C55 C56 C57 108.8(10) . .
C55 C56 Fe1 70.8(7) . .
C57 C56 Fe1 69.6(6) . .
C55 C56 H56 125.6 . .
C57 C56 H56 125.6 . .
Fe1 C56 H56 125.6 . .
C56 C57 C53 107.8(10) . .
C56 C57 Fe1 70.0(7) . .
C53 C57 Fe1 67.5(6) . .
C56 C57 H57 126.1 . .
C53 C57 H57 126.1 . .
Fe1 C57 H57 127.9 . .
C59 C58 C63 118.0(11) . .
C59 C58 P2 120.3(8) . .
C63 C58 P2 121.7(9) . .
C60 C59 C58 121.4(12) . .
C60 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
C61 C60 C59 120.5(15) . .
C61 C60 H60 119.7 . .
C59 C60 H60 119.7 . .
C60 C61 C62 121.2(14) . .
C60 C61 H61 119.4 . .
C62 C61 H61 119.4 . .
C61 C62 C63 119.9(13) . .
C61 C62 H62 120 . .
C63 C62 H62 120 . .
C58 C63 C62 118.8(13) . .
C58 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C65 C64 C69 119.1(9) . .
C65 C64 P2 119.2(8) . .
C69 C64 P2 121.5(8) . .
C64 C65 C66 120.1(10) . .
C64 C65 H65 120 . .
C66 C65 H65 120 . .
C67 C66 C65 119.9(10) . .
C67 C66 H66 120 . .
C65 C66 H66 120 . .
C66 C67 C68 119.4(9) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C69 C68 C67 122.0(10) . .
C69 C68 H68 119 . .
C67 C68 H68 119 . .
C68 C69 C64 119.5(10) . .
C68 C69 H69 120.3 . .
C64 C69 H69 120.3 . .
C74 C70 C71 108.1(10) . .
C74 C70 P2 122.5(8) . .
C71 C70 P2 129.4(9) . .
C74 C70 Fe1 70.6(6) . .
C71 C70 Fe1 69.6(6) . .
P2 C70 Fe1 123.9(6) . .
C72 C71 C70 107.0(12) . .
C72 C71 Fe1 70.9(7) . .
C70 C71 Fe1 68.2(6) . .
C72 C71 H71 126.5 . .
C70 C71 H71 126.5 . .
Fe1 C71 H71 125.9 . .
C73 C72 C71 108.0(11) . .
C73 C72 Fe1 69.0(7) . .
C71 C72 Fe1 68.2(6) . .
C73 C72 H72 126 . .
C71 C72 H72 126 . .
Fe1 C72 H72 128.4 . .
C74 C73 C72 108.8(11) . .
C74 C73 Fe1 69.6(6) . .
C72 C73 Fe1 70.3(7) . .
C74 C73 H73 125.6 . .
C72 C73 H73 125.6 . .
Fe1 C73 H73 126.1 . .
C73 C74 C70 108.2(12) . .
C73 C74 Fe1 70.0(7) . .
C70 C74 Fe1 68.2(6) . .
C73 C74 H74 125.9 . .
C70 C74 H74 125.9 . .
Fe1 C74 H74 127.5 . .
C80 C75 C76 119.4(10) . .
C80 C75 P3 119.9(8) . .
C76 C75 P3 120.5(8) . .
C77 C76 C75 118.8(11) . .
C77 C76 H76 120.6 . .
C75 C76 H76 120.6 . .
C78 C77 C76 121.4(12) . .
C78 C77 H77 119.3 . .
C76 C77 H77 119.3 . .
C77 C78 C79 119.9(11) . .
C77 C78 H78 120 . .
C79 C78 H78 120 . .
C78 C79 C80 120.2(12) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
C75 C80 C79 120.2(12) . .
C75 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C82 C81 C86 118.4(12) . .
C82 C81 P3 119.6(9) . .
C86 C81 P3 121.9(11) . .
C83 C82 C81 120.0(14) . .
C83 C82 H82 120 . .
C81 C82 H82 120 . .
