#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316971.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_4316971
loop_
_publ_author_name
'Li-Cheng Song'
'Yu-Long Li'
'Ling Li'
'Zhen-Chao Gu'
'Qing-Mei Hu'
_publ_section_title
;
 Synthetic and Structural Investigations of Linear and Macrocyclic
 Nickel/Iron/Sulfur Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10174
_journal_page_last               10182
_journal_paper_doi               10.1021/ic101451y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H47 Fe4 Ni O12 P2 S6'
_chemical_formula_weight         1388.30
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.097(9)
_cell_angle_beta                 103.997(15)
_cell_angle_gamma                108.164(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6271(3)
_cell_length_b                   15.4929(9)
_cell_length_c                   18.9112(12)
_cell_measurement_temperature    113(2)
_cell_volume                     3005.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc., 2009)'
_computing_data_reduction        CrystalClear
_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      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.2087
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22185
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                4955
_reflns_number_total             11649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101451y_si_001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3005.3(3)
_cod_database_code               4316971
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56145(10) 0.77213(8) 0.27478(7) 0.0244(3) Uani 1 1 d . . .
Fe2 Fe 0.37430(10) 0.80246(8) 0.18689(7) 0.0234(3) Uani 1 1 d . . .
Fe3 Fe 0.29773(10) 0.25841(8) 0.15533(7) 0.0230(3) Uani 1 1 d . . .
Fe4 Fe 0.37991(10) 0.23795(8) 0.28994(7) 0.0243(3) Uani 1 1 d . . .
Ni1 Ni 0.19048(8) 0.52495(7) 0.29099(6) 0.0200(3) Uani 1 1 d . . .
P1 P 0.16205(19) 0.57863(16) 0.39762(12) 0.0239(5) Uani 1 1 d . . .
P2 P -0.01634(18) 0.46587(16) 0.24032(12) 0.0228(5) Uani 1 1 d . . .
S1 S 0.27036(18) 0.68149(15) 0.23138(12) 0.0250(5) Uani 1 1 d . . .
S2 S 0.40388(17) 0.60153(15) 0.33525(12) 0.0232(5) Uani 1 1 d . . .
S3 S 0.31463(18) 0.36480(15) 0.31331(12) 0.0242(5) Uani 1 1 d . . .
S4 S 0.20234(17) 0.43394(15) 0.18812(12) 0.0226(5) Uani 1 1 d . . .
S5 S 0.45897(18) 0.69750(15) 0.14917(12) 0.0242(5) Uani 1 1 d . . .
S6 S 0.17617(18) 0.16761(15) 0.21083(12) 0.0244(5) Uani 1 1 d . . .
O1 O 0.5947(5) 0.8811(4) 0.4287(3) 0.0427(18) Uani 1 1 d . . .
O2 O 0.7591(5) 0.9471(4) 0.2749(3) 0.0466(19) Uani 1 1 d . . .
O3 O 0.7206(5) 0.6575(5) 0.3006(4) 0.051(2) Uani 1 1 d . . .
O4 O 0.3540(6) 0.9298(4) 0.3163(4) 0.0420(17) Uani 1 1 d . . .
O5 O 0.5165(5) 0.9539(4) 0.1328(3) 0.0403(17) Uani 1 1 d . . .
O6 O 0.1447(5) 0.7561(4) 0.0546(3) 0.0451(19) Uani 1 1 d . . .
O7 O 0.5244(5) 0.4173(4) 0.1654(3) 0.0420(18) Uani 1 1 d . . .
O8 O 0.1042(5) 0.2344(4) 0.0113(3) 0.0418(17) Uani 1 1 d . . .
O9 O 0.3835(5) 0.1203(4) 0.0745(3) 0.0387(16) Uani 1 1 d . . .
O10 O 0.4736(5) 0.0865(4) 0.2485(3) 0.0331(15) Uani 1 1 d . . .
O11 O 0.3782(6) 0.2093(5) 0.4391(4) 0.057(2) Uani 1 1 d . . .
O12 O 0.6389(5) 0.3752(4) 0.3215(3) 0.0422(18) Uani 1 1 d . . .
C1 C 0.5813(7) 0.8372(6) 0.3683(5) 0.026(2) Uani 1 1 d . . .
C2 C 0.6812(7) 0.8748(6) 0.2697(4) 0.031(2) Uani 1 1 d . . .
C3 C 0.6596(8) 0.7022(7) 0.2915(5) 0.039(3) Uani 1 1 d . . .
C4 C 0.3612(8) 0.8819(6) 0.2659(5) 0.032(2) Uani 1 1 d . . .
C5 C 0.4647(7) 0.8950(6) 0.1551(5) 0.033(2) Uani 1 1 d . . .
C6 C 0.2309(8) 0.7733(6) 0.1065(5) 0.029(2) Uani 1 1 d . . .
C7 C 0.4353(7) 0.3533(6) 0.1593(4) 0.027(2) Uani 1 1 d . . .
C8 C 0.1818(8) 0.2462(6) 0.0701(5) 0.033(2) Uani 1 1 d . . .
C9 C 0.3488(8) 0.1721(6) 0.1075(5) 0.035(2) Uani 1 1 d . . .
C10 C 0.4328(7) 0.1447(6) 0.2632(4) 0.026(2) Uani 1 1 d . . .
C11 C 0.3775(8) 0.2197(6) 0.3822(5) 0.033(2) Uani 1 1 d . . .
C12 C 0.5374(8) 0.3213(6) 0.3090(4) 0.027(2) Uani 1 1 d . . .
