#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316973.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_4316973
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            'C49 H36 Cl2 Fe4 Ni O12 P2 S6'
_chemical_formula_weight         1424.09
_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                98.289(6)
_cell_angle_beta                 102.325(12)
_cell_angle_gamma                92.974(9)
_cell_formula_units_Z            2
_cell_length_a                   13.768(2)
_cell_length_b                   13.877(2)
_cell_length_c                   15.743(3)
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      1.30
_cell_volume                     2897.2(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19292
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                6614
_reflns_number_total             12553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101451y_si_001_4.cif
_cod_data_source_block           5
_cod_database_code               4316973
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
Ni1 Ni 0.77012(6) 0.25624(7) 0.22551(5) 0.0143(2) Uani 1 1 d . . .
Fe1 Fe 0.43411(7) 0.07251(8) 0.26761(7) 0.0225(3) Uani 1 1 d . . .
Fe2 Fe 0.42337(7) 0.26206(8) 0.27562(6) 0.0197(3) Uani 1 1 d . . .
Fe3 Fe 0.76238(7) 0.46575(8) -0.03622(6) 0.0167(2) Uani 1 1 d . . .
Fe4 Fe 0.66836(7) 0.29030(8) -0.09283(6) 0.0173(3) Uani 1 1 d . . .
S1 S 0.47326(13) 0.18205(15) 0.39110(12) 0.0231(4) Uani 1 1 d . . .
S2 S 0.59081(13) 0.13004(14) 0.25358(12) 0.0223(4) Uani 1 1 d . . .
S3 S 0.63402(12) 0.33499(13) 0.23302(11) 0.0178(4) Uani 1 1 d . . .
S4 S 0.59984(12) 0.42737(14) -0.04587(11) 0.0191(4) Uani 1 1 d . . .
S5 S 0.77857(12) 0.39364(14) 0.08973(11) 0.0186(4) Uani 1 1 d . . .
S6 S 0.70284(12) 0.18951(14) 0.08568(11) 0.0179(4) Uani 1 1 d . . .
P1 P 0.85020(12) 0.34025(14) 0.34960(11) 0.0154(4) Uani 1 1 d . . .
P2 P 0.88980(12) 0.15937(14) 0.23557(11) 0.0154(4) Uani 1 1 d . . .
O1 O 0.5100(4) -0.1100(4) 0.3200(4) 0.0400(15) Uani 1 1 d . . .
O2 O 0.2299(4) 0.0203(4) 0.2833(4) 0.0379(15) Uani 1 1 d . . .
O3 O 0.3679(4) 0.0375(4) 0.0731(4) 0.0444(16) Uani 1 1 d . . .
O4 O 0.4900(4) 0.4660(5) 0.3610(4) 0.0387(15) Uani 1 1 d . . .
O5 O 0.2135(4) 0.2659(4) 0.2947(3) 0.0356(14) Uani 1 1 d . . .
O6 O 0.3654(4) 0.2795(4) 0.0885(3) 0.0332(14) Uani 1 1 d . . .
O7 O 0.8103(4) 0.6652(4) 0.0681(3) 0.0276(12) Uani 1 1 d . . .
O8 O 0.7380(3) 0.5373(4) -0.2050(3) 0.0266(12) Uani 1 1 d . . .
O9 O 0.9568(3) 0.3960(4) -0.0543(3) 0.0314(14) Uani 1 1 d . . .
O10 O 0.4989(4) 0.1471(4) -0.1020(3) 0.0328(14) Uani 1 1 d . . .
O11 O 0.6192(4) 0.3132(4) -0.2806(3) 0.0402(15) Uani 1 1 d . . .
O12 O 0.8317(4) 0.1690(5) -0.1209(4) 0.0448(16) Uani 1 1 d . . .
C1 C 0.4797(5) -0.0393(6) 0.2984(5) 0.0258(18) Uani 1 1 d . . .
C2 C 0.3099(6) 0.0431(6) 0.2784(5) 0.0278(19) Uani 1 1 d . . .
C3 C 0.3961(6) 0.0520(6) 0.1507(6) 0.0302(19) Uani 1 1 d . . .
C4 C 0.4620(5) 0.3871(7) 0.3277(5) 0.0278(19) Uani 1 1 d . . .
C5 C 0.2952(5) 0.2625(6) 0.2888(5) 0.0237(17) Uani 1 1 d . . .
C6 C 0.3878(5) 0.2726(5) 0.1616(5) 0.0214(17) Uani 1 1 d . . .
C7 C 0.7931(5) 0.5884(6) 0.0287(5) 0.0204(17) Uani 1 1 d . . .
C8 C 0.7463(4) 0.5079(5) -0.1387(4) 0.0139(15) Uani 1 1 d U . .
C9 C 0.8826(6) 0.4231(6) -0.0456(5) 0.0268(18) Uani 1 1 d . . .
