#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302786.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_4302786
loop_
_publ_author_name
'Jianfeng Jiang'
'Myriam Maruani'
'Jonathan Solaimanzadeh'
'Wenfeng Lo'
'Stephen A. Koch'
'Michelle Millar'
_publ_section_title
;
Synthesis and Structure of Analogues for the Ni-Fe Site in Hydrogenase
Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6359
_journal_page_last               6361
_journal_paper_doi               10.1021/ic900929u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C33 H30 Fe N2 Ni1 O2 P2 S2'
_chemical_formula_sum            'C33 H30 Fe N2 Ni O2 P2 S2'
_chemical_formula_weight         727.21
_chemical_name_common            (dppe)Ni(pdt)Fe(CN)2(CO)2]
_chemical_name_systematic
'diphos Nickel 1,3-propanedithiolate Iron dicyanide dicarbonyl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8950(12)
_cell_length_b                   20.1718(13)
_cell_length_c                   19.5362(13)
_cell_measurement_temperature    100(2)
_cell_volume                     6483.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77927
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_recrystallization_method 'CH2Cl2 ether'
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.155
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+11.7161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                13453
_reflns_number_total             15789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900929u_si_002_3.cif
_cod_data_source_block           (dppe)Ni(pdt)Fe(CN)2(CO)2]
_cod_original_cell_volume        6483.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H30 Fe N2 Ni1 O2 P2 S2'
_cod_database_code               4302786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.06156(2) 0.83714(2) 0.81457(2) 0.01563(10) Uani 1 1 d . . .
Fe2 Fe 0.57639(3) 0.66437(2) 0.84739(3) 0.02192(11) Uani 1 1 d . . .
Ni1 Ni 0.91247(2) 0.787253(18) 0.71331(2) 0.01282(9) Uani 1 1 d . . .
Ni2 Ni 0.42207(2) 0.700233(18) 0.73969(2) 0.01653(9) Uani 1 1 d . . .
S1 S 0.94887(4) 0.89271(4) 0.72824(5) 0.01957(16) Uani 1 1 d . . .
S2 S 1.03454(4) 0.76668(4) 0.71253(4) 0.01505(14) Uani 1 1 d . . .
S3 S 0.54163(4) 0.71899(4) 0.73331(5) 0.01914(15) Uani 1 1 d . . .
S4 S 0.46667(5) 0.59814(4) 0.77746(6) 0.02661(19) Uani 1 1 d . . .
P1 P 0.80183(4) 0.81150(3) 0.72961(4) 0.01206(14) Uani 1 1 d . . .
P2 P 0.86662(4) 0.68514(4) 0.69142(4) 0.01266(14) Uani 1 1 d . . .
P3 P 0.37526(4) 0.80020(4) 0.70326(4) 0.01363(14) Uani 1 1 d . . .
P4 P 0.30633(4) 0.67974(4) 0.74617(4) 0.01432(15) Uani 1 1 d . . .
N1 N 0.96080(15) 0.74573(13) 0.87426(14) 0.0200(5) Uani 1 1 d . . .
N2 N 1.18614(16) 0.91857(13) 0.77845(16) 0.0228(6) Uani 1 1 d . . .
N3 N 0.46098(17) 0.75120(14) 0.89484(17) 0.0253(6) Uani 1 1 d . . .
N4 N 0.70085(17) 0.57814(15) 0.81566(19) 0.0328(7) Uani 1 1 d . . .
O1 O 1.06650(18) 0.93039(14) 0.93064(16) 0.0411(7) Uani 1 1 d . . .
O2 O 1.19822(14) 0.75937(14) 0.91541(14) 0.0326(6) Uani 1 1 d . . .
O3 O 0.6008(2) 0.59251(19) 0.9844(2) 0.0688(12) Uani 1 1 d . . .
O4 O 0.70378(16) 0.76171(14) 0.92017(17) 0.0399(7) Uani 1 1 d . . .
C1 C 0.99190(17) 0.77976(15) 0.84597(16) 0.0164(6) Uani 1 1 d . . .
C2 C 1.13721(18) 0.88949(15) 0.79010(17) 0.0186(6) Uani 1 1 d . . .
C3 C 1.0653(2) 0.89404(16) 0.88581(19) 0.0245(7) Uani 1 1 d . . .
C4 C 1.14526(18) 0.78904(16) 0.87567(17) 0.0197(6) Uani 1 1 d . . .
C5 C 0.9741(2) 0.91883(17) 0.6502(2) 0.0262(7) Uani 1 1 d . . .
H5A H 0.9331 0.9501 0.6203 0.031 Uiso 1 1 calc R . .
H5B H 1.0257 0.9421 0.6700 0.031 Uiso 1 1 calc R . .
C6 C 0.9800(2) 0.86389(18) 0.60008(19) 0.0275(7) Uani 1 1 d . . .
H6A H 0.9889 0.8836 0.5586 0.033 Uiso 1 1 calc R . .
H6B H 0.9284 0.8407 0.5799 0.033 Uiso 1 1 calc R . .
C7 C 1.04648(19) 0.81388(17) 0.63734(18) 0.0223(6) Uani 1 1 d . . .
H7A H 1.0982 0.8370 0.6574 0.027 Uiso 1 1 calc R . .
H7B H 1.0483 0.7830 0.6000 0.027 Uiso 1 1 calc R . .
C8 C 0.76448(17) 0.73397(14) 0.75302(16) 0.0136(5) Uani 1 1 d . . .
H8A H 0.7997 0.7192 0.8025 0.016 Uiso 1 1 calc R . .
H8B H 0.7099 0.7396 0.7512 0.016 Uiso 1 1 calc R . .
C9 C 0.76511(17) 0.68424(14) 0.69434(16) 0.0144(5) Uani 1 1 d . . .
H9A H 0.7243 0.6962 0.6460 0.017 Uiso 1 1 calc R . .
H9B H 0.7528 0.6402 0.7069 0.017 Uiso 1 1 calc R . .
C10 C 0.80972(17) 0.87196(14) 0.80045(16) 0.0159(6) Uani 1 1 d . . .
C11 C 0.80595(18) 0.93967(15) 0.78323(18) 0.0198(6) Uani 1 1 d . . .
H11 H 0.7939 0.9532 0.7345 0.024 Uiso 1 1 calc R . .
C12 C 0.8202(2) 0.98625(17) 0.8388(2) 0.0282(7) Uani 1 1 d . . .
H12 H 0.8183 1.0312 0.8275 0.034 Uiso 1 1 calc R . .
C13 C 0.8372(2) 0.96633(19) 0.9110(2) 0.0354(9) Uani 1 1 d . . .
H13 H 0.8477 0.9979 0.9483 0.042 Uiso 1 1 calc R . .
C14 C 0.8387(2) 0.89946(19) 0.92823(19) 0.0334(8) Uani 1 1 d . . .
H14 H 0.8483 0.8864 0.9766 0.040 Uiso 1 1 calc R . .