C13 C 0.4100(6) 0.6804(5) 0.2831(4) 0.0200(19) Uani 1 1 d . . .
C14 C 0.2666(6) 0.3582(5) 0.2203(4) 0.023(2) Uani 1 1 d . . .
C15 C 0.5464(8) 0.7105(6) 0.0796(5) 0.032(2) Uani 1 1 d . . .
C16 C 0.4563(7) 0.7198(6) 0.0074(5) 0.040(3) Uani 1 1 d . . .
H16A H 0.4515 0.7828 0.0188 0.060 Uiso 1 1 calc R . .
H16B H 0.3706 0.6710 -0.0069 0.060 Uiso 1 1 calc R . .
H16C H 0.4906 0.7115 -0.0349 0.060 Uiso 1 1 calc R . .
C17 C 0.6741(7) 0.7910(6) 0.1067(5) 0.045(3) Uani 1 1 d . . .
H17A H 0.7339 0.7797 0.1466 0.067 Uiso 1 1 calc R . .
H17B H 0.6644 0.8506 0.1271 0.067 Uiso 1 1 calc R . .
H17C H 0.7071 0.7954 0.0639 0.067 Uiso 1 1 calc R . .
C18 C 0.5665(8) 0.6173(6) 0.0587(5) 0.049(3) Uani 1 1 d . . .
H18A H 0.6121 0.6189 0.0213 0.074 Uiso 1 1 calc R . .
H18B H 0.4834 0.5643 0.0369 0.074 Uiso 1 1 calc R . .
H18C H 0.6172 0.6088 0.1045 0.074 Uiso 1 1 calc R . .
C19 C 0.0967(7) 0.0390(6) 0.1683(5) 0.031(2) Uani 1 1 d . . .
C20 C 0.1595(8) -0.0124(6) 0.1231(6) 0.050(3) Uani 1 1 d . . .
H20A H 0.2445 -0.0028 0.1561 0.076 Uiso 1 1 calc R . .
H20B H 0.1679 0.0127 0.0801 0.076 Uiso 1 1 calc R . .
H20C H 0.1068 -0.0804 0.1040 0.076 Uiso 1 1 calc R . .
C21 C 0.0789(9) -0.0058(6) 0.2342(5) 0.055(3) Uani 1 1 d . . .
H21A H 0.0242 -0.0733 0.2126 0.083 Uiso 1 1 calc R . .
H21B H 0.0388 0.0268 0.2643 0.083 Uiso 1 1 calc R . .
H21C H 0.1625 0.0010 0.2670 0.083 Uiso 1 1 calc R . .
C22 C -0.0369(7) 0.0234(6) 0.1126(5) 0.047(3) Uani 1 1 d . . .
H22A H -0.0253 0.0454 0.0686 0.070 Uiso 1 1 calc R . .
H22B H -0.0778 0.0593 0.1391 0.070 Uiso 1 1 calc R . .
H22C H -0.0911 -0.0443 0.0951 0.070 Uiso 1 1 calc R . .
C23 C -0.0081(7) 0.5576(6) 0.3780(5) 0.029(2) Uani 1 1 d . . .
H23 H -0.0398 0.5774 0.4175 0.034 Uiso 1 1 calc R . .
C24 C -0.0853(7) 0.5141(5) 0.3075(5) 0.024(2) Uani 1 1 d . . .
H24 H -0.1721 0.5083 0.2925 0.029 Uiso 1 1 calc R . .
C25 C 0.1960(7) 0.5000(5) 0.4526(4) 0.0223(19) Uani 1 1 d . . .
C26 C 0.3222(7) 0.5209(6) 0.4973(5) 0.030(2) Uani 1 1 d . . .
H26 H 0.3871 0.5804 0.5049 0.036 Uiso 1 1 calc R . .
C27 C 0.3524(8) 0.4555(7) 0.5302(5) 0.039(3) Uani 1 1 d . . .
H27 H 0.4379 0.4708 0.5609 0.047 Uiso 1 1 calc R . .
C28 C 0.2614(9) 0.3690(7) 0.5194(5) 0.041(3) Uani 1 1 d . . .
H28 H 0.2840 0.3238 0.5411 0.049 Uiso 1 1 calc R . .
C29 C 0.1362(8) 0.3478(6) 0.4768(5) 0.035(2) Uani 1 1 d . . .
H29 H 0.0720 0.2882 0.4700 0.042 Uiso 1 1 calc R . .
C30 C 0.1035(8) 0.4147(6) 0.4433(5) 0.030(2) Uani 1 1 d . . .
H30 H 0.0173 0.4004 0.4144 0.035 Uiso 1 1 calc R . .
C31 C 0.2378(7) 0.6965(6) 0.4623(5) 0.024(2) Uani 1 1 d . . .
C32 C 0.2937(7) 0.7755(6) 0.4398(5) 0.031(2) Uani 1 1 d . . .
H32 H 0.3002 0.7674 0.3901 0.037 Uiso 1 1 calc R . .
C33 C 0.3394(8) 0.8649(6) 0.4894(5) 0.041(3) Uani 1 1 d . . .
H33 H 0.3748 0.9184 0.4729 0.049 Uiso 1 1 calc R . .
C34 C 0.3350(8) 0.8788(6) 0.5634(6) 0.039(2) Uani 1 1 d . . .
H34 H 0.3685 0.9411 0.5974 0.047 Uiso 1 1 calc R . .
C35 C 0.2819(7) 0.8015(6) 0.5868(5) 0.033(2) Uani 1 1 d . . .
H35 H 0.2782 0.8107 0.6373 0.039 Uiso 1 1 calc R . .