C10 C 0.5648(5) 0.2002(6) -0.0997(5) 0.0223(17) Uani 1 1 d . . .
C11 C 0.6382(5) 0.3057(5) -0.2072(5) 0.0221(17) Uani 1 1 d . . .
C12 C 0.7690(5) 0.2160(6) -0.1097(4) 0.0241(18) Uani 1 1 d . . .
C13 C 0.3828(5) 0.1799(6) 0.4607(5) 0.0296(19) Uani 1 1 d . . .
H13A H 0.3145 0.1702 0.4230 0.035 Uiso 1 1 calc R . .
H13B H 0.3927 0.1239 0.4933 0.035 Uiso 1 1 calc R . .
C14 C 0.3927(6) 0.2738(7) 0.5262(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.4576 0.2799 0.5679 0.050 Uiso 1 1 calc R . .
H14B H 0.3393 0.2721 0.5584 0.050 Uiso 1 1 calc R . .
H14C H 0.3878 0.3298 0.4945 0.050 Uiso 1 1 calc R . .
C15 C 0.5578(5) 0.2449(5) 0.2533(4) 0.0175(16) Uani 1 1 d . . .
C16 C 0.5161(5) 0.4716(6) -0.1369(5) 0.0268(19) Uani 1 1 d . . .
H16A H 0.5014 0.5392 -0.1170 0.032 Uiso 1 1 calc R . .
H16B H 0.5497 0.4729 -0.1864 0.032 Uiso 1 1 calc R . .
C17 C 0.4185(5) 0.4060(7) -0.1684(6) 0.042(2) Uani 1 1 d . . .
H17A H 0.4320 0.3417 -0.1961 0.050 Uiso 1 1 calc R . .
H17B H 0.3719 0.4357 -0.2113 0.050 Uiso 1 1 calc R . .
H17C H 0.3891 0.3986 -0.1180 0.050 Uiso 1 1 calc R . .
C18 C 0.7169(5) 0.2866(5) 0.0347(4) 0.0162(16) Uani 1 1 d . . .
C19 C 0.9552(4) 0.2747(5) 0.3986(4) 0.0149(15) Uani 1 1 d . . .
C20 C 0.9735(4) 0.1915(5) 0.3444(4) 0.0151(15) Uani 1 1 d . . .
C21 C 1.0518(5) 0.1368(5) 0.3763(4) 0.0201(17) Uani 1 1 d . . .
H21 H 1.0658 0.0809 0.3398 0.024 Uiso 1 1 calc R . .
C22 C 1.1088(5) 0.1639(6) 0.4605(5) 0.0223(17) Uani 1 1 d . . .
H22 H 1.1620 0.1266 0.4819 0.027 Uiso 1 1 calc R . .
C23 C 1.0889(5) 0.2457(6) 0.5143(5) 0.0260(18) Uani 1 1 d . . .
H23 H 1.1291 0.2643 0.5720 0.031 Uiso 1 1 calc R . .
C24 C 1.0107(5) 0.3003(6) 0.4843(4) 0.0210(17) Uani 1 1 d . . .
H24 H 0.9954 0.3545 0.5219 0.025 Uiso 1 1 calc R . .
C25 C 0.7900(5) 0.3799(5) 0.4393(4) 0.0172(16) Uani 1 1 d . . .
C26 C 0.7260(5) 0.3117(6) 0.4606(4) 0.0222(17) Uani 1 1 d . . .
H26 H 0.7120 0.2481 0.4269 0.027 Uiso 1 1 calc R . .
C27 C 0.6828(5) 0.3369(7) 0.5313(5) 0.032(2) Uani 1 1 d . . .
H27 H 0.6406 0.2897 0.5475 0.038 Uiso 1 1 calc R . .
C28 C 0.7007(5) 0.4305(7) 0.5785(5) 0.031(2) Uani 1 1 d . . .
H28 H 0.6692 0.4478 0.6259 0.037 Uiso 1 1 calc R . .
C29 C 0.7639(6) 0.4988(7) 0.5573(5) 0.035(2) Uani 1 1 d . . .
H29 H 0.7765 0.5628 0.5904 0.042 Uiso 1 1 calc R . .
C30 C 0.8089(5) 0.4738(6) 0.4877(5) 0.0264(18) Uani 1 1 d . . .
H30 H 0.8527 0.5206 0.4729 0.032 Uiso 1 1 calc R . .
C31 C 0.9047(5) 0.4498(5) 0.3200(4) 0.0185(16) Uani 1 1 d . . .
C32 C 1.0005(5) 0.4542(6) 0.3041(5) 0.0274(19) Uani 1 1 d . . .
H32 H 1.0427 0.4037 0.3168 0.033 Uiso 1 1 calc R . .