C84 C83 C82 122.5(18) . .
C84 C83 H83 118.8 . .
C82 C83 H83 118.8 . .
C83 C84 C85 119.1(16) . .
C83 C84 H84 120.4 . .
C85 C84 H84 120.4 . .
C84 C85 C86 121.5(15) . .
C84 C85 H85 119.2 . .
C86 C85 H85 119.2 . .
C81 C86 C85 118.2(16) . .
C81 C86 H86 120.9 . .
C85 C86 H86 120.9 . .
C91 C87 C88 109.7(10) . .
C91 C87 P3 130.6(10) . .
C88 C87 P3 119.7(8) . .
C91 C87 Fe2 70.6(6) . .
C88 C87 Fe2 71.0(6) . .
P3 C87 Fe2 122.9(6) . .
C89 C88 C87 105.2(10) . .
C89 C88 Fe2 70.3(6) . .
C87 C88 Fe2 66.7(6) . .
C89 C88 H88 127.4 . .
C87 C88 H88 127.4 . .
Fe2 C88 H88 127.2 . .
C90 C89 C88 109.3(12) . .
C90 C89 Fe2 69.7(7) . .
C88 C89 Fe2 68.4(6) . .
C90 C89 H89 125.3 . .
C88 C89 H89 125.3 . .
Fe2 C89 H89 128.2 . .
C89 C90 C91 108.6(10) . .
C89 C90 Fe2 70.2(7) . .
C91 C90 Fe2 67.8(6) . .
C89 C90 H90 125.7 . .
C91 C90 H90 125.7 . .
Fe2 C90 H90 127.8 . .
C87 C91 C90 107.2(12) . .
C87 C91 Fe2 67.8(6) . .
C90 C91 Fe2 70.9(7) . .
C87 C91 H91 126.4 . .
C90 C91 H91 126.4 . .
Fe2 C91 H91 126.4 . .
C93 C92 C97 118.6(10) . .
C93 C92 P4 122.9(8) . .
C97 C92 P4 118.3(8) . .
C92 C93 C94 122.2(12) . .
C92 C93 H93 118.9 . .
C94 C93 H93 118.9 . .
C93 C94 C95 118.1(12) . .
C93 C94 H94 121 . .
C95 C94 H94 121 . .
C96 C95 C94 121.1(12) . .
C96 C95 H95 119.4 . .
C94 C95 H95 119.4 . .
C95 C96 C97 119.9(12) . .
C95 C96 H96 120 . .
C97 C96 H96 120 . .
C96 C97 C92 119.9(11) . .
C96 C97 H97 120 . .
C92 C97 H97 120 . .
C99 C98 C103 118.9(10) . .
C99 C98 P4 122.1(7) . .
C103 C98 P4 119.0(8) . .
C98 C99 C100 122.3(10) . .
C98 C99 H99 118.9 . .
C100 C99 H99 118.9 . .
C101 C100 C99 117.8(11) . .
C101 C100 H100 121.1 . .
C99 C100 H100 121.1 . .
C102 C101 C100 121.0(11) . .
C102 C101 H101 119.5 . .
C100 C101 H101 119.5 . .
C101 C102 C103 121.0(10) . .
C101 C102 H102 119.5 . .
C103 C102 H102 119.5 . .
C102 C103 C98 118.9(10) . .
C102 C103 H103 120.6 . .
C98 C103 H103 120.6 . .
C108 C104 C105 105.9(9) . .
C108 C104 P4 125.4(8) . .
C105 C104 P4 128.7(8) . .
C108 C104 Fe2 69.6(6) . .
C105 C104 Fe2 70.8(6) . .
P4 C104 Fe2 122.4(5) . .
C106 C105 C104 108.6(11) . .
C106 C105 Fe2 70.8(6) . .
C104 C105 Fe2 67.6(6) . .
C106 C105 H105 125.7 . .
C104 C105 H105 125.7 . .
Fe2 C105 H105 127.5 . .
C105 C106 C107 107.8(10) . .
C105 C106 Fe2 69.2(6) . .