C36 C 0.2333(7) 0.7100(6) 0.5375(5) 0.031(2) Uani 1 1 d . . .
H36 H 0.1974 0.6570 0.5543 0.038 Uiso 1 1 calc R . .
C37 C -0.0991(7) 0.3403(6) 0.2204(5) 0.025(2) Uani 1 1 d . . .
C38 C -0.2291(7) 0.2948(6) 0.1779(5) 0.031(2) Uani 1 1 d . . .
H38 H -0.2735 0.3284 0.1530 0.038 Uiso 1 1 calc R . .
C39 C -0.2923(8) 0.2013(6) 0.1722(5) 0.041(3) Uani 1 1 d . . .
H39 H -0.3797 0.1704 0.1416 0.050 Uiso 1 1 calc R . .
C40 C -0.2322(8) 0.1509(6) 0.2097(5) 0.038(3) Uani 1 1 d . . .
H40 H -0.2777 0.0867 0.2062 0.046 Uiso 1 1 calc R . .
C41 C -0.1045(7) 0.1963(6) 0.2522(5) 0.030(2) Uani 1 1 d . . .
H41 H -0.0620 0.1625 0.2782 0.036 Uiso 1 1 calc R . .
C42 C -0.0375(7) 0.2884(6) 0.2580(5) 0.027(2) Uani 1 1 d . . .
H42 H 0.0506 0.3177 0.2874 0.032 Uiso 1 1 calc R . .
C43 C -0.0720(7) 0.4999(6) 0.1556(5) 0.023(2) Uani 1 1 d . . .
C44 C -0.0991(7) 0.4397(6) 0.0837(5) 0.026(2) Uani 1 1 d . . .
H44 H -0.0941 0.3788 0.0777 0.032 Uiso 1 1 calc R . .
C45 C -0.1345(7) 0.4723(6) 0.0198(5) 0.030(2) Uani 1 1 d . . .
H45 H -0.1534 0.4325 -0.0298 0.036 Uiso 1 1 calc R . .
C46 C -0.1420(8) 0.5606(7) 0.0281(5) 0.037(3) Uani 1 1 d . . .
H46 H -0.1680 0.5804 -0.0156 0.045 Uiso 1 1 calc R . .
C47 C -0.1119(8) 0.6196(7) 0.0996(5) 0.039(2) Uani 1 1 d . . .
H47 H -0.1141 0.6813 0.1052 0.047 Uiso 1 1 calc R . .
C48 C -0.0772(7) 0.5898(6) 0.1658(5) 0.032(2) Uani 1 1 d . . .
H48 H -0.0582 0.6300 0.2153 0.038 Uiso 1 1 calc R . .
C49 C 0.0128(11) 0.8447(10) 0.3668(8) 0.109(7) Uani 1 1 d . . .
H49A H -0.0440 0.8581 0.3267 0.163 Uiso 1 1 calc R . .
H49B H -0.0046 0.7765 0.3534 0.163 Uiso 1 1 calc R . .
H49C H 0.1021 0.8799 0.3722 0.163 Uiso 1 1 calc R . .
C50 C -0.0109(15) 0.8752(10) 0.4425(9) 0.159(10) Uani 1 1 d . . .
H50A H 0.0471 0.8629 0.4836 0.190 Uiso 1 1 calc R . .
H50B H -0.1002 0.8386 0.4381 0.190 Uiso 1 1 calc R . .
C51 C 0.0148(15) 0.9851(13) 0.4619(7) 0.155(11) Uani 1 1 d . . .
H51A H 0.1051 1.0220 0.4683 0.187 Uiso 1 1 calc R . .
H51B H -0.0409 0.9979 0.4200 0.187 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'
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
C1 Fe1 C2 88.4(4) . . ?
C1 Fe1 C3 103.4(4) . . ?
C2 Fe1 C3 98.0(4) . . ?
C1 Fe1 C13 85.2(3) . . ?
C2 Fe1 C13 166.6(4) . . ?
C3 Fe1 C13 94.9(3) . . ?
C1 Fe1 S5 156.4(3) . . ?
C2 Fe1 S5 99.9(3) . . ?
C3 Fe1 S5 97.4(3) . . ?
C13 Fe1 S5 81.9(2) . . ?
C1 Fe1 Fe2 104.0(3) . . ?
C2 Fe1 Fe2 92.7(2) . . ?
C3 Fe1 Fe2 150.8(3) . . ?
C13 Fe1 Fe2 77.6(2) . . ?
S5 Fe1 Fe2 53.87(7) . . ?
C5 Fe2 C4 95.3(4) . . ?
C5 Fe2 C6 91.4(4) . . ?
C4 Fe2 C6 106.1(4) . . ?
C5 Fe2 S5 96.3(3) . . ?
C4 Fe2 S5 147.3(3) . . ?
C6 Fe2 S5 104.0(3) . . ?
C5 Fe2 S1 176.1(3) . . ?
C4 Fe2 S1 85.7(3) . . ?
C6 Fe2 S1 91.9(2) . . ?
S5 Fe2 S1 80.94(8) . . ?
C5 Fe2 Fe1 100.1(3) . . ?
C4 Fe2 Fe1 93.2(3) . . ?
C6 Fe2 Fe1 156.5(3) . . ?
S5 Fe2 Fe1 54.67(6) . . ?
S1 Fe2 Fe1 76.11(6) . . ?
C8 Fe3 C7 103.6(3) . . ?
C8 Fe3 C9 92.3(4) . . ?
C7 Fe3 C9 91.4(4) . . ?
C8 Fe3 C14 96.2(4) . . ?