C15 C 0.8257(2) 0.85204(16) 0.87304(17) 0.0228(6) Uani 1 1 d . . .
H15 H 0.8276 0.8072 0.8846 0.027 Uiso 1 1 calc R . .
C16 C 0.71661(17) 0.83866(14) 0.64740(17) 0.0159(6) Uani 1 1 d . . .
C17 C 0.7194(2) 0.83639(18) 0.57765(19) 0.0266(7) Uani 1 1 d . . .
H17 H 0.7674 0.8246 0.5730 0.032 Uiso 1 1 calc R . .
C18 C 0.6508(2) 0.8516(2) 0.5144(2) 0.0341(9) Uani 1 1 d . . .
H18 H 0.6532 0.8505 0.4678 0.041 Uiso 1 1 calc R . .
C19 C 0.5790(2) 0.86819(18) 0.52097(18) 0.0269(7) Uani 1 1 d . . .
H19 H 0.5329 0.8775 0.4786 0.032 Uiso 1 1 calc R . .
C20 C 0.57561(18) 0.87096(16) 0.59057(18) 0.0217(6) Uani 1 1 d . . .
H20 H 0.5273 0.8824 0.5950 0.026 Uiso 1 1 calc R . .
C21 C 0.64418(18) 0.85666(15) 0.65349(17) 0.0183(6) Uani 1 1 d . . .
H21 H 0.6420 0.8591 0.7002 0.022 Uiso 1 1 calc R . .
C22 C 0.85012(17) 0.64957(15) 0.60089(16) 0.0171(6) Uani 1 1 d . . .
C23 C 0.87877(19) 0.68025(17) 0.55212(18) 0.0228(6) Uani 1 1 d . . .
H23 H 0.9070 0.7201 0.5652 0.027 Uiso 1 1 calc R . .
C24 C 0.8650(2) 0.65091(19) 0.48335(18) 0.0280(7) Uani 1 1 d . . .
H24 H 0.8850 0.6710 0.4511 0.034 Uiso 1 1 calc R . .
C25 C 0.8224(2) 0.59280(19) 0.46311(18) 0.0281(7) Uani 1 1 d . . .
H25 H 0.8130 0.5740 0.4170 0.034 Uiso 1 1 calc R . .
C26 C 0.7931(2) 0.56185(18) 0.5110(2) 0.0296(7) Uani 1 1 d . . .
H26 H 0.7638 0.5226 0.4970 0.035 Uiso 1 1 calc R . .
C27 C 0.8078(2) 0.58975(16) 0.57983(18) 0.0240(7) Uani 1 1 d . . .
H27 H 0.7893 0.5685 0.6124 0.029 Uiso 1 1 calc R . .
C28 C 0.92452(17) 0.62173(14) 0.75711(16) 0.0153(5) Uani 1 1 d . . .
C29 C 0.8921(2) 0.58513(15) 0.79926(17) 0.0200(6) Uani 1 1 d . . .
H29 H 0.8389 0.5926 0.7941 0.024 Uiso 1 1 calc R . .
C30 C 0.9389(2) 0.53768(16) 0.84878(19) 0.0270(7) Uani 1 1 d . . .
H30 H 0.9166 0.5131 0.8764 0.032 Uiso 1 1 calc R . .
C31 C 1.0186(2) 0.52652(17) 0.85753(19) 0.0289(8) Uani 1 1 d . . .
H31 H 1.0499 0.4949 0.8913 0.035 Uiso 1 1 calc R . .
C32 C 1.0511(2) 0.56261(17) 0.8158(2) 0.0268(7) Uani 1 1 d . . .
H32 H 1.1046 0.5554 0.8215 0.032 Uiso 1 1 calc R . .
C33 C 1.00438(19) 0.60944(15) 0.76555(19) 0.0221(6) Uani 1 1 d . . .
H33 H 1.0264 0.6330 0.7370 0.026 Uiso 1 1 calc R . .
C41 C 0.49962(19) 0.72015(15) 0.87161(19) 0.0220(6) Uani 1 1 d . . .
C42 C 0.6535(2) 0.60946(17) 0.8276(2) 0.0274(7) Uani 1 1 d . . .
C43 C 0.5917(2) 0.6196(2) 0.9309(2) 0.0390(10) Uani 1 1 d . . .
C44 C 0.6548(2) 0.72391(18) 0.8924(2) 0.0262(7) Uani 1 1 d . . .
C45 C 0.4897(2) 0.55893(17) 0.7045(2) 0.0320(8) Uani 1 1 d . . .
H45A H 0.5427 0.5382 0.7271 0.038 Uiso 1 1 calc R . .
H45B H 0.4502 0.5240 0.6825 0.038 Uiso 1 1 calc R . .
C46 C 0.4898(2) 0.60458(18) 0.6427(2) 0.0324(8) Uani 1 1 d . . .
H46A H 0.4364 0.6245 0.6193 0.039 Uiso 1 1 calc R . .
H46B H 0.4989 0.5780 0.6054 0.039 Uiso 1 1 calc R . .
C47 C 0.5528(2) 0.65986(17) 0.6669(2) 0.0275(7) Uani 1 1 d . . .
H47A H 0.5498 0.6840 0.6229 0.033 Uiso 1 1 calc R . .
H47B H 0.6064 0.6400 0.6890 0.033 Uiso 1 1 calc R . .
C48 C 0.27111(17) 0.80521(14) 0.69918(16) 0.0145(5) Uani 1 1 d . . .
H48A H 0.2587 0.8505 0.7079 0.017 Uiso 1 1 calc R . .
H48B H 0.2327 0.7916 0.6504 0.017 Uiso 1 1 calc R . .
C49 C 0.26470(16) 0.75963(14) 0.75879(16) 0.0143(5) Uani 1 1 d . . .
H49A H 0.2085 0.7548 0.7526 0.017 Uiso 1 1 calc R . .
H49B H 0.2957 0.7773 0.8081 0.017 Uiso 1 1 calc R . .
C50 C 0.36682(18) 0.82475(16) 0.61141(17) 0.0186(6) Uani 1 1 d . . .
C51 C 0.3335(2) 0.88585(17) 0.58241(18) 0.0243(7) Uani 1 1 d . . .
H51 H 0.3164 0.9147 0.6105 0.029 Uiso 1 1 calc R . .
C52 C 0.3260(2) 0.9036(2) 0.5114(2) 0.0331(8) Uani 1 1 d . . .
H52 H 0.3024 0.9440 0.4913 0.040 Uiso 1 1 calc R . .
C53 C 0.3534(2) 0.8613(2) 0.47055(18) 0.0339(9) Uani 1 1 d . . .
H53 H 0.3491 0.8738 0.4233 0.041 Uiso 1 1 calc R . .
C54 C 0.3869(2) 0.8013(2) 0.4990(2) 0.0320(8) Uani 1 1 d . . .
H54 H 0.4055 0.7734 0.4712 0.038 Uiso 1 1 calc R . .