C107 C106 Fe2 69.7(6) . .
C105 C106 H106 126.1 . .
C107 C106 H106 126.1 . .
Fe2 C106 H106 126.6 . .
C108 C107 C106 107.2(9) . .
C108 C107 Fe2 67.7(6) . .
C106 C107 Fe2 69.7(6) . .
C108 C107 H107 126.4 . .
C106 C107 H107 126.4 . .
Fe2 C107 H107 127.7 . .
C107 C108 C104 110.4(10) . .
C107 C108 Fe2 72.3(6) . .
C104 C108 Fe2 69.2(6) . .
C107 C108 H108 124.8 . .
C104 C108 H108 124.8 . .
Fe2 C108 H108 125.3 . .
F3 C109 F1 106.0(16) . .
F3 C109 F2 108.5(12) . .
F1 C109 F2 104.8(17) . .
F3 C109 S5 112.5(14) . .
F1 C109 S5 111.7(10) . .
F2 C109 S5 112.9(12) . .
F4 C110 F6 100(3) . .
F4 C110 F5 106(2) . .
F6 C110 F5 102(3) . .
F4 C110 S6 119(2) . .
F6 C110 S6 110(2) . .
F5 C110 S6 116.1(17) . .
F7 C111 F8 113(2) . .
F7 C111 F9 102.4(18) . .
F8 C111 F9 97(3) . .
F7 C111 S7 115(3) . .
F8 C111 S7 113.3(14) . .
F9 C111 S7 113.4(17) . .
F11 C112 F12 107.7(12) . .
F11 C112 F10 104.7(11) . .
F12 C112 F10 104.3(11) . .
F11 C112 S8 114.3(9) . .
F12 C112 S8 114.5(9) . .
F10 C112 S8 110.4(10) . .
C8 N1 C6 118.3(8) . .
C8 N1 Pd1 121.0(6) . .
C6 N1 Pd1 120.7(6) . .
C33 N2 C35 120.0(8) . .
C33 N2 Pd1 122.5(6) . 2_666
C35 N2 Pd1 117.5(6) . 2_666
C13 N3 C11 117.3(8) . .
C13 N3 Pd2 124.0(6) . .
C11 N3 Pd2 118.7(6) . .
C38 N4 C40 118.6(8) . .
C38 N4 Pd2 117.1(7) . 2_666
C40 N4 Pd2 124.3(6) . 2_666
S7 O7A O7B 50.0(9) . .
O9 O7B S7 73.6(14) . .
O9 O7B O7A 132(2) . .
S7 O7B O7A 60.4(11) . .
O7B O9 S7 53.2(11) . .
C53 P1 C41 102.6(4) . .
C53 P1 C47 103.7(4) . .
C41 P1 C47 109.3(4) . .
C53 P1 Pd1 123.6(3) . .
C41 P1 Pd1 108.6(3) . .
C47 P1 Pd1 108.5(3) . .
C70 P2 C58 110.6(5) . .
C70 P2 C64 103.6(5) . .
C58 P2 C64 105.7(5) . .
C70 P2 Pd1 112.8(4) . .
C58 P2 Pd1 112.7(4) . .
C64 P2 Pd1 110.9(3) . .
C87 P3 C81 110.7(5) . .
C87 P3 C75 104.6(5) . .
C81 P3 C75 104.6(5) . .
C87 P3 Pd2 111.1(4) . .
C81 P3 Pd2 113.3(4) . .
C75 P3 Pd2 112.1(3) . .
C104 P4 C98 103.6(4) . .
C104 P4 C92 104.8(5) . .
C98 P4 C92 106.4(5) . .
C104 P4 Pd2 123.3(3) . .
C98 P4 Pd2 107.8(3) . .
C92 P4 Pd2 109.6(3) . .
C53 Fe1 C70 109.0(4) . .
C53 Fe1 C54 41.3(4) . .
C70 Fe1 C54 141.4(4) . .
C53 Fe1 C71 138.4(4) . .
C70 Fe1 C71 42.2(4) . .
C54 Fe1 C71 175.5(5) . .
