#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:00:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303811 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719451.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_7719451
loop_
_publ_author_name
'Mele, Andrea'
'Arrigoni, Federica'
'Elleouet, Catherine'
'Pétillon, François Y'
'Schollhammer, Philippe'
'Zampella, Giuseppe'
_publ_section_title
;
 Use of the 2,3-bis(diphenylphosphino)-N-phenylmaleimide ligand as
 a redox [Fe₄S₄] cubane surrogate in di-iron
 complexes related to [FeFe]-hydrogenases: influence of the dithiolate
 bridge on the redox behaviour.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15188
_journal_page_last               15196
_journal_paper_doi               10.1039/d5dt01543j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
;
        2(C47 H36 Fe2 N2 O6 P2 S2), 5(C7 H8)
;
_chemical_formula_sum            'C129 H112 Fe4 N4 O12 P4 S4'
_chemical_formula_weight         2385.74
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-15T16:13:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-16 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                100.050(6)
_cell_angle_beta                 98.719(7)
_cell_angle_gamma                101.838(7)
_cell_formula_units_Z            1
_cell_length_a                   11.1980(9)
_cell_length_b                   11.2708(8)
_cell_length_c                   24.0003(17)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.394
_cell_measurement_theta_min      3.589
_cell_volume                     2863.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0032706
_diffrn_orient_matrix_UB_12      0.0562507
_diffrn_orient_matrix_UB_13      -0.0088857
_diffrn_orient_matrix_UB_21      0.0286251
_diffrn_orient_matrix_UB_22      0.0338923
_diffrn_orient_matrix_UB_23      0.0282969
_diffrn_orient_matrix_UB_31      0.0593544
_diffrn_orient_matrix_UB_32      0.0041605
_diffrn_orient_matrix_UB_33      -0.0075226
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21305
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       'flat needle // [1 0 0], (0 0 1)'
_exptl_crystal_F_000             1238
_exptl_crystal_recrystallization_method
;
from solution in toluene, by slow evaporation of solvent
;
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2132
_reflns_Friedel_coverage         0
_reflns_number_gt                4492
_reflns_number_total             10104
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d5dt01543j2.cif
_cod_data_source_block           am161-b_170k
_cod_depositor_comments
'Adding full bibliography for 7719450--7719451.cif.'
_cod_database_code               7719451
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.980
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_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
C1 C 0.2786(7) 0.5506(7) 0.3327(3) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.3037(8) 0.2089(8) 0.3653(3) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.3758(8) 0.4217(8) 0.4334(4) 0.055(3) Uani 1 1 d . . . . .
C4 C 0.5515(8) 0.2930(8) 0.4084(3) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.5927(6) 0.3214(7) 0.2683(3) 0.043(2) Uani 1 1 d . . . . .
H5A H 0.64351 0.286074 0.295562 0.052 Uiso 1 1 calc R U . . .
H5B H 0.595366 0.279586 0.228835 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6677(6) 0.5170(7) 0.3356(3) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.719819 0.601685 0.340141 0.055 Uiso 1 1 calc R U . . .
H6B H 0.713765 0.473727 0.360791 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7724(7) 0.4612(8) 0.2568(4) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.757707 0.411191 0.217114 0.062 Uiso 1 1 calc R U . . .
H7B H 0.826741 0.425067 0.282127 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1143(6) 0.4448(6) 0.1981(3) 0.0358(19) Uani 1 1 d . . . . .
C9 C 0.2028(7) 0.5409(7) 0.1927(3) 0.0356(18) Uani 1 1 d . . . . .
C10 C -0.0048(7) 0.4385(7) 0.1579(3) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.1459(6) 0.6051(7) 0.1488(3) 0.0375(19) Uani 1 1 d . . . . .
C12 C 0.0355(7) 0.2874(7) 0.2777(3) 0.0347(18) Uani 1 1 d . . . . .
C13 C 0.0463(7) 0.3269(8) 0.3373(3) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.118199 0.387061 0.358871 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0462(8) 0.2797(8) 0.3655(4) 0.064(3) Uani 1 1 d . . . . .
H14 H -0.038761 0.308511 0.405764 0.076 Uiso 1 1 calc R U . . .
C15 C -0.1493(8) 0.1901(8) 0.3342(4) 0.056(2) Uani 1 1 d . . . . .
H15 H -0.21242 0.156139 0.353255 0.068 Uiso 1 1 calc R U . . .
C16 C -0.1612(6) 0.1502(7) 0.2762(3) 0.0373(19) Uani 1 1 d . . . . .
H16 H -0.232604 0.088643 0.255242 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0703(7) 0.1982(7) 0.2473(3) 0.0385(19) Uani 1 1 d . . . . .
H17 H -0.080202 0.170089 0.206833 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1539(6) 0.2055(7) 0.1872(3) 0.0337(18) Uani 1 1 d . . . . .
C19 C 0.1588(6) 0.0949(7) 0.2036(3) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.164995 0.091186 0.243169 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1548(7) -0.0110(8) 0.1632(4) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.158531 -0.08622 0.175316 0.06 Uiso 1 1 calc R U . . .