C7 Fe3 C14 84.3(3) . . ?
C9 Fe3 C14 171.2(3) . . ?
C8 Fe3 S6 101.5(3) . . ?
C7 Fe3 S6 152.1(3) . . ?
C9 Fe3 S6 99.5(3) . . ?
C14 Fe3 S6 81.2(2) . . ?
C8 Fe3 Fe4 155.9(3) . . ?
C7 Fe3 Fe4 99.2(2) . . ?
C9 Fe3 Fe4 95.0(3) . . ?
C14 Fe3 Fe4 78.2(2) . . ?
S6 Fe3 Fe4 54.56(6) . . ?
C10 Fe4 C12 89.1(4) . . ?
C10 Fe4 C11 94.5(4) . . ?
C12 Fe4 C11 104.3(4) . . ?
C10 Fe4 S6 98.2(3) . . ?
C12 Fe4 S6 147.5(3) . . ?
C11 Fe4 S6 106.6(3) . . ?
C10 Fe4 S3 173.7(3) . . ?
C12 Fe4 S3 88.4(3) . . ?
C11 Fe4 S3 91.7(3) . . ?
S6 Fe4 S3 80.93(8) . . ?
C10 Fe4 Fe3 98.2(2) . . ?
C12 Fe4 Fe3 92.8(2) . . ?
C11 Fe4 Fe3 158.8(3) . . ?
S6 Fe4 Fe3 54.86(6) . . ?
S3 Fe4 Fe3 76.12(6) . . ?
P1 Ni1 P2 87.14(9) . . ?
P1 Ni1 S4 165.11(9) . . ?
P2 Ni1 S4 88.78(9) . . ?
P1 Ni1 S2 94.75(9) . . ?
P2 Ni1 S2 172.09(9) . . ?
S4 Ni1 S2 91.24(8) . . ?
C31 P1 C25 106.3(4) . . ?
C31 P1 C23 102.4(4) . . ?
C25 P1 C23 106.9(3) . . ?
C31 P1 Ni1 128.3(3) . . ?
C25 P1 Ni1 103.5(3) . . ?
C23 P1 Ni1 108.1(3) . . ?
C37 P2 C43 108.3(4) . . ?
C37 P2 C24 101.8(4) . . ?
C43 P2 C24 104.9(4) . . ?
C37 P2 Ni1 118.4(3) . . ?
C43 P2 Ni1 113.2(3) . . ?
C24 P2 Ni1 108.8(3) . . ?
C13 S1 Fe2 92.1(3) . . ?
C13 S2 Ni1 96.5(2) . . ?
C14 S3 Fe4 92.6(3) . . ?
C14 S4 Ni1 105.4(3) . . ?
C15 S5 Fe2 121.6(3) . . ?
C15 S5 Fe1 120.5(3) . . ?
Fe2 S5 Fe1 71.46(8) . . ?
C19 S6 Fe4 122.9(3) . . ?
C19 S6 Fe3 120.9(3) . . ?
Fe4 S6 Fe3 70.59(7) . . ?
O1 C1 Fe1 178.7(7) . . ?
O2 C2 Fe1 171.8(8) . . ?
O3 C3 Fe1 178.8(9) . . ?
O4 C4 Fe2 178.1(8) . . ?
O5 C5 Fe2 176.6(8) . . ?
O6 C6 Fe2 177.1(8) . . ?
O7 C7 Fe3 176.6(8) . . ?
O8 C8 Fe3 177.2(8) . . ?
O9 C9 Fe3 176.2(9) . . ?
O10 C10 Fe4 176.4(7) . . ?
O11 C11 Fe4 178.8(9) . . ?
O12 C12 Fe4 179.7(9) . . ?
S1 C13 S2 117.9(4) . . ?
S1 C13 Fe1 114.2(4) . . ?
S2 C13 Fe1 127.9(4) . . ?
S3 C14 S4 122.3(5) . . ?
S3 C14 Fe3 113.1(4) . . ?
S4 C14 Fe3 124.5(4) . . ?
C17 C15 C18 108.5(8) . . ?
C17 C15 C16 109.9(7) . . ?
C18 C15 C16 109.2(7) . . ?
C17 C15 S5 116.5(6) . . ?
C18 C15 S5 105.0(6) . . ?
C16 C15 S5 107.5(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 108.2(8) . . ?
C20 C19 C22 107.4(7) . . ?
C21 C19 C22 110.1(7) . . ?
C20 C19 S6 118.5(6) . . ?
C21 C19 S6 107.3(6) . . ?
C22 C19 S6 105.2(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 118.0(7) . . ?
C24 C23 H23 121.0 . . ?
P1 C23 H23 121.0 . . ?
C23 C24 P2 116.3(6) . . ?
C23 C24 H24 121.8 . . ?
P2 C24 H24 121.8 . . ?
C30 C25 C26 119.1(7) . . ?
C30 C25 P1 120.7(6) . . ?
C26 C25 P1 119.7(6) . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0(7) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 118.9(8) . . ?
C32 C31 P1 122.5(7) . . ?
C36 C31 P1 118.5(6) . . ?
C33 C32 C31 120.2(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.4(9) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.7(9) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C42 118.3(7) . . ?
C38 C37 P2 121.8(6) . . ?
C42 C37 P2 119.2(6) . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.9(8) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 118.2(8) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C42 C41 C40 121.8(8) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 120.1(7) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 122.1(8) . . ?
C48 C43 P2 117.7(7) . . ?
C44 C43 P2 120.1(6) . . ?