C55 C 0.3929(2) 0.78211(18) 0.56890(19) 0.0256(7) Uani 1 1 d . . .
H55 H 0.4143 0.7408 0.5876 0.031 Uiso 1 1 calc R . .
C56 C 0.43021(17) 0.86835(13) 0.76266(15) 0.0141(5) Uani 1 1 d . . .
C57 C 0.39624(19) 0.90671(15) 0.80249(17) 0.0194(6) Uani 1 1 d . . .
H57 H 0.3439 0.8979 0.7992 0.023 Uiso 1 1 calc R . .
C58 C 0.4410(2) 0.95828(16) 0.84719(18) 0.0250(7) Uani 1 1 d . . .
H58 H 0.4182 0.9839 0.8736 0.030 Uiso 1 1 calc R . .
C59 C 0.5188(2) 0.97176(16) 0.85275(18) 0.0247(7) Uani 1 1 d . . .
H59 H 0.5482 1.0063 0.8828 0.030 Uiso 1 1 calc R . .
C60 C 0.5528(2) 0.93400(16) 0.81367(19) 0.0244(7) Uani 1 1 d . . .
H60 H 0.6053 0.9429 0.8176 0.029 Uiso 1 1 calc R . .
C61 C 0.50869(18) 0.88269(16) 0.76847(18) 0.0208(6) Uani 1 1 d . . .
H61 H 0.5317 0.8576 0.7418 0.025 Uiso 1 1 calc R . .
C62 C 0.30169(17) 0.62358(14) 0.81666(17) 0.0162(6) Uani 1 1 d . . .
C63 C 0.30731(19) 0.64685(15) 0.88549(17) 0.0206(6) Uani 1 1 d . . .
H63 H 0.3134 0.6920 0.8961 0.025 Uiso 1 1 calc R . .
C64 C 0.3038(2) 0.60238(17) 0.93821(18) 0.0252(7) Uani 1 1 d . . .
H64 H 0.3060 0.6180 0.9838 0.030 Uiso 1 1 calc R . .
C65 C 0.2972(2) 0.53515(17) 0.92378(19) 0.0278(7) Uani 1 1 d . . .
H65 H 0.2948 0.5057 0.9595 0.033 Uiso 1 1 calc R . .
C66 C 0.2940(2) 0.51157(16) 0.8560(2) 0.0272(7) Uani 1 1 d . . .
H66 H 0.2910 0.4662 0.8467 0.033 Uiso 1 1 calc R . .
C67 C 0.29539(19) 0.55562(15) 0.80216(18) 0.0214(6) Uani 1 1 d . . .
H67 H 0.2921 0.5399 0.7563 0.026 Uiso 1 1 calc R . .
C68 C 0.22822(18) 0.65027(14) 0.66037(17) 0.0172(6) Uani 1 1 d . . .
C69 C 0.14993(18) 0.63914(15) 0.65716(18) 0.0208(6) Uani 1 1 d . . .
H69 H 0.1401 0.6420 0.7004 0.025 Uiso 1 1 calc R . .
C70 C 0.0870(2) 0.62389(17) 0.5906(2) 0.0263(7) Uani 1 1 d . . .
H70 H 0.0349 0.6171 0.5890 0.032 Uiso 1 1 calc R . .
C71 C 0.1011(2) 0.61862(18) 0.5264(2) 0.0320(8) Uani 1 1 d . . .
H71 H 0.0583 0.6091 0.4814 0.038 Uiso 1 1 calc R . .
C72 C 0.1789(2) 0.62750(19) 0.5284(2) 0.0344(8) Uani 1 1 d . . .
H72 H 0.1886 0.6225 0.4853 0.041 Uiso 1 1 calc R . .
C73 C 0.2422(2) 0.64400(17) 0.59539(19) 0.0262(7) Uani 1 1 d . . .
H73 H 0.2941 0.6509 0.5967 0.031 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
C3 Fe1 C4 93.64(15) . . ?
C3 Fe1 C2 91.51(14) . . ?
C4 Fe1 C2 88.69(13) . . ?
C3 Fe1 C1 88.25(14) . . ?
C4 Fe1 C1 86.55(13) . . ?
C2 Fe1 C1 175.21(13) . . ?
C3 Fe1 S2 170.86(11) . . ?
C4 Fe1 S2 94.42(10) . . ?
C2 Fe1 S2 92.96(9) . . ?
C1 Fe1 S2 87.96(9) . . ?
C3 Fe1 S1 90.66(12) . . ?
C4 Fe1 S1 175.41(11) . . ?
C2 Fe1 S1 92.82(9) . . ?
C1 Fe1 S1 91.97(9) . . ?
S2 Fe1 S1 81.17(3) . . ?
C3 Fe1 Ni1 120.91(11) . . ?
C4 Fe1 Ni1 126.10(10) . . ?
C2 Fe1 Ni1 126.09(9) . . ?
C1 Fe1 Ni1 57.74(9) . . ?
S2 Fe1 Ni1 50.31(2) . . ?
S1 Fe1 Ni1 49.80(2) . . ?
C43 Fe2 C44 94.72(19) . . ?
C43 Fe2 C42 91.56(16) . . ?
C44 Fe2 C42 89.96(15) . . ?
C43 Fe2 C41 86.62(15) . . ?
C44 Fe2 C41 89.14(14) . . ?
C42 Fe2 C41 177.89(15) . . ?
C43 Fe2 S4 92.09(15) . . ?
C44 Fe2 S4 172.37(12) . . ?
C42 Fe2 S4 93.31(11) . . ?
C41 Fe2 S4 87.81(10) . . ?
C43 Fe2 S3 173.74(14) . . ?
C44 Fe2 S3 90.85(12) . . ?
C42 Fe2 S3 91.32(11) . . ?
C41 Fe2 S3 90.60(10) . . ?
S4 Fe2 S3 82.19(3) . . ?
C43 Fe2 Ni2 124.18(13) . . ?
C44 Fe2 Ni2 122.68(11) . . ?
C42 Fe2 Ni2 124.43(11) . . ?
C41 Fe2 Ni2 57.60(10) . . ?
S4 Fe2 Ni2 50.04(2) . . ?
S3 Fe2 Ni2 49.87(2) . . ?
P1 Ni1 P2 87.00(3) . . ?
P1 Ni1 S1 90.13(3) . . ?
P2 Ni1 S1 175.25(3) . . ?
P1 Ni1 S2 172.28(3) . . ?
P2 Ni1 S2 96.67(3) . . ?
S1 Ni1 S2 86.64(3) . . ?
P1 Ni1 C1 92.41(7) . . ?
P2 Ni1 C1 99.61(7) . . ?
S1 Ni1 C1 84.28(7) . . ?
S2 Ni1 C1 80.30(7) . . ?
P1 Ni1 Fe1 118.82(3) . . ?
P2 Ni1 Fe1 130.67(3) . . ?
S1 Ni1 Fe1 54.08(2) . . ?
S2 Ni1 Fe1 53.83(2) . . ?