C21 C 0.1454(7) -0.0079(8) 0.1057(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.141113 -0.080988 0.078119 0.06 Uiso 1 1 calc R U . . .
C22 C 0.1424(8) 0.1022(8) 0.0884(4) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.136239 0.105355 0.048787 0.067 Uiso 1 1 calc R U . . .
C23 C 0.1483(7) 0.2085(7) 0.1291(3) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.148504 0.284493 0.117068 0.05 Uiso 1 1 calc R U . . .
C24 C 0.4232(7) 0.7218(7) 0.2554(3) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.3461(7) 0.8052(7) 0.2628(3) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.258551 0.775935 0.250569 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3971(8) 0.9306(8) 0.2880(4) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.344453 0.986316 0.293131 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5232(8) 0.9725(8) 0.3051(4) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.557916 1.05788 0.321764 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6008(8) 0.8925(8) 0.2985(4) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.688266 0.9228 0.310878 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5515(7) 0.7694(7) 0.2740(3) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.605701 0.715207 0.269444 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4355(6) 0.5224(7) 0.1667(3) 0.0395(19) Uani 1 1 d . . . . .
C31 C 0.4766(6) 0.6084(8) 0.1347(3) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.464642 0.68997 0.144357 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5342(7) 0.5785(9) 0.0894(4) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.561033 0.638457 0.067819 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5530(7) 0.4591(9) 0.0754(3) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.596348 0.438836 0.045359 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5088(7) 0.3704(8) 0.1050(3) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.518628 0.288339 0.094284 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4496(7) 0.4011(8) 0.1508(3) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.418886 0.339866 0.171111 0.058 Uiso 1 1 calc R U . . .
C36 C -0.0616(7) 0.5585(8) 0.0834(3) 0.0391(19) Uani 1 1 d . . . . .
C37 C -0.1193(7) 0.4636(9) 0.0376(4) 0.049(2) Uani 1 1 d . . . . .
H37 H -0.104757 0.383184 0.036673 0.059 Uiso 1 1 calc R U . . .
C38 C -0.1995(8) 0.4850(11) -0.0077(4) 0.065(3) Uani 1 1 d . . . . .
H38 H -0.241806 0.418783 -0.039173 0.078 Uiso 1 1 calc R U . . .
C39 C -0.2176(8) 0.6026(12) -0.0067(4) 0.068(3) Uani 1 1 d . . . . .
H39 H -0.271077 0.617416 -0.038064 0.081 Uiso 1 1 calc R U . . .
C40 C -0.1592(8) 0.6981(10) 0.0390(4) 0.065(3) Uani 1 1 d . . . . .
H40 H -0.172776 0.778654 0.039196 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0805(7) 0.6779(8) 0.0849(4) 0.050(2) Uani 1 1 d . . . . .
H41 H -0.04009 0.743915 0.116777 0.06 Uiso 1 1 calc R U . . .
C42 C 0.8389(7) 0.5917(8) 0.2577(4) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.7916(8) 0.6546(9) 0.2188(4) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.719026 0.615222 0.190356 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8538(9) 0.7806(10) 0.2220(5) 0.073(3) Uani 1 1 d . . . . .
H44 H 0.821636 0.826919 0.196426 0.088 Uiso 1 1 calc R U . . .
C45 C 0.9587(10) 0.8327(9) 0.2618(5) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.999227 0.916317 0.263508 0.089 Uiso 1 1 calc R U . . .
C46 C 1.0093(8) 0.7712(10) 0.2997(4) 0.068(3) Uani 1 1 d . . . . .
H46 H 1.084511 0.81009 0.326599 0.081 Uiso 1 1 calc R U . . .
C47 C 0.9473(8) 0.6493(8) 0.2980(4) 0.055(2) Uani 1 1 d . . . . .
H47 H 0.979629 0.605243 0.324656 0.066 Uiso 1 1 calc R U . . .
N1 N 0.6513(5) 0.4520(6) 0.2761(3) 0.0378(16) Uani 1 1 d . . . . .
N2 N 0.0214(5) 0.5360(6) 0.1297(3) 0.0389(16) Uani 1 1 d . . . . .
O1 O 0.2342(5) 0.6238(5) 0.3578(2) 0.0609(18) Uani 1 1 d . . . . .
O2 O 0.2240(5) 0.1219(5) 0.3595(2) 0.0600(17) Uani 1 1 d . . . . .
O3 O 0.3454(6) 0.4740(6) 0.4717(3) 0.081(2) Uani 1 1 d . . . . .
O4 O 0.6373(6) 0.2619(7) 0.4296(3) 0.075(2) Uani 1 1 d . . . . .
O5 O -0.1016(4) 0.3628(5) 0.1488(2) 0.0419(14) Uani 1 1 d . . . . .
O6 O 0.1943(4) 0.6933(5) 0.1316(2) 0.0416(13) Uani 1 1 d . . . . .
P1 P 0.16493(17) 0.34135(19) 0.24328(9) 0.0360(5) Uani 1 1 d . . . . .