C43 C44 C45 117.8(8) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C46 C45 C44 121.4(8) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 119.8(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 121.0(9) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 117.9(9) . . ?
C43 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 C51 108.4(13) . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C51 C51 C50 108.0(18) 2_576 . ?
C51 C51 H51A 110.1 2_576 . ?
C50 C51 H51A 110.1 . . ?
C51 C51 H51B 110.1 2_576 . ?
C50 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
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 C1 1.779(9) . ?
Fe1 C2 1.794(8) . ?
Fe1 C3 1.818(10) . ?
Fe1 C13 1.950(7) . ?
Fe1 S5 2.261(2) . ?
Fe1 Fe2 2.6282(16) . ?
Fe2 C5 1.795(8) . ?
Fe2 C4 1.813(10) . ?
Fe2 C6 1.826(8) . ?
Fe2 S5 2.239(3) . ?
Fe2 S1 2.317(2) . ?
Fe3 C8 1.767(8) . ?
Fe3 C7 1.777(8) . ?
Fe3 C9 1.802(10) . ?
Fe3 C14 1.966(8) . ?
Fe3 S6 2.264(2) . ?
Fe3 Fe4 2.6108(16) . ?
Fe4 C10 1.772(9) . ?
Fe4 C12 1.783(8) . ?
Fe4 C11 1.826(9) . ?
Fe4 S6 2.255(2) . ?
Fe4 S3 2.322(2) . ?
Ni1 P1 2.172(3) . ?
Ni1 P2 2.171(2) . ?
Ni1 S4 2.233(2) . ?
Ni1 S2 2.246(2) . ?
P1 C31 1.795(8) . ?
P1 C25 1.819(7) . ?
P1 C23 1.832(8) . ?
P2 C37 1.797(8) . ?
P2 C43 1.816(8) . ?
P2 C24 1.821(8) . ?
S1 C13 1.687(7) . ?
S2 C13 1.708(7) . ?
S3 C14 1.683(8) . ?
S4 C14 1.705(8) . ?
S5 C15 1.851(8) . ?
S6 C19 1.830(9) . ?
O1 C1 1.159(9) . ?
O2 C2 1.169(8) . ?
O3 C3 1.142(10) . ?
O4 C4 1.127(10) . ?
O5 C5 1.140(9) . ?
O6 C6 1.139(8) . ?
O7 C7 1.153(8) . ?
O8 C8 1.191(9) . ?
O9 C9 1.151(10) . ?
O10 C10 1.163(10) . ?
O11 C11 1.116(9) . ?
O12 C12 1.149(8) . ?
C15 C17 1.501(10) . ?
C15 C18 1.528(11) . ?
C15 C16 1.568(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(11) . ?
C19 C21 1.565(11) . ?
C19 C22 1.567(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.317(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.366(9) . ?
C25 C26 1.405(10) . ?
C26 C27 1.377(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(10) . ?
C31 C36 1.415(11) . ?
C32 C33 1.371(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.399(9) . ?
C37 C42 1.413(10) . ?
C38 C39 1.374(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.390(10) . ?
C43 C44 1.393(10) . ?
C44 C45 1.418(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.428(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.54(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.58(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C51 1.58(3) 2_576 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
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
C1 Fe1 Fe2 C5 98.7(4) . . . . ?
C2 Fe1 Fe2 C5 9.7(4) . . . . ?
C3 Fe1 Fe2 C5 -102.1(6) . . . . ?
C13 Fe1 Fe2 C5 -179.5(4) . . . . ?
S5 Fe1 Fe2 C5 -90.6(3) . . . . ?
C1 Fe1 Fe2 C4 2.7(4) . . . . ?
C2 Fe1 Fe2 C4 -86.3(4) . . . . ?
C3 Fe1 Fe2 C4 161.9(6) . . . . ?
C13 Fe1 Fe2 C4 84.4(4) . . . . ?
S5 Fe1 Fe2 C4 173.4(3) . . . . ?
C1 Fe1 Fe2 C6 -143.1(7) . . . . ?
C2 Fe1 Fe2 C6 127.9(7) . . . . ?
C3 Fe1 Fe2 C6 16.1(9) . . . . ?
C13 Fe1 Fe2 C6 -61.4(7) . . . . ?
S5 Fe1 Fe2 C6 27.5(7) . . . . ?
C1 Fe1 Fe2 S5 -170.7(3) . . . . ?
C2 Fe1 Fe2 S5 100.3(3) . . . . ?
C3 Fe1 Fe2 S5 -11.5(6) . . . . ?
C13 Fe1 Fe2 S5 -88.9(2) . . . . ?
C1 Fe1 Fe2 S1 -82.0(3) . . . . ?
C2 Fe1 Fe2 S1 -171.0(3) . . . . ?
C3 Fe1 Fe2 S1 77.2(6) . . . . ?
C13 Fe1 Fe2 S1 -0.3(2) . . . . ?
S5 Fe1 Fe2 S1 88.65(9) . . . . ?
C8 Fe3 Fe4 C10 103.4(8) . . . . ?
C7 Fe3 Fe4 C10 -96.0(4) . . . . ?
C9 Fe3 Fe4 C10 -3.8(4) . . . . ?
C14 Fe3 Fe4 C10 -178.2(3) . . . . ?
S6 Fe3 Fe4 C10 94.3(3) . . . . ?
C8 Fe3 Fe4 C12 -167.2(8) . . . . ?
C7 Fe3 Fe4 C12 -6.5(4) . . . . ?
C9 Fe3 Fe4 C12 85.7(4) . . . . ?
C14 Fe3 Fe4 C12 -88.7(3) . . . . ?