C1 Ni1 Fe1 43.41(7) . . ?
P4 Ni2 P3 86.70(3) . . ?
P4 Ni2 S3 178.77(3) . . ?
P3 Ni2 S3 94.50(3) . . ?
P4 Ni2 S4 91.75(3) . . ?
P3 Ni2 S4 178.43(3) . . ?
S3 Ni2 S4 87.05(3) . . ?
P4 Ni2 C41 97.46(8) . . ?
P3 Ni2 C41 100.25(8) . . ?
S3 Ni2 C41 82.57(8) . . ?
S4 Ni2 C41 79.69(8) . . ?
P4 Ni2 Fe2 125.75(3) . . ?
P3 Ni2 Fe2 127.82(3) . . ?
S3 Ni2 Fe2 53.56(2) . . ?
S4 Ni2 Fe2 53.08(3) . . ?
C41 Ni2 Fe2 43.21(7) . . ?
C5 S1 Ni1 108.89(12) . . ?
C5 S1 Fe1 108.24(11) . . ?
Ni1 S1 Fe1 76.12(3) . . ?
C7 S2 Ni1 109.41(10) . . ?
C7 S2 Fe1 108.50(12) . . ?
Ni1 S2 Fe1 75.85(3) . . ?
C47 S3 Ni2 107.73(11) . . ?
C47 S3 Fe2 107.84(13) . . ?
Ni2 S3 Fe2 76.57(3) . . ?
C45 S4 Ni2 107.80(13) . . ?
C45 S4 Fe2 108.20(12) . . ?
Ni2 S4 Fe2 76.88(3) . . ?
C10 P1 C16 105.05(13) . . ?
C10 P1 C8 108.16(13) . . ?
C16 P1 C8 102.56(13) . . ?
C10 P1 Ni1 117.46(10) . . ?
C16 P1 Ni1 115.76(10) . . ?
C8 P1 Ni1 106.68(9) . . ?
C28 P2 C22 103.75(13) . . ?
C28 P2 C9 105.46(13) . . ?
C22 P2 C9 103.97(13) . . ?
C28 P2 Ni1 117.16(10) . . ?
C22 P2 Ni1 117.64(10) . . ?
C9 P2 Ni1 107.52(9) . . ?
C50 P3 C56 103.84(14) . . ?
C50 P3 C48 104.74(14) . . ?
C56 P3 C48 105.72(13) . . ?
C50 P3 Ni2 116.48(11) . . ?
C56 P3 Ni2 116.53(9) . . ?
C48 P3 Ni2 108.44(9) . . ?
C68 P4 C62 104.43(14) . . ?
C68 P4 C49 101.94(13) . . ?
C62 P4 C49 107.78(13) . . ?
C68 P4 Ni2 114.64(10) . . ?
C62 P4 Ni2 119.70(10) . . ?
C49 P4 Ni2 106.80(9) . . ?
N1 C1 Fe1 169.9(3) . . ?
N1 C1 Ni1 111.1(2) . . ?
Fe1 C1 Ni1 78.85(10) . . ?
N2 C2 Fe1 175.9(3) . . ?
O1 C3 Fe1 179.0(3) . . ?
O2 C4 Fe1 178.7(3) . . ?
C6 C5 S1 115.6(2) . . ?
C6 C5 H5A 108.4 . . ?
S1 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
S1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 114.8(3) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 S2 114.5(2) . . ?
C6 C7 H7A 108.6 . . ?
S2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
S2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 P1 105.23(18) . . ?
C9 C8 H8A 110.7 . . ?
P1 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
P1 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 P2 108.42(19) . . ?
C8 C9 H9A 110.0 . . ?
P2 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
P2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C15 C10 C11 119.8(3) . . ?
C15 C10 P1 120.6(2) . . ?
C11 C10 P1 119.5(2) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 P1 121.3(2) . . ?
C21 C16 P1 119.3(2) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C27 119.0(3) . . ?
C23 C22 P2 121.8(2) . . ?
C27 C22 P2 119.2(2) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 P2 122.4(2) . . ?
C33 C28 P2 118.8(2) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
N3 C41 Fe2 171.5(3) . . ?
N3 C41 Ni2 109.1(2) . . ?
Fe2 C41 Ni2 79.19(12) . . ?
N4 C42 Fe2 178.0(3) . . ?
O3 C43 Fe2 178.3(4) . . ?
O4 C44 Fe2 179.4(4) . . ?
C46 C45 S4 115.6(2) . . ?
C46 C45 H45A 108.4 . . ?
S4 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
S4 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 115.5(3) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 S3 115.0(2) . . ?
C46 C47 H47A 108.5 . . ?
S3 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
S3 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 P3 108.30(19) . . ?
C49 C48 H48A 110.0 . . ?
P3 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
P3 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 P4 105.73(19) . . ?
C48 C49 H49A 110.6 . . ?
P4 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
P4 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C55 119.6(3) . . ?
C51 C50 P3 120.2(2) . . ?
C55 C50 P3 120.3(3) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C61 C56 C57 119.1(3) . . ?
C61 C56 P3 118.9(2) . . ?
C57 C56 P3 122.0(2) . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
C63 C62 C67 119.8(3) . . ?
C63 C62 P4 121.1(2) . . ?
C67 C62 P4 119.0(2) . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C73 C68 C69 118.8(3) . . ?
C73 C68 P4 121.6(2) . . ?
C69 C68 P4 119.4(2) . . ?
C70 C69 C68 120.8(3) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C69 120.1(3) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C73 119.5(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C68 C73 C72 120.5(3) . . ?
C68 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
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 C3 1.785(3) . ?
Fe1 C4 1.790(3) . ?
Fe1 C2 1.920(3) . ?
Fe1 C1 1.968(3) . ?
Fe1 S2 2.3388(8) . ?
Fe1 S1 2.3434(9) . ?
Fe1 Ni1 2.8091(6) . ?
Fe2 C43 1.789(4) . ?
Fe2 C44 1.793(4) . ?
Fe2 C42 1.922(3) . ?
Fe2 C41 1.972(3) . ?
Fe2 S4 2.3228(10) . ?
Fe2 S3 2.3404(10) . ?
Fe2 Ni2 2.8294(6) . ?
Ni1 P1 2.1809(8) . ?
Ni1 P2 2.1961(8) . ?
Ni1 S1 2.2103(8) . ?
Ni1 S2 2.2294(8) . ?
Ni1 C1 2.421(3) . ?
Ni2 P4 2.1640(8) . ?
Ni2 P3 2.1921(8) . ?
Ni2 S3 2.2241(8) . ?
Ni2 S4 2.2269(9) . ?
Ni2 C41 2.432(3) . ?
S1 C5 1.829(3) . ?
S2 C7 1.832(3) . ?
S3 C47 1.831(3) . ?
S4 C45 1.813(4) . ?
P1 C10 1.808(3) . ?
P1 C16 1.811(3) . ?
P1 C8 1.828(3) . ?
P2 C28 1.819(3) . ?