C53 Fe1 C57 41.9(4) . .
C70 Fe1 C57 106.8(5) . .
C54 Fe1 C57 68.7(5) . .
C71 Fe1 C57 108.3(5) . .
C53 Fe1 C56 69.5(4) . .
C70 Fe1 C56 134.0(5) . .
C54 Fe1 C56 68.1(5) . .
C71 Fe1 C56 107.4(5) . .
C57 Fe1 C56 40.4(4) . .
C53 Fe1 C74 109.5(5) . .
C70 Fe1 C74 41.2(4) . .
C54 Fe1 C74 114.7(5) . .
C71 Fe1 C74 69.9(5) . .
C57 Fe1 C74 135.7(4) . .
C56 Fe1 C74 175.0(5) . .
C53 Fe1 C73 137.8(6) . .
C70 Fe1 C73 69.1(5) . .
C54 Fe1 C73 113.9(5) . .
C71 Fe1 C73 69.3(6) . .
C57 Fe1 C73 175.8(5) . .
C56 Fe1 C73 143.3(5) . .
C74 Fe1 C73 40.4(5) . .
C53 Fe1 C55 69.1(4) . .
C70 Fe1 C55 173.5(5) . .
C54 Fe1 C55 40.6(4) . .
C71 Fe1 C55 135.4(5) . .
C57 Fe1 C55 67.5(5) . .
C56 Fe1 C55 39.6(5) . .
C74 Fe1 C55 145.1(5) . .
C73 Fe1 C55 116.7(5) . .
C53 Fe1 C72 178.0(5) . .
C70 Fe1 C72 69.4(4) . .
C54 Fe1 C72 139.5(5) . .
C71 Fe1 C72 41.0(5) . .
C57 Fe1 C72 139.3(6) . .
C56 Fe1 C72 112.4(6) . .
C74 Fe1 C72 68.6(6) . .
C73 Fe1 C72 40.8(6) . .
C55 Fe1 C72 112.7(5) . .
C87 Fe2 C104 110.5(4) . .
C87 Fe2 C108 107.4(5) . .
C104 Fe2 C108 41.3(4) . .
C87 Fe2 C91 41.6(4) . .
C104 Fe2 C91 139.3(5) . .
C108 Fe2 C91 109.0(5) . .
C87 Fe2 C105 143.6(4) . .
C104 Fe2 C105 41.6(4) . .
C108 Fe2 C105 68.3(5) . .
C91 Fe2 C105 174.3(5) . .
C87 Fe2 C88 42.3(5) . .
C104 Fe2 C88 109.8(4) . .
C108 Fe2 C88 136.0(4) . .
C91 Fe2 C88 70.8(5) . .
C105 Fe2 C88 114.7(5) . .
C87 Fe2 C107 133.0(5) . .
C104 Fe2 C107 69.0(4) . .
C108 Fe2 C107 40.0(4) . .
C91 Fe2 C107 106.7(5) . .
C105 Fe2 C107 67.9(5) . .
C88 Fe2 C107 174.9(5) . .
C87 Fe2 C90 69.3(4) . .
C104 Fe2 C90 179.0(5) . .
C108 Fe2 C90 139.8(5) . .
C91 Fe2 C90 41.2(5) . .
C105 Fe2 C90 138.0(5) . .
C88 Fe2 C90 69.4(5) . .
C107 Fe2 C90 111.9(5) . .
C87 Fe2 C106 173.5(5) . .
C104 Fe2 C106 69.2(4) . .
C108 Fe2 C106 67.9(5) . .
C91 Fe2 C106 134.5(5) . .
C105 Fe2 C106 40.0(4) . .
C88 Fe2 C106 144.2(5) . .
C107 Fe2 C106 40.6(5) . .
C90 Fe2 C106 111.0(4) . .
C87 Fe2 C89 69.5(5) . .
C104 Fe2 C89 138.9(5) . .
C108 Fe2 C89 176.8(5) . .
C91 Fe2 C89 69.0(6) . .
C105 Fe2 C89 113.9(5) . .