S6 Fe3 Fe4 C12 -176.2(3) . . . . ?
C8 Fe3 Fe4 C11 -23.1(11) . . . . ?
C7 Fe3 Fe4 C11 137.6(8) . . . . ?
C9 Fe3 Fe4 C11 -130.2(8) . . . . ?
C14 Fe3 Fe4 C11 55.4(8) . . . . ?
S6 Fe3 Fe4 C11 -32.2(8) . . . . ?
C8 Fe3 Fe4 S6 9.1(7) . . . . ?
C7 Fe3 Fe4 S6 169.7(3) . . . . ?
C9 Fe3 Fe4 S6 -98.1(3) . . . . ?
C14 Fe3 Fe4 S6 87.5(2) . . . . ?
C8 Fe3 Fe4 S3 -79.5(7) . . . . ?
C7 Fe3 Fe4 S3 81.1(3) . . . . ?
C9 Fe3 Fe4 S3 173.3(3) . . . . ?
C14 Fe3 Fe4 S3 -1.1(2) . . . . ?
S6 Fe3 Fe4 S3 -88.58(9) . . . . ?
P2 Ni1 P1 C31 -130.8(3) . . . . ?
S4 Ni1 P1 C31 155.0(4) . . . . ?
S2 Ni1 P1 C31 41.6(3) . . . . ?
P2 Ni1 P1 C25 105.4(3) . . . . ?
S4 Ni1 P1 C25 31.1(4) . . . . ?
S2 Ni1 P1 C25 -82.3(3) . . . . ?
P2 Ni1 P1 C23 -7.7(3) . . . . ?
S4 Ni1 P1 C23 -82.0(4) . . . . ?
S2 Ni1 P1 C23 164.6(3) . . . . ?
P1 Ni1 P2 C37 -104.3(3) . . . . ?
S4 Ni1 P2 C37 61.3(3) . . . . ?
S2 Ni1 P2 C37 151.6(7) . . . . ?
P1 Ni1 P2 C43 127.3(3) . . . . ?
S4 Ni1 P2 C43 -67.1(3) . . . . ?
S2 Ni1 P2 C43 23.2(9) . . . . ?
P1 Ni1 P2 C24 11.1(3) . . . . ?
S4 Ni1 P2 C24 176.8(3) . . . . ?
S2 Ni1 P2 C24 -92.9(8) . . . . ?
C5 Fe2 S1 C13 11(5) . . . . ?
C4 Fe2 S1 C13 -94.1(4) . . . . ?
C6 Fe2 S1 C13 159.9(4) . . . . ?
S5 Fe2 S1 C13 56.0(3) . . . . ?
Fe1 Fe2 S1 C13 0.3(3) . . . . ?
P1 Ni1 S2 C13 -110.5(3) . . . . ?
P2 Ni1 S2 C13 -6.9(8) . . . . ?
S4 Ni1 S2 C13 83.2(3) . . . . ?
C10 Fe4 S3 C14 28(2) . . . . ?
C12 Fe4 S3 C14 94.5(3) . . . . ?
C11 Fe4 S3 C14 -161.3(4) . . . . ?
S6 Fe4 S3 C14 -54.7(2) . . . . ?
Fe3 Fe4 S3 C14 1.2(2) . . . . ?
P1 Ni1 S4 C14 -42.1(4) . . . . ?
P2 Ni1 S4 C14 -116.2(3) . . . . ?
S2 Ni1 S4 C14 71.7(3) . . . . ?
C5 Fe2 S5 C15 -17.1(4) . . . . ?
C4 Fe2 S5 C15 -127.3(6) . . . . ?
C6 Fe2 S5 C15 75.9(4) . . . . ?
S1 Fe2 S5 C15 165.6(3) . . . . ?
Fe1 Fe2 S5 C15 -115.0(3) . . . . ?
C5 Fe2 S5 Fe1 97.9(3) . . . . ?
C4 Fe2 S5 Fe1 -12.3(5) . . . . ?
C6 Fe2 S5 Fe1 -169.1(3) . . . . ?
S1 Fe2 S5 Fe1 -79.34(7) . . . . ?
C1 Fe1 S5 C15 139.3(7) . . . . ?
C2 Fe1 S5 C15 30.2(4) . . . . ?
C3 Fe1 S5 C15 -69.3(4) . . . . ?
C13 Fe1 S5 C15 -163.2(4) . . . . ?
Fe2 Fe1 S5 C15 116.3(3) . . . . ?
C1 Fe1 S5 Fe2 23.1(6) . . . . ?
C2 Fe1 S5 Fe2 -86.1(3) . . . . ?
C3 Fe1 S5 Fe2 174.4(3) . . . . ?
C13 Fe1 S5 Fe2 80.5(2) . . . . ?
C10 Fe4 S6 C19 20.5(4) . . . . ?
C12 Fe4 S6 C19 121.9(6) . . . . ?
C11 Fe4 S6 C19 -76.7(5) . . . . ?
S3 Fe4 S6 C19 -165.8(4) . . . . ?
Fe3 Fe4 S6 C19 114.8(4) . . . . ?
C10 Fe4 S6 Fe3 -94.3(3) . . . . ?
C12 Fe4 S6 Fe3 7.0(5) . . . . ?
C11 Fe4 S6 Fe3 168.4(3) . . . . ?
S3 Fe4 S6 Fe3 79.36(8) . . . . ?
C8 Fe3 S6 C19 66.4(4) . . . . ?
C7 Fe3 S6 C19 -139.6(6) . . . . ?