P2 C22 1.822(3) . ?
P2 C9 1.840(3) . ?
P3 C50 1.810(3) . ?
P3 C56 1.818(3) . ?
P3 C48 1.837(3) . ?
P4 C68 1.809(3) . ?
P4 C62 1.810(3) . ?
P4 C49 1.832(3) . ?
N1 C1 1.153(4) . ?
N2 C2 1.149(4) . ?
N3 C41 1.150(4) . ?
N4 C42 1.153(4) . ?
O1 C3 1.136(4) . ?
O2 C4 1.131(4) . ?
O3 C43 1.133(5) . ?
O4 C44 1.127(4) . ?
C5 C6 1.510(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.511(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.391(4) . ?
C10 C11 1.402(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.384(4) . ?
C16 C21 1.395(4) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.399(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.392(4) . ?
C28 C33 1.395(4) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C45 C46 1.519(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.522(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.523(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.389(5) . ?
C50 C55 1.397(4) . ?
C51 C52 1.387(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.384(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.394(4) . ?
C56 C57 1.395(4) . ?
C57 C58 1.391(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.380(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.378(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.387(4) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.390(4) . ?
C62 C67 1.395(4) . ?
C63 C64 1.386(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.387(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.384(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C73 1.393(4) . ?
C68 C69 1.396(4) . ?
C69 C70 1.380(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.378(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.388(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.393(5) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
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
C3 Fe1 Ni1 P1 -5.94(13) . . . . ?
C4 Fe1 Ni1 P1 115.95(12) . . . . ?
C2 Fe1 Ni1 P1 -124.27(12) . . . . ?
C1 Fe1 Ni1 P1 59.22(10) . . . . ?
S2 Fe1 Ni1 P1 177.19(4) . . . . ?
S1 Fe1 Ni1 P1 -66.71(4) . . . . ?
C3 Fe1 Ni1 P2 -119.14(13) . . . . ?
C4 Fe1 Ni1 P2 2.75(13) . . . . ?
C2 Fe1 Ni1 P2 122.53(12) . . . . ?
C1 Fe1 Ni1 P2 -53.98(10) . . . . ?
S2 Fe1 Ni1 P2 63.99(4) . . . . ?
S1 Fe1 Ni1 P2 -179.91(4) . . . . ?
C3 Fe1 Ni1 S1 60.77(13) . . . . ?
C4 Fe1 Ni1 S1 -177.35(13) . . . . ?
C2 Fe1 Ni1 S1 -57.56(12) . . . . ?
C1 Fe1 Ni1 S1 125.92(10) . . . . ?
S2 Fe1 Ni1 S1 -116.10(4) . . . . ?
C3 Fe1 Ni1 S2 176.87(13) . . . . ?
C4 Fe1 Ni1 S2 -61.24(12) . . . . ?
C2 Fe1 Ni1 S2 58.54(11) . . . . ?
C1 Fe1 Ni1 S2 -117.97(10) . . . . ?
S1 Fe1 Ni1 S2 116.10(4) . . . . ?
C3 Fe1 Ni1 C1 -65.16(16) . . . . ?
C4 Fe1 Ni1 C1 56.73(16) . . . . ?
C2 Fe1 Ni1 C1 176.51(15) . . . . ?
S2 Fe1 Ni1 C1 117.97(10) . . . . ?
S1 Fe1 Ni1 C1 -125.92(10) . . . . ?
C43 Fe2 Ni2 P4 1.17(18) . . . . ?
C44 Fe2 Ni2 P4 -122.45(13) . . . . ?
C42 Fe2 Ni2 P4 121.52(13) . . . . ?
C41 Fe2 Ni2 P4 -57.81(11) . . . . ?
S4 Fe2 Ni2 P4 60.41(4) . . . . ?
S3 Fe2 Ni2 P4 178.74(4) . . . . ?
C43 Fe2 Ni2 P3 119.14(18) . . . . ?
C44 Fe2 Ni2 P3 -4.48(14) . . . . ?
C42 Fe2 Ni2 P3 -120.51(13) . . . . ?
C41 Fe2 Ni2 P3 60.17(11) . . . . ?
S4 Fe2 Ni2 P3 178.38(5) . . . . ?
S3 Fe2 Ni2 P3 -63.29(4) . . . . ?
C43 Fe2 Ni2 S3 -177.57(18) . . . . ?
C44 Fe2 Ni2 S3 58.81(13) . . . . ?
C42 Fe2 Ni2 S3 -57.22(13) . . . . ?
C41 Fe2 Ni2 S3 123.45(11) . . . . ?
S4 Fe2 Ni2 S3 -118.33(4) . . . . ?
C43 Fe2 Ni2 S4 -59.24(18) . . . . ?
C44 Fe2 Ni2 S4 177.14(14) . . . . ?
C42 Fe2 Ni2 S4 61.11(13) . . . . ?
C41 Fe2 Ni2 S4 -118.21(11) . . . . ?
S3 Fe2 Ni2 S4 118.33(4) . . . . ?
C43 Fe2 Ni2 C41 59.0(2) . . . . ?
C44 Fe2 Ni2 C41 -64.65(17) . . . . ?
C42 Fe2 Ni2 C41 179.32(17) . . . . ?
S4 Fe2 Ni2 C41 118.21(11) . . . . ?
S3 Fe2 Ni2 C41 -123.45(11) . . . . ?
P1 Ni1 S1 C5 -128.74(12) . . . . ?
P2 Ni1 S1 C5 -76.0(4) . . . . ?
S2 Ni1 S1 C5 58.27(12) . . . . ?
C1 Ni1 S1 C5 138.85(13) . . . . ?
Fe1 Ni1 S1 C5 104.84(12) . . . . ?
P1 Ni1 S1 Fe1 126.42(3) . . . . ?
P2 Ni1 S1 Fe1 179(96) . . . . ?
S2 Ni1 S1 Fe1 -46.57(3) . . . . ?
C1 Ni1 S1 Fe1 34.01(7) . . . . ?
C3 Fe1 S1 C5 122.84(16) . . . . ?
C4 Fe1 S1 C5 -77.8(13) . . . . ?
C2 Fe1 S1 C5 31.29(16) . . . . ?
C1 Fe1 S1 C5 -148.89(15) . . . . ?
S2 Fe1 S1 C5 -61.27(13) . . . . ?
Ni1 Fe1 S1 C5 -105.65(13) . . . . ?
C3 Fe1 S1 Ni1 -131.52(10) . . . . ?
C4 Fe1 S1 Ni1 27.8(13) . . . . ?
C2 Fe1 S1 Ni1 136.94(9) . . . . ?
C1 Fe1 S1 Ni1 -43.25(9) . . . . ?
S2 Fe1 S1 Ni1 44.38(3) . . . . ?
P1 Ni1 S2 C7 -123.6(3) . . . . ?
P2 Ni1 S2 C7 118.38(12) . . . . ?
S1 Ni1 S2 C7 -58.20(12) . . . . ?