P2 P 0.36280(18) 0.55728(19) 0.22865(9) 0.0378(5) Uani 1 1 d . . . . .
S1 S 0.43199(17) 0.28212(18) 0.27846(8) 0.0390(5) Uani 1 1 d . . . . .
S2 S 0.52370(17) 0.52946(19) 0.36091(9) 0.0415(5) Uani 1 1 d . . . . .
Fe1 Fe 0.34802(9) 0.44712(10) 0.29398(5) 0.0361(3) Uani 1 1 d . . . . .
Fe2 Fe 0.42477(10) 0.34152(11) 0.37262(5) 0.0428(3) Uani 1 1 d . . . . .
C48 C 0.6641(8) 0.0184(9) 0.0739(4) 0.057(2) Uani 1 1 d D . . . .
C49 C 0.6334(9) 0.0676(9) 0.1243(4) 0.062(3) Uani 1 1 d D . . . .
H49 H 0.68811 0.138549 0.14976 0.075 Uiso 1 1 calc R U . . .
C50 C 0.5221(10) 0.0137(11) 0.1384(5) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.499356 0.050047 0.172752 0.094 Uiso 1 1 calc R U . . .
C51 C 0.4442(10) -0.0921(11) 0.1029(6) 0.086(4) Uani 1 1 d . . . . .
H51 H 0.369652 -0.130585 0.113473 0.103 Uiso 1 1 calc R U . . .
C52 C 0.4753(9) -0.1408(9) 0.0526(5) 0.077(3) Uani 1 1 d . . . . .
H52 H 0.421616 -0.212922 0.02757 0.092 Uiso 1 1 calc R U . . .
C53 C 0.5842(9) -0.0859(8) 0.0380(4) 0.070(3) Uani 1 1 d D . . . .
H53 H 0.60476 -0.120185 0.002699 0.084 Uiso 1 1 calc R U . . .
C54 C 0.7842(8) 0.0770(9) 0.0576(4) 0.083(3) Uani 1 1 d D . . . .
H54A H 0.811818 0.16423 0.077775 0.125 Uiso 1 1 calc R U . . .
H54B H 0.770611 0.071876 0.015838 0.125 Uiso 1 1 calc R U . . .
H54C H 0.847941 0.032929 0.068557 0.125 Uiso 1 1 calc R U . . .
C55I C -0.0690(11) 0.8058(10) 0.4437(5) 0.074(6) Uiso 0.5 1 d DG . P A 1
C56I C 0.0590(10) 0.8216(9) 0.4490(5) 0.066(5) Uiso 0.5 1 d DG . P A 1
H56I H 0.108079 0.895656 0.442743 0.079 Uiso 0.5 1 calc R U P A 1
C57I C 0.1150(8) 0.7291(12) 0.4636(5) 0.068(7) Uiso 0.5 1 d G . P A 1
H57I H 0.202446 0.739952 0.467265 0.081 Uiso 0.5 1 calc R U P A 1
C58I C 0.0431(11) 0.6208(10) 0.4728(5) 0.071(6) Uiso 0.5 1 d G . P A 1
H58I H 0.08144 0.557611 0.482775 0.085 Uiso 0.5 1 calc R U P A 1
C59I C -0.0848(10) 0.6050(9) 0.4675(5) 0.058(5) Uiso 0.5 1 d G . P A 1
H59I H -0.133933 0.530974 0.473762 0.07 Uiso 0.5 1 calc R U P A 1
C60I C -0.1409(8) 0.6975(12) 0.4529(5) 0.076(6) Uiso 0.5 1 d DG . P A 1
H60I H -0.228303 0.686677 0.44924 0.091 Uiso 0.5 1 calc R U P A 1
C61I C -0.1300(19) 0.9035(18) 0.4232(9) 0.112(8) Uiso 0.5 1 d D . P A 1
H61A H -0.219776 0.87923 0.421723 0.168 Uiso 0.5 1 calc R U P A 1
H61B H -0.094891 0.983646 0.450124 0.168 Uiso 0.5 1 calc R U P A 1
H61C H -0.114462 0.910606 0.38471 0.168 Uiso 0.5 1 calc R U P A 1
C55J C 0.0325(11) 0.8881(9) 0.5415(4) 0.056(5) Uiso 0.5 1 d DG . P B 2
C56J C 0.1345(8) 0.8575(10) 0.5212(5) 0.062(5) Uiso 0.5 1 d DG . P B 2
H56J H 0.214651 0.911818 0.534458 0.075 Uiso 0.5 1 calc R U P B 2
C57J C 0.1191(11) 0.7473(12) 0.4813(6) 0.079(8) Uiso 0.5 1 d G . P B 2
H57J H 0.188751 0.726419 0.467422 0.095 Uiso 0.5 1 calc R U P B 2
C58J C 0.0018(13) 0.6678(9) 0.4619(5) 0.080(6) Uiso 0.5 1 d G . P B 2
H58J H -0.008741 0.592544 0.434643 0.096 Uiso 0.5 1 calc R U P B 2
C59J C -0.1002(10) 0.6984(11) 0.4822(5) 0.084(7) Uiso 0.5 1 d G . P B 2
H59J H -0.180335 0.644066 0.4689 0.101 Uiso 0.5 1 calc R U P B 2
C60J C -0.0848(9) 0.8085(11) 0.5220(5) 0.072(6) Uiso 0.5 1 d DG . P B 2
H60J H -0.154438 0.829464 0.535937 0.086 Uiso 0.5 1 calc R U P B 2
C61J C 0.0493(17) 1.0064(15) 0.5861(7) 0.083(6) Uiso 0.5 1 d D . P B 2
H61D H -0.031408 1.013421 0.595498 0.124 Uiso 0.5 1 calc R U P B 2
H61E H 0.106233 1.004365 0.621004 0.124 Uiso 0.5 1 calc R U P B 2
H61F H 0.084044 1.077875 0.5705 0.124 Uiso 0.5 1 calc R U P B 2
C62 C 0.4953(15) 0.0623(12) 0.5188(6) 0.077(6) Uiso 0.5 1 d DG . P . .