C9 Fe3 S6 C19 -28.0(4) . . . . ?
C14 Fe3 S6 C19 160.9(4) . . . . ?
Fe4 Fe3 S6 C19 -117.4(3) . . . . ?
C8 Fe3 S6 Fe4 -176.2(3) . . . . ?
C7 Fe3 S6 Fe4 -22.2(6) . . . . ?
C9 Fe3 S6 Fe4 89.4(3) . . . . ?
C14 Fe3 S6 Fe4 -81.7(2) . . . . ?
C2 Fe1 C1 O1 34(33) . . . . ?
C3 Fe1 C1 O1 132(33) . . . . ?
C13 Fe1 C1 O1 -134(33) . . . . ?
S5 Fe1 C1 O1 -77(33) . . . . ?
Fe2 Fe1 C1 O1 -58(33) . . . . ?
C1 Fe1 C2 O2 -5(5) . . . . ?
C3 Fe1 C2 O2 -108(5) . . . . ?
C13 Fe1 C2 O2 56(5) . . . . ?
S5 Fe1 C2 O2 153(5) . . . . ?
Fe2 Fe1 C2 O2 99(5) . . . . ?
C1 Fe1 C3 O3 176(100) . . . . ?
C2 Fe1 C3 O3 -94(39) . . . . ?
C13 Fe1 C3 O3 89(39) . . . . ?
S5 Fe1 C3 O3 7(39) . . . . ?
Fe2 Fe1 C3 O3 16(39) . . . . ?
C5 Fe2 C4 O4 -133(26) . . . . ?
C6 Fe2 C4 O4 134(26) . . . . ?
S5 Fe2 C4 O4 -22(27) . . . . ?
S1 Fe2 C4 O4 44(26) . . . . ?
Fe1 Fe2 C4 O4 -32(26) . . . . ?
C4 Fe2 C5 O5 -85(15) . . . . ?
C6 Fe2 C5 O5 22(15) . . . . ?
S5 Fe2 C5 O5 126(15) . . . . ?
S1 Fe2 C5 O5 170(11) . . . . ?
Fe1 Fe2 C5 O5 -179(100) . . . . ?
C5 Fe2 C6 O6 34(16) . . . . ?
C4 Fe2 C6 O6 129(15) . . . . ?
S5 Fe2 C6 O6 -63(16) . . . . ?
S1 Fe2 C6 O6 -144(16) . . . . ?
Fe1 Fe2 C6 O6 -86(15) . . . . ?
C8 Fe3 C7 O7 122(12) . . . . ?
C9 Fe3 C7 O7 -146(12) . . . . ?
C14 Fe3 C7 O7 27(12) . . . . ?
S6 Fe3 C7 O7 -32(12) . . . . ?
Fe4 Fe3 C7 O7 -50(12) . . . . ?
C7 Fe3 C8 O8 108(16) . . . . ?
C9 Fe3 C8 O8 16(16) . . . . ?
C14 Fe3 C8 O8 -167(16) . . . . ?
S6 Fe3 C8 O8 -85(16) . . . . ?
Fe4 Fe3 C8 O8 -92(16) . . . . ?
C8 Fe3 C9 O9 63(12) . . . . ?
C7 Fe3 C9 O9 -41(12) . . . . ?
C14 Fe3 C9 O9 -101(12) . . . . ?
S6 Fe3 C9 O9 165(12) . . . . ?
Fe4 Fe3 C9 O9 -140(12) . . . . ?
C12 Fe4 C10 O10 33(12) . . . . ?
C11 Fe4 C10 O10 -72(12) . . . . ?
S6 Fe4 C10 O10 -179(100) . . . . ?
S3 Fe4 C10 O10 99(12) . . . . ?
Fe3 Fe4 C10 O10 125(12) . . . . ?
C10 Fe4 C11 O11 77(41) . . . . ?
C12 Fe4 C11 O11 -13(41) . . . . ?
S6 Fe4 C11 O11 177(100) . . . . ?
S3 Fe4 C11 O11 -102(41) . . . . ?
Fe3 Fe4 C11 O11 -156(41) . . . . ?
C10 Fe4 C12 O12 -117(100) . . . . ?
C11 Fe4 C12 O12 -23(100) . . . . ?
S6 Fe4 C12 O12 139(100) . . . . ?
S3 Fe4 C12 O12 68(100) . . . . ?
Fe3 Fe4 C12 O12 144(100) . . . . ?
Fe2 S1 C13 S2 179.7(4) . . . . ?
Fe2 S1 C13 Fe1 -0.5(4) . . . . ?
Ni1 S2 C13 S1 6.4(5) . . . . ?
Ni1 S2 C13 Fe1 -173.4(5) . . . . ?
C1 Fe1 C13 S1 105.9(5) . . . . ?
C2 Fe1 C13 S1 44.5(16) . . . . ?
C3 Fe1 C13 S1 -151.0(5) . . . . ?
S5 Fe1 C13 S1 -54.3(4) . . . . ?
Fe2 Fe1 C13 S1 0.4(4) . . . . ?
C1 Fe1 C13 S2 -74.2(6) . . . . ?
C2 Fe1 C13 S2 -135.7(12) . . . . ?
C3 Fe1 C13 S2 28.8(6) . . . . ?
S5 Fe1 C13 S2 125.6(5) . . . . ?
Fe2 Fe1 C13 S2 -179.7(6) . . . . ?
Fe4 S3 C14 S4 -179.8(4) . . . . ?
Fe4 S3 C14 Fe3 -1.7(3) . . . . ?
Ni1 S4 C14 S3 -3.4(5) . . . . ?