C1 Ni1 S2 C7 -142.96(14) . . . . ?
Fe1 Ni1 S2 C7 -104.95(12) . . . . ?
P1 Ni1 S2 Fe1 -18.6(2) . . . . ?
P2 Ni1 S2 Fe1 -136.66(3) . . . . ?
S1 Ni1 S2 Fe1 46.76(3) . . . . ?
C1 Ni1 S2 Fe1 -38.01(7) . . . . ?
C3 Fe1 S2 C7 88.9(7) . . . . ?
C4 Fe1 S2 C7 -119.18(14) . . . . ?
C2 Fe1 S2 C7 -30.27(14) . . . . ?
C1 Fe1 S2 C7 154.44(13) . . . . ?
S1 Fe1 S2 C7 62.13(11) . . . . ?
Ni1 Fe1 S2 C7 106.09(11) . . . . ?
C3 Fe1 S2 Ni1 -17.1(7) . . . . ?
C4 Fe1 S2 Ni1 134.73(10) . . . . ?
C2 Fe1 S2 Ni1 -136.35(9) . . . . ?
C1 Fe1 S2 Ni1 48.36(9) . . . . ?
S1 Fe1 S2 Ni1 -43.96(2) . . . . ?
P4 Ni2 S3 C47 48.2(17) . . . . ?
P3 Ni2 S3 C47 -120.33(13) . . . . ?
S4 Ni2 S3 C47 59.93(13) . . . . ?
C41 Ni2 S3 C47 139.90(15) . . . . ?
Fe2 Ni2 S3 C47 104.73(13) . . . . ?
P4 Ni2 S3 Fe2 -56.5(17) . . . . ?
P3 Ni2 S3 Fe2 134.94(3) . . . . ?
S4 Ni2 S3 Fe2 -44.80(3) . . . . ?
C41 Ni2 S3 Fe2 35.17(8) . . . . ?
C43 Fe2 S3 C47 -85.8(13) . . . . ?
C44 Fe2 S3 C47 121.46(15) . . . . ?
C42 Fe2 S3 C47 31.48(15) . . . . ?
C41 Fe2 S3 C47 -149.38(15) . . . . ?
S4 Fe2 S3 C47 -61.68(11) . . . . ?
Ni2 Fe2 S3 C47 -104.60(12) . . . . ?
C43 Fe2 S3 Ni2 18.8(13) . . . . ?
C44 Fe2 S3 Ni2 -133.94(10) . . . . ?
C42 Fe2 S3 Ni2 136.08(10) . . . . ?
C41 Fe2 S3 Ni2 -44.79(9) . . . . ?
S4 Fe2 S3 Ni2 42.92(3) . . . . ?
P4 Ni2 S4 C45 119.73(12) . . . . ?
P3 Ni2 S4 C45 129.3(14) . . . . ?
S3 Ni2 S4 C45 -60.02(12) . . . . ?
C41 Ni2 S4 C45 -143.00(14) . . . . ?
Fe2 Ni2 S4 C45 -105.18(12) . . . . ?
P4 Ni2 S4 Fe2 -135.09(3) . . . . ?
P3 Ni2 S4 Fe2 -125.5(14) . . . . ?
S3 Ni2 S4 Fe2 45.16(3) . . . . ?
C41 Ni2 S4 Fe2 -37.82(8) . . . . ?
C43 Fe2 S4 C45 -120.64(18) . . . . ?
C44 Fe2 S4 C45 86.3(8) . . . . ?
C42 Fe2 S4 C45 -28.96(17) . . . . ?
C41 Fe2 S4 C45 152.83(16) . . . . ?
S3 Fe2 S4 C45 61.92(13) . . . . ?
Ni2 Fe2 S4 C45 104.71(14) . . . . ?
C43 Fe2 S4 Ni2 134.65(12) . . . . ?
C44 Fe2 S4 Ni2 -18.4(8) . . . . ?
C42 Fe2 S4 Ni2 -133.67(11) . . . . ?
C41 Fe2 S4 Ni2 48.12(10) . . . . ?
S3 Fe2 S4 Ni2 -42.79(3) . . . . ?
P2 Ni1 P1 C10 143.96(11) . . . . ?
S1 Ni1 P1 C10 -39.83(11) . . . . ?
S2 Ni1 P1 C10 25.4(3) . . . . ?
C1 Ni1 P1 C10 44.46(13) . . . . ?
Fe1 Ni1 P1 C10 8.23(12) . . . . ?
P2 Ni1 P1 C16 -90.90(11) . . . . ?
S1 Ni1 P1 C16 85.32(11) . . . . ?
S2 Ni1 P1 C16 150.5(2) . . . . ?
C1 Ni1 P1 C16 169.60(13) . . . . ?
Fe1 Ni1 P1 C16 133.37(11) . . . . ?
P2 Ni1 P1 C8 22.47(10) . . . . ?
S1 Ni1 P1 C8 -161.31(10) . . . . ?
S2 Ni1 P1 C8 -96.1(3) . . . . ?
C1 Ni1 P1 C8 -77.03(12) . . . . ?
Fe1 Ni1 P1 C8 -113.25(10) . . . . ?
P1 Ni1 P2 C28 -115.06(11) . . . . ?
S1 Ni1 P2 C28 -167.9(4) . . . . ?
S2 Ni1 P2 C28 58.12(11) . . . . ?
C1 Ni1 P2 C28 -23.12(13) . . . . ?
Fe1 Ni1 P2 C28 11.19(12) . . . . ?
P1 Ni1 P2 C22 120.17(11) . . . . ?
S1 Ni1 P2 C22 67.3(4) . . . . ?
S2 Ni1 P2 C22 -66.65(11) . . . . ?
C1 Ni1 P2 C22 -147.89(12) . . . . ?
Fe1 Ni1 P2 C22 -113.57(11) . . . . ?
P1 Ni1 P2 C9 3.37(10) . . . . ?
S1 Ni1 P2 C9 -49.5(4) . . . . ?
S2 Ni1 P2 C9 176.55(10) . . . . ?
C1 Ni1 P2 C9 95.31(12) . . . . ?
Fe1 Ni1 P2 C9 129.62(10) . . . . ?
P4 Ni2 P3 C50 -118.58(11) . . . . ?
S3 Ni2 P3 C50 61.18(11) . . . . ?
S4 Ni2 P3 C50 -128.2(14) . . . . ?
C41 Ni2 P3 C50 144.43(13) . . . . ?
Fe2 Ni2 P3 C50 107.30(11) . . . . ?
P4 Ni2 P3 C56 118.24(11) . . . . ?
S3 Ni2 P3 C56 -62.01(11) . . . . ?
S4 Ni2 P3 C56 108.7(14) . . . . ?
C41 Ni2 P3 C56 21.24(13) . . . . ?
Fe2 Ni2 P3 C56 -15.88(11) . . . . ?
P4 Ni2 P3 C48 -0.82(10) . . . . ?
S3 Ni2 P3 C48 178.93(10) . . . . ?