C63 C 0.5898(13) 0.0072(15) 0.5376(5) 0.066(14) Uiso 0.5 1 d DG . P . .
C64 C 0.6013(14) -0.1028(15) 0.5048(7) 0.102(8) Uiso 0.5 1 d DG . P . .
C65 C 0.5183(18) -0.1578(12) 0.4531(7) 0.112(15) Uiso 0.5 1 d DG . P . .
C66 C 0.4238(15) -0.1027(15) 0.4343(5) 0.094(7) Uiso 0.5 1 d DG . P . .
C67 C 0.4123(13) 0.0074(15) 0.4672(7) 0.092(18) Uiso 0.5 1 d DG . P . .
C68 C 0.476(3) 0.179(2) 0.5519(11) 0.18(2) Uiso 0.5 1 d D . P . .
H63 H 0.645(4) 0.044(4) 0.5733(16) 0.211 Uiso 0.5 1 d D U P . .
H64 H 0.667(4) -0.140(4) 0.517(2) 0.211 Uiso 0.5 1 d D U P . .
H65 H 0.528(5) -0.231(4) 0.4304(19) 0.211 Uiso 0.5 1 d D U P . .
H66 H 0.367(4) -0.140(4) 0.3989(16) 0.211 Uiso 0.5 1 d D U P . .
H67 H 0.347(4) 0.045(4) 0.455(2) 0.211 Uiso 0.5 1 d D U P . .
H68A H 0.49(2) 0.179(11) 0.5933(17) 0.264 Uiso 0.5 1 d D U P . .
H68B H 0.391(8) 0.186(13) 0.538(7) 0.264 Uiso 0.5 1 d D U P . .
H68C H 0.535(15) 0.252(4) 0.546(8) 0.264 Uiso 0.5 1 d D U P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.025
0 0 -1 0.005
0 1 0 0.03
0 -1 0 0.04
1 0 0 0.065
-1 0 0 0.0672
-1 -1 -1 0.045
-1 -1 0 0.05
-1 -1 1 0.055
0 1 -3 0.015
0 -1 3 0.045
1 0 -3 0.03
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
O1 C1 Fe1 177.4(7) . . ?
O2 C2 Fe2 178.8(8) . . ?
O3 C3 Fe2 179.0(8) . . ?
O4 C4 Fe2 176.8(7) . . ?
N1 C5 S1 117.1(5) . . ?
N1 C5 H5A 108 . . ?
S1 C5 H5A 108 . . ?
N1 C5 H5B 108 . . ?
S1 C5 H5B 108 . . ?
H5A C5 H5B 107.3 . . ?
N1 C6 S2 115.2(5) . . ?
N1 C6 H6A 108.5 . . ?
S2 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
S2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 C42 113.6(6) . . ?
N1 C7 H7A 108.8 . . ?
C42 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C42 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C10 109.1(7) . . ?
C9 C8 P1 116.6(6) . . ?
C10 C8 P1 133.7(5) . . ?
C8 C9 C11 108.4(6) . . ?
C8 C9 P2 118.5(6) . . ?
C11 C9 P2 132.4(5) . . ?
O5 C10 N2 125.6(8) . . ?
O5 C10 C8 128.4(7) . . ?
N2 C10 C8 105.9(6) . . ?
O6 C11 N2 125.9(7) . . ?
O6 C11 C9 128.9(7) . . ?
N2 C11 C9 105.2(7) . . ?
C17 C12 C13 118.2(6) . . ?
C17 C12 P1 121.7(6) . . ?
C13 C12 P1 119.8(6) . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.9(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 120.0(7) . . ?
C16 C17 H17 120 . . ?
C12 C17 H17 120 . . ?
C19 C18 C23 117.9(7) . . ?
C19 C18 P1 118.2(6) . . ?
C23 C18 P1 123.7(6) . . ?
C18 C19 C20 121.0(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.6(8) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.5(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 119.8(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 121.2(8) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 117.5(7) . . ?
C29 C24 P2 119.6(6) . . ?