C88 Fe2 C89 41.4(4) . .
C107 Fe2 C89 142.5(5) . .
C90 Fe2 C89 40.0(5) . .
C106 Fe2 C89 115.3(5) . .
N2 Pd1 N1 85.9(3) 2_666 .
N2 Pd1 P2 89.0(2) 2_666 .
N1 Pd1 P2 172.9(2) . .
N2 Pd1 P1 170.3(2) 2_666 .
N1 Pd1 P1 87.9(2) . .
P2 Pd1 P1 97.74(9) . .
N3 Pd2 N4 86.1(3) . 2_666
N3 Pd2 P3 89.6(2) . .
N4 Pd2 P3 172.0(2) 2_666 .
N3 Pd2 P4 170.7(2) . .
N4 Pd2 P4 88.2(2) 2_666 .
P3 Pd2 P4 96.85(9) . .
C1 S1 C2 95.7(4) . .
C3 S2 C1 95.7(4) . .
C28 S3 C29 95.4(4) . .
C28 S4 C30 94.8(4) . .
O2 S5 O3 114.3(6) . .
O2 S5 O1 114.3(5) . .
O3 S5 O1 116.1(7) . .
O2 S5 C109 103.0(7) . .
O3 S5 C109 102.6(9) . .
O1 S5 C109 104.3(7) . .
O6 S6 O4 125.5(14) . .
O6 S6 O5 115.8(19) . .
O4 S6 O5 108.8(14) . .
O6 S6 C110 108.8(14) . .
O4 S6 C110 104.1(13) . .
O5 S6 C110 85.7(17) . .
O7B S7 O7A 69.6(11) . .
O7B S7 O9 53.2(10) . .
O7A S7 O9 121.3(8) . .
O7B S7 O8 135.0(14) . .
O7A S7 O8 117.0(10) . .
O9 S7 O8 112.1(9) . .
O7B S7 C111 122.0(16) . .
O7A S7 C111 98.0(12) . .
O9 S7 C111 101.5(10) . .
O8 S7 C111 101.9(14) . .
O11 S8 O12 114.0(8) . .
O11 S8 O10 116.4(8) . .
O12 S8 O10 115.0(7) . .
O11 S8 C112 100.3(7) . .
O12 S8 C112 105.2(6) . .
O10 S8 C112 103.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.356(13) .
C1 S1 1.768(9) .
C1 S2 1.772(9) .
C2 C3 1.338(13) .
C2 C4 1.482(13) .
C2 S1 1.780(9) .
C3 C9 1.486(12) .
C3 S2 1.763(10) .
C4 C5 1.384(13) .
C4 C7 1.397(13) .
C5 C6 1.391(14) .
C5 H5 0.93 .
C6 N1 1.355(12) .
C6 H6 0.93 .
C7 C8 1.399(13) .
C7 H7 0.93 .
C8 N1 1.341(12) .
C8 H8 0.93 .
C9 C12 1.397(13) .
C9 C10 1.400(13) .
C10 C11 1.358(13) .
C10 H10 0.93 .
C11 N3 1.345(12) .
C11 H11 0.93 .
C12 C13 1.383(13) .
C12 H12 0.93 .
C13 N3 1.330(12) .
C13 H13 0.93 .
C14 C27 1.479(12) .
C14 C15 1.481(12) .
C15 C16 1.387(13) .
C15 C20 1.426(12) .
C16 C17 1.386(14) .
C16 H16 0.93 .
C17 C18 1.380(14) .
C17 H17 0.93 .
C18 C19 1.391(13) .
C18 H18 0.93 .
C19 C20 1.392(12) .
C19 H19 0.93 .
C20 C21 1.483(11) .
C21 C28 1.355(12) .
C21 C22 1.472(13) .
C22 C23 1.408(13) .
C22 C27 1.420(13) .
C23 C24 1.387(15) .
C23 H23 0.93 .
C24 C25 1.373(15) .
C24 H24 0.93 .
C25 C26 1.389(14) .
C25 H25 0.93 .
C26 C27 1.406(13) .