S4 Ni2 P3 C48 -10.4(15) . . . . ?
C41 Ni2 P3 C48 -97.81(13) . . . . ?
Fe2 Ni2 P3 C48 -134.94(10) . . . . ?
P3 Ni2 P4 C68 87.99(11) . . . . ?
S3 Ni2 P4 C68 -80.6(17) . . . . ?
S4 Ni2 P4 C68 -92.27(11) . . . . ?
C41 Ni2 P4 C68 -172.09(13) . . . . ?
Fe2 Ni2 P4 C68 -136.34(10) . . . . ?
P3 Ni2 P4 C62 -146.74(12) . . . . ?
S3 Ni2 P4 C62 44.7(17) . . . . ?
S4 Ni2 P4 C62 32.99(12) . . . . ?
C41 Ni2 P4 C62 -46.83(14) . . . . ?
Fe2 Ni2 P4 C62 -11.08(12) . . . . ?
P3 Ni2 P4 C49 -24.10(10) . . . . ?
S3 Ni2 P4 C49 167.3(17) . . . . ?
S4 Ni2 P4 C49 155.63(10) . . . . ?
C41 Ni2 P4 C49 75.81(12) . . . . ?
Fe2 Ni2 P4 C49 111.56(10) . . . . ?
C3 Fe1 C1 N1 -61.5(15) . . . . ?
C4 Fe1 C1 N1 32.2(15) . . . . ?
C2 Fe1 C1 N1 26(3) . . . . ?
S2 Fe1 C1 N1 126.8(15) . . . . ?
S1 Fe1 C1 N1 -152.1(15) . . . . ?
Ni1 Fe1 C1 N1 169.6(16) . . . . ?
C3 Fe1 C1 Ni1 128.84(13) . . . . ?
C4 Fe1 C1 Ni1 -137.41(12) . . . . ?
C2 Fe1 C1 Ni1 -144.0(15) . . . . ?
S2 Fe1 C1 Ni1 -42.85(5) . . . . ?
S1 Fe1 C1 Ni1 38.24(6) . . . . ?
P1 Ni1 C1 N1 50.8(2) . . . . ?
P2 Ni1 C1 N1 -36.5(2) . . . . ?
S1 Ni1 C1 N1 140.7(2) . . . . ?
S2 Ni1 C1 N1 -131.7(2) . . . . ?
Fe1 Ni1 C1 N1 -178.1(3) . . . . ?
P1 Ni1 C1 Fe1 -131.12(7) . . . . ?
P2 Ni1 C1 Fe1 141.52(7) . . . . ?
S1 Ni1 C1 Fe1 -41.23(7) . . . . ?
S2 Ni1 C1 Fe1 46.33(7) . . . . ?
C3 Fe1 C2 N2 91(4) . . . . ?
C4 Fe1 C2 N2 -2(4) . . . . ?
C1 Fe1 C2 N2 4(5) . . . . ?
S2 Fe1 C2 N2 -96(4) . . . . ?
S1 Fe1 C2 N2 -178(100) . . . . ?
Ni1 Fe1 C2 N2 -138(4) . . . . ?
C4 Fe1 C3 O1 -149(18) . . . . ?
C2 Fe1 C3 O1 122(18) . . . . ?
C1 Fe1 C3 O1 -63(18) . . . . ?
S2 Fe1 C3 O1 3(18) . . . . ?
S1 Fe1 C3 O1 29(18) . . . . ?
Ni1 Fe1 C3 O1 -12(18) . . . . ?
C3 Fe1 C4 O2 4(14) . . . . ?
C2 Fe1 C4 O2 96(14) . . . . ?
C1 Fe1 C4 O2 -84(14) . . . . ?
S2 Fe1 C4 O2 -171(100) . . . . ?
S1 Fe1 C4 O2 -155(13) . . . . ?
Ni1 Fe1 C4 O2 -129(14) . . . . ?
Ni1 S1 C5 C6 -10.2(3) . . . . ?
Fe1 S1 C5 C6 70.9(3) . . . . ?
S1 C5 C6 C7 -63.1(3) . . . . ?
C5 C6 C7 S2 63.1(3) . . . . ?
Ni1 S2 C7 C6 9.1(3) . . . . ?
Fe1 S2 C7 C6 -71.9(3) . . . . ?
C10 P1 C8 C9 -176.11(18) . . . . ?
C16 P1 C8 C9 73.2(2) . . . . ?
Ni1 P1 C8 C9 -48.89(19) . . . . ?
P1 C8 C9 P2 52.1(2) . . . . ?
C28 P2 C9 C8 91.2(2) . . . . ?
C22 P2 C9 C8 -160.01(19) . . . . ?
Ni1 P2 C9 C8 -34.6(2) . . . . ?
C16 P1 C10 C15 138.5(3) . . . . ?
C8 P1 C10 C15 29.5(3) . . . . ?
Ni1 P1 C10 C15 -91.2(3) . . . . ?
C16 P1 C10 C11 -46.4(3) . . . . ?
C8 P1 C10 C11 -155.4(2) . . . . ?
Ni1 P1 C10 C11 83.9(2) . . . . ?
C15 C10 C11 C12 1.7(5) . . . . ?
P1 C10 C11 C12 -173.4(2) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C13 C14 C15 C10 -1.2(5) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
P1 C10 C15 C14 174.3(3) . . . . ?
C10 P1 C16 C17 138.6(3) . . . . ?
C8 P1 C16 C17 -108.4(3) . . . . ?
Ni1 P1 C16 C17 7.3(3) . . . . ?
C10 P1 C16 C21 -47.2(3) . . . . ?
C8 P1 C16 C21 65.8(3) . . . . ?
Ni1 P1 C16 C21 -178.5(2) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
P1 C16 C17 C18 174.0(3) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C16 -0.8(5) . . . . ?
C17 C16 C21 C20 1.1(5) . . . . ?
P1 C16 C21 C20 -173.3(2) . . . . ?
C28 P2 C22 C23 -119.7(3) . . . . ?
C9 P2 C22 C23 130.2(3) . . . . ?
Ni1 P2 C22 C23 11.5(3) . . . . ?
C28 P2 C22 C27 60.1(3) . . . . ?
C9 P2 C22 C27 -50.0(3) . . . . ?
Ni1 P2 C22 C27 -168.7(2) . . . . ?
C27 C22 C23 C24 -0.1(5) . . . . ?
P2 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C22 1.5(5) . . . . ?
C23 C22 C27 C26 -1.2(5) . . . . ?
P2 C22 C27 C26 179.0(3) . . . . ?
C22 P2 C28 C29 -110.9(3) . . . . ?
C9 P2 C28 C29 -1.9(3) . . . . ?
Ni1 P2 C28 C29 117.7(2) . . . . ?
C22 P2 C28 C33 69.2(3) . . . . ?
C9 P2 C28 C33 178.2(2) . . . . ?
Ni1 P2 C28 C33 -62.3(3) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
P2 C28 C29 C30 -179.6(2) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C28 1.1(5) . . . . ?