C25 C24 P2 122.8(5) . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 121.5(8) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
C31 C30 C35 118.8(7) . . ?
C31 C30 P2 123.8(6) . . ?
C35 C30 P2 117.4(6) . . ?
C32 C31 C30 121.6(8) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C37 C36 C41 120.7(8) . . ?
C37 C36 N2 119.4(8) . . ?
C41 C36 N2 119.8(7) . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 119.8(9) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.7(10) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.3(10) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 118.8(8) . . ?
C40 C41 H41 120.6 . . ?
C36 C41 H41 120.6 . . ?
C43 C42 C47 120.0(9) . . ?
C43 C42 C7 119.8(8) . . ?
C47 C42 C7 120.2(8) . . ?
C42 C43 C44 118.7(9) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 119.2(10) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 123.2(10) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 118.0(9) . . ?
C45 C46 H46 121 . . ?
C47 C46 H46 121 . . ?
C42 C47 C46 120.8(9) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C5 N1 C6 111.6(6) . . ?
C5 N1 C7 107.7(6) . . ?
C6 N1 C7 111.5(6) . . ?
C10 N2 C11 111.4(6) . . ?
C10 N2 C36 125.3(6) . . ?
C11 N2 C36 123.1(6) . . ?
C18 P1 C12 101.7(3) . . ?
C18 P1 C8 99.5(3) . . ?
C12 P1 C8 106.6(3) . . ?
C18 P1 Fe1 119.8(2) . . ?
C12 P1 Fe1 121.8(3) . . ?
C8 P1 Fe1 104.7(2) . . ?
C24 P2 C30 103.9(3) . . ?
C24 P2 C9 104.8(3) . . ?
C30 P2 C9 100.8(3) . . ?
C24 P2 Fe1 115.5(3) . . ?
C30 P2 Fe1 124.3(3) . . ?
C9 P2 Fe1 105.0(3) . . ?
C5 S1 Fe1 113.6(3) . . ?
C5 S1 Fe2 109.9(3) . . ?
Fe1 S1 Fe2 68.40(7) . . ?
C6 S2 Fe1 115.0(3) . . ?
C6 S2 Fe2 109.4(3) . . ?
Fe1 S2 Fe2 68.24(7) . . ?
C1 Fe1 P2 91.0(3) . . ?
C1 Fe1 P1 90.6(2) . . ?
P2 Fe1 P1 88.41(8) . . ?
C1 Fe1 S1 155.4(3) . . ?
P2 Fe1 S1 113.44(8) . . ?
P1 Fe1 S1 92.60(8) . . ?
C1 Fe1 S2 87.7(3) . . ?
P2 Fe1 S2 104.70(8) . . ?
P1 Fe1 S2 166.80(9) . . ?
S1 Fe1 S2 83.66(8) . . ?
C1 Fe1 Fe2 100.3(3) . . ?
P2 Fe1 Fe2 156.74(7) . . ?
P1 Fe1 Fe2 111.51(7) . . ?
S1 Fe1 Fe2 56.00(6) . . ?
S2 Fe1 Fe2 56.08(6) . . ?
C2 Fe2 C4 100.2(4) . . ?
C2 Fe2 C3 91.5(4) . . ?
C4 Fe2 C3 100.5(4) . . ?
C2 Fe2 S1 89.2(3) . . ?
C4 Fe2 S1 102.8(2) . . ?
C3 Fe2 S1 156.1(3) . . ?
C2 Fe2 S2 158.9(3) . . ?
C4 Fe2 S2 100.7(3) . . ?
C3 Fe2 S2 87.7(3) . . ?
S1 Fe2 S2 83.17(8) . . ?
C2 Fe2 Fe1 104.0(3) . . ?
C4 Fe2 Fe1 146.8(2) . . ?
C3 Fe2 Fe1 101.2(3) . . ?
S1 Fe2 Fe1 55.60(6) . . ?
S2 Fe2 Fe1 55.68(6) . . ?
C49 C48 C53 119.2(9) . . ?
C49 C48 C54 120.5(8) . . ?
C53 C48 C54 120.4(8) . . ?
C48 C49 C50 119.8(9) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.7(10) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 119.2(10) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C53 120.1(10) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 121.0(9) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56I C55I C60I 120 . . ?
C56I C55I C61I 119.2(10) . . ?
C60I C55I C61I 120.6(10) . . ?
C55I C56I C57I 120 . . ?
C55I C56I H56I 120 . . ?
C57I C56I H56I 120 . . ?
C58I C57I C56I 120 . . ?
C58I C57I H57I 120 . . ?
C56I C57I H57I 120 . . ?
C57I C58I C59I 120 . . ?
C57I C58I H58I 120 . . ?
C59I C58I H58I 120 . . ?
C60I C59I C58I 120 . . ?
C60I C59I H59I 120 . . ?
C58I C59I H59I 120 . . ?
C59I C60I C55I 120 . . ?
C59I C60I H60I 120 . . ?
C55I C60I H60I 120 . . ?
C55I C61I H61A 109.5 . . ?
C55I C61I H61B 109.5 . . ?
H61A C61I H61B 109.5 . . ?