Ni1 S4 C14 Fe3 178.8(3) . . . . ?
C8 Fe3 C14 S3 157.8(4) . . . . ?
C7 Fe3 C14 S3 -99.1(4) . . . . ?
C9 Fe3 C14 S3 -38(3) . . . . ?
S6 Fe3 C14 S3 57.0(3) . . . . ?
Fe4 Fe3 C14 S3 1.5(3) . . . . ?
C8 Fe3 C14 S4 -24.2(5) . . . . ?
C7 Fe3 C14 S4 78.9(5) . . . . ?
C9 Fe3 C14 S4 140(2) . . . . ?
S6 Fe3 C14 S4 -125.0(4) . . . . ?
Fe4 Fe3 C14 S4 179.6(5) . . . . ?
Fe2 S5 C15 C17 69.9(7) . . . . ?
Fe1 S5 C15 C17 -16.0(8) . . . . ?
Fe2 S5 C15 C18 -170.1(5) . . . . ?
Fe1 S5 C15 C18 104.0(6) . . . . ?
Fe2 S5 C15 C16 -53.9(6) . . . . ?
Fe1 S5 C15 C16 -139.8(5) . . . . ?
Fe4 S6 C19 C20 -55.1(8) . . . . ?
Fe3 S6 C19 C20 30.7(8) . . . . ?
Fe4 S6 C19 C21 67.8(6) . . . . ?
Fe3 S6 C19 C21 153.5(5) . . . . ?
Fe4 S6 C19 C22 -175.0(5) . . . . ?
Fe3 S6 C19 C22 -89.3(6) . . . . ?
C31 P1 C23 C24 139.0(7) . . . . ?
C25 P1 C23 C24 -109.5(7) . . . . ?
Ni1 P1 C23 C24 1.4(7) . . . . ?
P1 C23 C24 P2 8.0(9) . . . . ?
C37 P2 C24 C23 111.9(6) . . . . ?
C43 P2 C24 C23 -135.3(6) . . . . ?
Ni1 P2 C24 C23 -13.9(7) . . . . ?
C31 P1 C25 C30 138.7(7) . . . . ?
C23 P1 C25 C30 29.9(8) . . . . ?
Ni1 P1 C25 C30 -84.1(7) . . . . ?
C31 P1 C25 C26 -49.9(8) . . . . ?
C23 P1 C25 C26 -158.6(7) . . . . ?
Ni1 P1 C25 C26 87.4(7) . . . . ?
C30 C25 C26 C27 1.1(13) . . . . ?
P1 C25 C26 C27 -170.5(7) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C26 C27 C28 C29 -2.0(14) . . . . ?
C27 C28 C29 C30 1.3(14) . . . . ?
C26 C25 C30 C29 -1.8(13) . . . . ?
P1 C25 C30 C29 169.7(6) . . . . ?
C28 C29 C30 C25 0.6(13) . . . . ?
C25 P1 C31 C32 144.3(7) . . . . ?
C23 P1 C31 C32 -103.7(7) . . . . ?
Ni1 P1 C31 C32 21.6(8) . . . . ?
C25 P1 C31 C36 -39.7(7) . . . . ?
C23 P1 C31 C36 72.3(7) . . . . ?
Ni1 P1 C31 C36 -162.4(5) . . . . ?
C36 C31 C32 C33 -2.3(12) . . . . ?
P1 C31 C32 C33 173.7(6) . . . . ?
C31 C32 C33 C34 2.1(13) . . . . ?
C32 C33 C34 C35 -1.1(14) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C34 C35 C36 C31 -0.6(12) . . . . ?
C32 C31 C36 C35 1.5(12) . . . . ?
P1 C31 C36 C35 -174.7(6) . . . . ?
C43 P2 C37 C38 -39.8(8) . . . . ?
C24 P2 C37 C38 70.4(8) . . . . ?
Ni1 P2 C37 C38 -170.4(6) . . . . ?
C43 P2 C37 C42 150.1(7) . . . . ?
C24 P2 C37 C42 -99.6(7) . . . . ?
Ni1 P2 C37 C42 19.5(8) . . . . ?
C42 C37 C38 C39 -1.6(13) . . . . ?
P2 C37 C38 C39 -171.7(7) . . . . ?
C37 C38 C39 C40 2.3(14) . . . . ?
C38 C39 C40 C41 -1.6(15) . . . . ?
C39 C40 C41 C42 0.1(14) . . . . ?
C40 C41 C42 C37 0.5(14) . . . . ?
C38 C37 C42 C41 0.2(13) . . . . ?
P2 C37 C42 C41 170.6(6) . . . . ?
C37 P2 C43 C48 147.2(6) . . . . ?
C24 P2 C43 C48 39.0(7) . . . . ?
Ni1 P2 C43 C48 -79.4(7) . . . . ?
C37 P2 C43 C44 -37.4(7) . . . . ?
C24 P2 C43 C44 -145.6(6) . . . . ?
Ni1 P2 C43 C44 96.0(6) . . . . ?
C48 C43 C44 C45 -0.9(12) . . . . ?
P2 C43 C44 C45 -176.1(5) . . . . ?
C43 C44 C45 C46 0.0(12) . . . . ?
C44 C45 C46 C47 1.6(13) . . . . ?
C45 C46 C47 C48 -2.3(13) . . . . ?
C44 C43 C48 C47 0.2(12) . . . . ?
P2 C43 C48 C47 175.5(6) . . . . ?
C46 C47 C48 C43 1.4(12) . . . . ?
C49 C50 C51 C51 177.9(13) . . . 2_576 ?