C29 C28 C33 C32 -1.2(5) . . . . ?
P2 C28 C33 C32 178.8(3) . . . . ?
C43 Fe2 C41 N3 31.7(19) . . . . ?
C44 Fe2 C41 N3 -63.1(19) . . . . ?
C42 Fe2 C41 N3 2(5) . . . . ?
S4 Fe2 C41 N3 123.9(19) . . . . ?
S3 Fe2 C41 N3 -153.9(19) . . . . ?
Ni2 Fe2 C41 N3 166(2) . . . . ?
C43 Fe2 C41 Ni2 -134.75(16) . . . . ?
C44 Fe2 C41 Ni2 130.47(13) . . . . ?
C42 Fe2 C41 Ni2 -165(4) . . . . ?
S4 Fe2 C41 Ni2 -42.53(6) . . . . ?
S3 Fe2 C41 Ni2 39.64(6) . . . . ?
P4 Ni2 C41 N3 -41.7(3) . . . . ?
P3 Ni2 C41 N3 46.2(3) . . . . ?
S3 Ni2 C41 N3 139.5(3) . . . . ?
S4 Ni2 C41 N3 -132.2(3) . . . . ?
Fe2 Ni2 C41 N3 -177.9(3) . . . . ?
P4 Ni2 C41 Fe2 136.16(8) . . . . ?
P3 Ni2 C41 Fe2 -135.86(7) . . . . ?
S3 Ni2 C41 Fe2 -42.60(8) . . . . ?
S4 Ni2 C41 Fe2 45.73(7) . . . . ?
C43 Fe2 C42 N4 -126(11) . . . . ?
C44 Fe2 C42 N4 -31(11) . . . . ?
C41 Fe2 C42 N4 -96(11) . . . . ?
S4 Fe2 C42 N4 142(11) . . . . ?
S3 Fe2 C42 N4 60(11) . . . . ?
Ni2 Fe2 C42 N4 100(11) . . . . ?
C44 Fe2 C43 O3 66(16) . . . . ?
C42 Fe2 C43 O3 156(16) . . . . ?
C41 Fe2 C43 O3 -23(16) . . . . ?
S4 Fe2 C43 O3 -111(16) . . . . ?
S3 Fe2 C43 O3 -87(16) . . . . ?
Ni2 Fe2 C43 O3 -69(16) . . . . ?
C43 Fe2 C44 O4 -155(100) . . . . ?
C42 Fe2 C44 O4 114(40) . . . . ?
C41 Fe2 C44 O4 -68(40) . . . . ?
S4 Fe2 C44 O4 -2(40) . . . . ?
S3 Fe2 C44 O4 22(40) . . . . ?
Ni2 Fe2 C44 O4 -19(40) . . . . ?
Ni2 S4 C45 C46 10.8(3) . . . . ?
Fe2 S4 C45 C46 -70.8(3) . . . . ?
S4 C45 C46 C47 62.2(3) . . . . ?
C45 C46 C47 S3 -61.9(4) . . . . ?
Ni2 S3 C47 C46 -11.0(3) . . . . ?
Fe2 S3 C47 C46 70.2(3) . . . . ?
C50 P3 C48 C49 156.42(19) . . . . ?
C56 P3 C48 C49 -94.3(2) . . . . ?
Ni2 P3 C48 C49 31.4(2) . . . . ?
P3 C48 C49 P4 -50.0(2) . . . . ?
C68 P4 C49 C48 -71.2(2) . . . . ?
C62 P4 C49 C48 179.18(18) . . . . ?
Ni2 P4 C49 C48 49.36(19) . . . . ?
C56 P3 C50 C51 -54.0(3) . . . . ?
C48 P3 C50 C51 56.7(3) . . . . ?
Ni2 P3 C50 C51 176.5(2) . . . . ?
C56 P3 C50 C55 126.7(3) . . . . ?
C48 P3 C50 C55 -122.6(3) . . . . ?
Ni2 P3 C50 C55 -2.9(3) . . . . ?
C55 C50 C51 C52 0.5(5) . . . . ?
P3 C50 C51 C52 -178.8(3) . . . . ?
C50 C51 C52 C53 -1.7(5) . . . . ?
C51 C52 C53 C54 1.2(5) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C53 C54 C55 C50 -1.7(5) . . . . ?
C51 C50 C55 C54 1.1(5) . . . . ?
P3 C50 C55 C54 -179.5(2) . . . . ?
C50 P3 C56 C61 -61.7(3) . . . . ?
C48 P3 C56 C61 -171.6(2) . . . . ?
Ni2 P3 C56 C61 67.8(3) . . . . ?
C50 P3 C56 C57 118.3(3) . . . . ?
C48 P3 C56 C57 8.3(3) . . . . ?
Ni2 P3 C56 C57 -112.2(2) . . . . ?
C61 C56 C57 C58 -0.1(5) . . . . ?
P3 C56 C57 C58 180.0(2) . . . . ?
C56 C57 C58 C59 -0.2(5) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C59 C60 C61 C56 -0.7(5) . . . . ?
C57 C56 C61 C60 0.5(5) . . . . ?
P3 C56 C61 C60 -179.5(2) . . . . ?
C68 P4 C62 C63 -137.8(2) . . . . ?
C49 P4 C62 C63 -29.9(3) . . . . ?
Ni2 P4 C62 C63 92.3(2) . . . . ?
C68 P4 C62 C67 44.6(3) . . . . ?
C49 P4 C62 C67 152.5(2) . . . . ?
Ni2 P4 C62 C67 -85.4(2) . . . . ?
C67 C62 C63 C64 -2.2(5) . . . . ?
P4 C62 C63 C64 -179.8(2) . . . . ?
C62 C63 C64 C65 1.9(5) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C67 -1.7(5) . . . . ?
C65 C66 C67 C62 1.3(5) . . . . ?
C63 C62 C67 C66 0.6(5) . . . . ?
P4 C62 C67 C66 178.2(2) . . . . ?
C62 P4 C68 C73 -135.1(3) . . . . ?
C49 P4 C68 C73 112.8(3) . . . . ?
Ni2 P4 C68 C73 -2.2(3) . . . . ?
C62 P4 C68 C69 50.7(3) . . . . ?
C49 P4 C68 C69 -61.4(3) . . . . ?
Ni2 P4 C68 C69 -176.4(2) . . . . ?
C73 C68 C69 C70 -1.7(5) . . . . ?
P4 C68 C69 C70 172.7(3) . . . . ?
C68 C69 C70 C71 0.8(5) . . . . ?
C69 C70 C71 C72 1.1(5) . . . . ?
C70 C71 C72 C73 -2.2(6) . . . . ?
C69 C68 C73 C72 0.6(5) . . . . ?
P4 C68 C73 C72 -173.6(3) . . . . ?
C71 C72 C73 C68 1.3(6) . . . . ?
Ni1 Fe1 S1 S2 -44.38(3) . . . . ?