C55I C61I H61C 109.5 . . ?
H61A C61I H61C 109.5 . . ?
H61B C61I H61C 109.5 . . ?
C56J C55J C60J 120 . . ?
C56J C55J C61J 120.2(9) . . ?
C60J C55J C61J 119.8(9) . . ?
C55J C56J C57J 120 . . ?
C55J C56J H56J 120 . . ?
C57J C56J H56J 120 . . ?
C56J C57J C58J 120 . . ?
C56J C57J H57J 120 . . ?
C58J C57J H57J 120 . . ?
C59J C58J C57J 120 . . ?
C59J C58J H58J 120 . . ?
C57J C58J H58J 120 . . ?
C58J C59J C60J 120 . . ?
C58J C59J H59J 120 . . ?
C60J C59J H59J 120 . . ?
C59J C60J C55J 120 . . ?
C59J C60J H60J 120 . . ?
C55J C60J H60J 120 . . ?
C55J C61J H61D 109.5 . . ?
C55J C61J H61E 109.5 . . ?
H61D C61J H61E 109.5 . . ?
C55J C61J H61F 109.5 . . ?
H61D C61J H61F 109.5 . . ?
H61E C61J H61F 109.5 . . ?
C65 C62 C66 67.6(12) 2_656 2_656 ?
C65 C62 C64 65.5(13) 2_656 2_656 ?
C66 C62 C64 133.2(17) 2_656 2_656 ?
C65 C62 C63 122(2) 2_656 . ?
C66 C62 C63 54.0(18) 2_656 . ?
C64 C62 C63 172.8(18) 2_656 . ?
C65 C62 C67 118(2) 2_656 . ?
C66 C62 C67 174.0(18) 2_656 . ?
C64 C62 C67 52.8(18) 2_656 . ?
C63 C62 C67 120 . . ?
C65 C62 C67 128(2) 2_656 2_656 ?
C66 C62 C67 60.7(14) 2_656 2_656 ?
C64 C62 C67 166.1(19) 2_656 2_656 ?
C63 C62 C67 6.7(10) . 2_656 ?
C67 C62 C67 113.4(10) . 2_656 ?
C65 C62 C68 1(2) 2_656 . ?
C66 C62 C68 69.1(15) 2_656 . ?
C64 C62 C68 64.1(14) 2_656 . ?
C63 C62 C68 123.1(13) . . ?
C67 C62 C68 116.9(13) . . ?
C67 C62 C68 129.7(13) 2_656 . ?
C65 C62 C63 123(2) 2_656 2_656 ?
C66 C62 C63 169(2) 2_656 2_656 ?
C64 C62 C63 57.8(13) 2_656 2_656 ?
C63 C62 C63 115.0(11) . 2_656 ?
C67 C62 C63 5.1(11) . 2_656 ?
C67 C62 C63 108.3(13) 2_656 2_656 ?
C68 C62 C63 121.9(14) . 2_656 ?
C65 C62 C62 177(3) 2_656 2_656 ?
C66 C62 C62 115(2) 2_656 2_656 ?
C64 C62 C62 111(2) 2_656 2_656 ?
C63 C62 C62 61.3(9) . 2_656 ?
C67 C62 C62 58.7(9) . 2_656 ?
C67 C62 C62 54.6(11) 2_656 2_656 ?
C68 C62 C62 175.5(18) . 2_656 ?
C63 C62 C62 53.7(11) 2_656 2_656 ?
C67 C63 C66 165(10) 2_656 2_656 ?
C67 C63 C64 13(9) 2_656 . ?
C66 C63 C64 178.1(19) 2_656 . ?
C67 C63 C62 108(8) 2_656 . ?
C66 C63 C62 58.3(19) 2_656 . ?
C64 C63 C62 120 . . ?
C67 C63 C62 44(8) 2_656 2_656 ?
C66 C63 C62 123(2) 2_656 2_656 ?
C64 C63 C62 55.0(9) . 2_656 ?
C62 C63 C62 65.0(9) . 2_656 ?
C67 C63 H63 131(9) 2_656 . ?
C66 C63 H63 62(3) 2_656 . ?
C64 C63 H63 120(2) . . ?
C62 C63 H63 120(2) . . ?
C62 C63 H63 175(3) 2_656 . ?
C67 C64 C62 65.5(12) 2_656 2_656 ?
C67 C64 C63 1.8(12) 2_656 . ?
C62 C64 C63 67.2(9) 2_656 . ?
C67 C64 C65 118.3(12) 2_656 . ?
C62 C64 C65 52.8(9) 2_656 . ?
C63 C64 C65 120 . . ?
C67 C64 C68 128(2) 2_656 2_656 ?
C62 C64 C68 62.6(12) 2_656 2_656 ?
C63 C64 C68 129.8(12) . 2_656 ?
C65 C64 C68 9.8(12) . 2_656 ?
C67 C64 H64 122(2) 2_656 . ?
C62 C64 H64 172(2) 2_656 . ?
C63 C64 H64 121(2) . . ?
C65 C64 H64 119(2) . . ?