C26 H26 0.93 .
C28 S4 1.764(9) .
C28 S3 1.766(9) .
C29 C30 1.315(13) .
C29 C31 1.494(12) .
C29 S3 1.770(9) .
C30 C36 1.479(13) .
C30 S4 1.780(9) .
C31 C34 1.387(13) .
C31 C32 1.399(13) .
C32 C33 1.378(13) .
C32 H32 0.93 .
C33 N2 1.345(12) .
C33 H33 0.93 .
C34 C35 1.391(13) .
C34 H34 0.93 .
C35 N2 1.346(12) .
C35 H35 0.93 .
C36 C37 1.377(14) .
C36 C39 1.404(13) .
C37 C38 1.401(13) .
C37 H37 0.93 .
C38 N4 1.326(13) .
C38 H38 0.93 .
C39 C40 1.385(13) .
C39 H39 0.93 .
C40 N4 1.332(13) .
C40 H40 0.93 .
C41 C46 1.379(14) .
C41 C42 1.398(13) .
C41 P1 1.809(10) .
C42 C43 1.361(15) .
C42 H42 0.93 .
C43 C44 1.392(16) .
C43 H43 0.93 .
C44 C45 1.387(17) .
C44 H44 0.93 .
C45 C46 1.415(15) .
C45 H45 0.93 .
C46 H46 0.93 .
C47 C52 1.395(14) .
C47 C48 1.400(14) .
C47 P1 1.815(10) .
C48 C49 1.387(17) .
C48 H48 0.93 .
C49 C50 1.354(17) .
C49 H49 0.93 .
C50 C51 1.409(16) .
C50 H50 0.93 .
C51 C52 1.411(15) .
C51 H51 0.93 .
C52 H52 0.93 .
C53 C54 1.425(14) .
C53 C57 1.449(15) .
C53 P1 1.787(10) .
C53 Fe1 2.006(10) .
C54 C55 1.425(16) .
C54 Fe1 2.035(10) .
C54 H54 0.93 .
C55 C56 1.396(18) .
C55 Fe1 2.069(11) .
C55 H55 0.93 .
C56 C57 1.415(16) .
C56 Fe1 2.053(11) .
C56 H56 0.93 .
C57 Fe1 2.048(12) .
C57 H57 0.93 .
C58 C59 1.387(16) .
C58 C63 1.394(15) .
C58 P2 1.807(11) .
C59 C60 1.383(16) .
C59 H59 0.93 .
C60 C61 1.32(2) .
C60 H60 0.93 .
C61 C62 1.37(2) .
C61 H61 0.93 .
C62 C63 1.42(2) .
C62 H62 0.93 .
C63 H63 0.93 .
C64 C65 1.390(15) .
C64 C69 1.423(14) .
C64 P2 1.816(10) .
C65 C66 1.416(15) .
C65 H65 0.93 .
C66 C67 1.378(16) .
C66 H66 0.93 .
C67 C68 1.393(16) .
C67 H67 0.93 .
C68 C69 1.361(15) .
C68 H68 0.93 .
C69 H69 0.93 .
C70 C74 1.437(16) .
C70 C71 1.463(15) .
C70 P2 1.775(10) .
C70 Fe1 2.024(10) .
C71 C72 1.444(19) .
C71 Fe1 2.043(11) .
C71 H71 0.93 .
C72 C73 1.44(2) .
C72 Fe1 2.079(11) .
C72 H72 0.93 .
C73 C74 1.423(17) .
C73 Fe1 2.062(11) .
C73 H73 0.93 .
C74 Fe1 2.057(11) .
C74 H74 0.93 .
C75 C80 1.374(16) .
C75 C76 1.404(15) .
C75 P3 1.815(10) .
C76 C77 1.390(15) .
C76 H76 0.93 .
C77 C78 1.361(18) .
C77 H77 0.93 .
C78 C79 1.369(18) .
C78 H78 0.93 .
C79 C80 1.397(16) .
C79 H79 0.93 .
C80 H80 0.93 .
C81 C82 1.401(18) .