C68 C64 H64 110(2) 2_656 . ?
C68 C65 C62 172(8) 2_656 2_656 ?
C68 C65 C66 130(7) 2_656 . ?
C62 C65 C66 58.3(12) 2_656 . ?
C68 C65 C64 110(7) 2_656 . ?
C62 C65 C64 61.7(12) 2_656 . ?
C66 C65 C64 120 . . ?
C68 C65 H65 10(8) 2_656 . ?
C62 C65 H65 178(3) 2_656 . ?
C66 C65 H65 120(2) . . ?
C64 C65 H65 120(2) . . ?
C63 C66 C62 67.6(10) 2_656 2_656 ?
C63 C66 C65 121.7(12) 2_656 . ?
C62 C66 C65 54.0(10) 2_656 . ?
C63 C66 C67 1.8(13) 2_656 . ?
C62 C66 C67 66.0(10) 2_656 . ?
C65 C66 C67 120 . . ?
C63 C66 C68 129.3(18) 2_656 2_656 ?
C62 C66 C68 61.7(12) 2_656 2_656 ?
C65 C66 C68 7.7(11) . 2_656 ?
C67 C66 C68 127.7(10) . 2_656 ?
C63 C66 H66 118(2) 2_656 . ?
C62 C66 H66 174(2) 2_656 . ?
C65 C66 H66 120(2) . . ?
C67 C66 H66 120(2) . . ?
C68 C66 H66 112(2) 2_656 . ?
C63 C67 C64 165(10) 2_656 2_656 ?
C63 C67 C66 13(8) 2_656 . ?
C64 C67 C66 178(2) 2_656 . ?
C63 C67 C62 131(8) 2_656 . ?
C64 C67 C62 61.7(19) 2_656 . ?
C66 C67 C62 120 . . ?
C63 C67 C62 65(8) 2_656 2_656 ?
C64 C67 C62 128(2) 2_656 2_656 ?
C66 C67 C62 53.4(8) . 2_656 ?
C62 C67 C62 66.6(8) . 2_656 ?
C63 C67 H67 109(8) 2_656 . ?
C64 C67 H67 58(3) 2_656 . ?
C66 C67 H67 120(2) . . ?
C62 C67 H67 120(2) . . ?
C62 C67 H67 174(2) 2_656 . ?
C65 C68 C62 7(9) 2_656 . ?
C65 C68 C64 60(8) 2_656 2_656 ?
C62 C68 C64 53.3(12) . 2_656 ?
C65 C68 C66 43(8) 2_656 2_656 ?
C62 C68 C66 49.2(11) . 2_656 ?
C64 C68 C66 102.5(15) 2_656 2_656 ?
C65 C68 H68A 105(9) 2_656 . ?
C62 C68 H68A 110(4) . . ?
C64 C68 H68A 140(10) 2_656 . ?
C66 C68 H68A 72(8) 2_656 . ?
C65 C68 H68B 114(9) 2_656 . ?
C62 C68 H68B 108(3) . . ?
C64 C68 H68B 57(5) 2_656 . ?
C66 C68 H68B 152(8) 2_656 . ?
H68A C68 H68B 110(4) . . ?
C65 C68 H68C 111(9) 2_656 . ?
C62 C68 H68C 111(4) . . ?
C64 C68 H68C 111(10) 2_656 . ?
C66 C68 H68C 96(10) 2_656 . ?
H68A C68 H68C 109(4) . . ?
H68B C68 H68C 109(4) . . ?
C65 C68 H65 167(10) 2_656 2_656 ?
C62 C68 H65 173(5) . 2_656 ?
C64 C68 H65 133(5) 2_656 2_656 ?
C66 C68 H65 124(5) 2_656 2_656 ?
H68A C68 H65 63(7) . 2_656 ?
H68B C68 H65 77(6) . 2_656 ?
H68C C68 H65 70(8) . 2_656 ?
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
C1 O1 1.173(9) . ?
C1 Fe1 1.744(9) . ?
C2 O2 1.155(8) . ?
C2 Fe2 1.763(9) . ?
C3 O3 1.139(8) . ?
C3 Fe2 1.797(9) . ?
C4 O4 1.166(9) . ?
C4 Fe2 1.778(10) . ?
C5 N1 1.450(9) . ?
C5 S1 1.827(7) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N1 1.453(8) . ?
C6 S2 1.829(7) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N1 1.488(8) . ?
C7 C42 1.502(11) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.349(9) . ?
C8 C10 1.503(10) . ?
C8 P1 1.840(8) . ?
C9 C11 1.513(10) . ?
C9 P2 1.825(7) . ?
C10 O5 1.198(7) . ?
C10 N2 1.393(9) . ?
C11 O6 1.201(8) . ?
C11 N2 1.414(8) . ?
C12 C17 1.393(9) . ?
C12 C13 1.402(9) . ?
C12 P1 1.824(7) . ?
C13 C14 1.387(10) . ?
C13 H13 0.95 . ?
C14 C15 1.382(10) . ?
C14 H14 0.95 . ?
C15 C16 1.364(10) . ?
C15 H15 0.95 . ?
C16 C17 1.388(9) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.380(10) . ?
C18 C23 1.394(9) . ?
C18 P1 1.823(7) . ?
C19 C20 1.390(9) . ?
C19 H19 0.95 . ?
C20 C21 1.374(10) . ?
C20 H20 0.95 . ?
C21 C22 1.382(11) . ?
C21 H21 0.95 . ?
C22 C23 1.390(10) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C29 1.399(10) . ?
C24 C25 1.408(10) . ?
C24 P2 1.802(8) . ?
C25 C26 1.399(10) . ?
C25 H25 0.95 . ?
C26 C27 1.367(10) . ?
C26 H26 0.95 . ?
C27 C28 1.381(11) . ?
C27 H27 0.95 . ?
C28 C29 1.371(10) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.388(10) . ?
C30 C35 1.401(10) . ?
C30 P2 1.823(7) . ?
C31 C32 1.373(10) . ?
C31 H31 0.95 . ?
C32 C33 1.395(11) . ?
C32 H32 0.95 . ?
C33 C34 1.379(11) . ?
C33 H33 0.95 . ?
C34 C35 1.395(10) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.364(10) . ?
C36 C41 1.400(11) . ?
C36 N2 1.429(9) . ?
C37 C38 1.389(11) . ?
C37 H37 0.95 . ?
C38 C39 1.378(13) . ?
C38 H38 0.95 . ?
C39 C40 1.367(12) . ?
C39 H39 0.95 . ?
C40 C41 1.385(11) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C43 1.374(11) . ?
C42 C47 1.390(10) . ?
C43 C44 1.430(12) . ?
C43 H43 0.95 . ?
C44 C45 1.348(12) . ?
C44 H44 0.95 . ?
C45 C46 1.361(13) . ?
C45 H45 0.95 . ?
C46 C47 1.396(12) . ?
C46 H46 0.95 . ?
C47 H47 0.95 . ?
P1 Fe1 2.200(2) . ?
P2 Fe1 2.168(2) . ?
S1 Fe1 2.250(2) . ?
S1 Fe2 2.261(2) . ?
S2 Fe1 2.255(2) . ?
S2 Fe2 2.265(2) . ?
Fe1 Fe2 2.5356(17) . ?
C48 C49 1.363(10) . ?
C48 C53 1.381(11) . ?
C48 C54 1.511(10) . ?
C49 C50 1.387(11) . ?
C49 H49 0.95 . ?
C50 C51 1.379(13) . ?
C50 H50 0.95 . ?
C51 C52 1.362(13) . ?
C51 H51 0.95 . ?
C52 C53 1.374(12) . ?
C52 H52 0.95 . ?
C53 H53 0.95 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55I C56I 1.39 . ?
C55I C60I 1.39 . ?
C55I C61I 1.522(14) . ?
C56I C57I 1.39 . ?
C56I H56I 0.95 . ?
C57I C58I 1.39 . ?
C57I H57I 0.95 . ?
C58I C59I 1.39 . ?
C58I H58I 0.95 . ?
C59I C60I 1.39 . ?
C59I H59I 0.95 . ?
C60I H60I 0.95 . ?
C61I H61A 0.98 . ?
C61I H61B 0.98 . ?
C61I H61C 0.98 . ?
C55J C56J 1.39 . ?
C55J C60J 1.39 . ?
C55J C61J 1.515(13) . ?
C56J C57J 1.39 . ?
C56J H56J 0.95 . ?
C57J C58J 1.39 . ?
C57J H57J 0.95 . ?
C58J C59J 1.39 . ?
C58J H58J 0.95 . ?
C59J C60J 1.39 . ?
C59J H59J 0.95 . ?
C60J H60J 0.95 . ?
C61J H61D 0.98 . ?
C61J H61E 0.98 . ?
C61J H61F 0.98 . ?
C62 C65 1.22(2) 2_656 ?
C62 C66 1.28(3) 2_656 ?
C62 C64 1.34(3) 2_656 ?
C62 C63 1.39 . ?
C62 C67 1.39 . ?
C62 C67 1.46(3) 2_656 ?
C62 C68 1.488(15) . ?
C62 C63 1.51(3) 2_656 ?
C62 C62 1.56(2) 2_656 ?
C63 C67 0.18(3) 2_656 ?
C63 C66 1.22(3) 2_656 ?
C63 C64 1.39 . ?
C63 H63 0.95(2) . ?
C64 C67 1.22(3) 2_656 ?
C64 C65 1.39 . ?
C64 C68 1.51(3) 2_656 ?
C64 H64 0.95(2) . ?
C65 C68 0.27(3) 2_656 ?
C65 C66 1.39 . ?
C65 H65 0.94(2) . ?
C66 C67 1.39 . ?
C66 C68 1.58(3) 2_656 ?
C66 H66 0.95(2) . ?
C67 H67 0.95(2) . ?
C68 H68A 0.982(19) . ?
C68 H68B 0.989(19) . ?
C68 H68C 0.98(2) . ?
C68 H65 0.68(3) 2_656 ?