C81 C86 1.410(16) .
C81 P3 1.801(12) .
C82 C83 1.377(19) .
C82 H82 0.93 .
C83 C84 1.34(3) .
C83 H83 0.93 .
C84 C85 1.36(3) .
C84 H84 0.93 .
C85 C86 1.42(2) .
C85 H85 0.93 .
C86 H86 0.93 .
C87 C91 1.431(15) .
C87 C88 1.464(17) .
C87 P3 1.796(11) .
C87 Fe2 1.995(10) .
C88 C89 1.461(16) .
C88 Fe2 2.055(10) .
C88 H88 0.93 .
C89 C90 1.422(19) .
C89 Fe2 2.081(12) .
C89 H89 0.93 .
C90 C91 1.447(18) .
C90 Fe2 2.074(11) .
C90 H90 0.93 .
C91 Fe2 2.032(12) .
C91 H91 0.93 .
C92 C93 1.369(15) .
C92 C97 1.400(15) .
C92 P4 1.836(10) .
C93 C94 1.387(16) .
C93 H93 0.93 .
C94 C95 1.397(19) .
C94 H94 0.93 .
C95 C96 1.36(2) .
C95 H95 0.93 .
C96 C97 1.398(16) .
C96 H96 0.93 .
C97 H97 0.93 .
C98 C99 1.366(14) .
C98 C103 1.426(13) .
C98 P4 1.815(11) .
C99 C100 1.419(15) .
C99 H99 0.93 .
C100 C101 1.390(17) .
C100 H100 0.93 .
C101 C102 1.375(17) .
C101 H101 0.93 .
C102 C103 1.398(16) .
C102 H102 0.93 .
C103 H103 0.93 .
C104 C108 1.418(15) .
C104 C105 1.444(15) .
C104 P4 1.791(10) .
C104 Fe2 2.010(10) .
C105 C106 1.413(15) .
C105 Fe2 2.053(11) .
C105 H105 0.93 .
C106 C107 1.439(18) .
C106 Fe2 2.075(10) .
C106 H106 0.93 .
C107 C108 1.399(16) .
C107 Fe2 2.074(10) .
C107 H107 0.93 .
C108 Fe2 2.015(11) .
C108 H108 0.93 .
C109 F3 1.332(17) .
C109 F1 1.35(2) .
C109 F2 1.358(17) .
C109 S5 1.778(18) .
C110 F4 1.29(2) .
C110 F6 1.34(3) .
C110 F5 1.38(3) .
C110 S6 1.68(3) .
C111 F7 1.31(3) .
C111 F8 1.35(3) .
C111 F9 1.43(3) .
C111 S7 1.77(3) .
C112 F11 1.323(15) .
C112 F12 1.325(15) .
C112 F10 1.386(16) .
C112 S8 1.783(14) .
C113 O13 1.399(17) .
C114 O14 1.428(18) .
C115 O15 1.63(3) .
C116 O16 1.50(3) .
C117 O17 1.34(2) .
C118 O18 1.35(2) .
C119 O19 1.27(3) .
C120 O20 1.18(3) .
N1 Pd1 2.118(8) .
N2 Pd1 2.097(7) 2_666
N3 Pd2 2.103(7) .
N4 Pd2 2.119(8) 2_666
O1 S5 1.455(9) .
O2 S5 1.412(9) .
O3 S5 1.430(10) .
O4 S6 1.354(14) .
O5 S6 1.58(3) .
O6 S6 1.317(15) .
O7A S7 1.385(13) .
O7A O7B 1.49(2) .
O7B O9 1.22(2) .
O7B S7 1.22(2) .
O8 S7 1.460(14) .
O9 S7 1.460(12) .
O10 S8 1.437(10) .
O11 S8 1.425(11) .
O12 S8 1.432(10) .
P1 Pd1 2.317(2) .
P2 Pd1 2.311(3) .
P3 Pd2 2.309(3) .
P4 Pd2 2.328(2) .
Pd1 N2 2.097(7) 2_666
Pd2 N4 2.119(8) 2_666