C33 C 1.0341(6) 0.5335(7) 0.2693(5) 0.039(2) Uani 1 1 d . . .
H33 H 1.0993 0.5359 0.2585 0.047 Uiso 1 1 calc R . .
C34 C 0.9753(6) 0.6082(6) 0.2504(5) 0.0307(19) Uani 1 1 d . . .
H34 H 1.0000 0.6619 0.2276 0.037 Uiso 1 1 calc R . .
C35 C 0.8780(5) 0.6040(6) 0.2655(4) 0.0244(18) Uani 1 1 d . . .
H35 H 0.8358 0.6542 0.2517 0.029 Uiso 1 1 calc R . .
C36 C 0.8443(5) 0.5262(5) 0.3006(4) 0.0217(17) Uani 1 1 d . . .
H36 H 0.7792 0.5242 0.3118 0.026 Uiso 1 1 calc R . .
C37 C 0.9718(4) 0.1504(5) 0.1586(4) 0.0140(15) Uani 1 1 d . . .
C38 C 1.0236(5) 0.0678(6) 0.1428(4) 0.0220(17) Uani 1 1 d . . .
H38 H 1.0117 0.0114 0.1681 0.026 Uiso 1 1 calc R . .
C39 C 1.0928(5) 0.0686(6) 0.0896(5) 0.0276(19) Uani 1 1 d . . .
H39 H 1.1276 0.0126 0.0779 0.033 Uiso 1 1 calc R . .
C40 C 1.1101(5) 0.1523(6) 0.0540(5) 0.0273(19) Uani 1 1 d . . .
H40 H 1.1572 0.1530 0.0178 0.033 Uiso 1 1 calc R . .
C41 C 1.0605(5) 0.2337(6) 0.0703(5) 0.030(2) Uani 1 1 d . . .
H41 H 1.0737 0.2904 0.0458 0.036 Uiso 1 1 calc R . .
C42 C 0.9908(5) 0.2334(6) 0.1226(4) 0.0235(18) Uani 1 1 d . . .
H42 H 0.9562 0.2898 0.1337 0.028 Uiso 1 1 calc R . .
C43 C 0.8355(5) 0.0358(5) 0.2331(4) 0.0159(15) Uani 1 1 d . . .
C44 C 0.8218(5) 0.0055(6) 0.3107(5) 0.0256(18) Uani 1 1 d . . .
H44 H 0.8486 0.0457 0.3658 0.031 Uiso 1 1 calc R . .
C45 C 0.7688(5) -0.0834(6) 0.3073(5) 0.035(2) Uani 1 1 d . . .
H45 H 0.7582 -0.1038 0.3599 0.042 Uiso 1 1 calc R . .
C46 C 0.7320(6) -0.1417(6) 0.2274(6) 0.040(2) Uani 1 1 d . . .
H46 H 0.6982 -0.2038 0.2254 0.048 Uiso 1 1 calc R . .
C47 C 0.7434(5) -0.1113(6) 0.1492(5) 0.0291(19) Uani 1 1 d . . .
H47 H 0.7155 -0.1514 0.0942 0.035 Uiso 1 1 calc R . .
C48 C 0.7955(5) -0.0225(5) 0.1520(5) 0.0238(17) Uani 1 1 d . . .
H48 H 0.8040 -0.0015 0.0990 0.029 Uiso 1 1 calc R . .
C49 C 0.1562(8) 0.8345(9) 0.3698(7) 0.080(4) Uani 1 1 d U . .
H49A H 0.1513 0.7679 0.3850 0.096 Uiso 1 1 calc R . .
H49B H 0.1916 0.8320 0.3211 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.0330(3) 0.8691(2) 0.3321(3) 0.1134(13) Uani 1 1 d U . .
Cl2 Cl 0.2262(4) 0.9129(3) 0.4606(2) 0.1371(17) Uani 1 1 d U . .
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'
Cl Cl 0.1484 0.1585 '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
P1 Ni1 P2 88.01(7) . . ?
P1 Ni1 S3 91.00(7) . . ?
P2 Ni1 S3 167.55(8) . . ?
P1 Ni1 S6 169.08(8) . . ?
P2 Ni1 S6 92.54(7) . . ?
S3 Ni1 S6 90.78(7) . . ?
C3 Fe1 C2 91.6(3) . . ?
C3 Fe1 C1 106.4(4) . . ?
C2 Fe1 C1 94.6(3) . . ?
C3 Fe1 S1 146.9(3) . . ?
C2 Fe1 S1 94.3(2) . . ?
C1 Fe1 S1 105.5(2) . . ?
C3 Fe1 S2 88.2(2) . . ?
C2 Fe1 S2 173.1(3) . . ?
C1 Fe1 S2 92.0(2) . . ?
S1 Fe1 S2 82.16(7) . . ?
C3 Fe1 Fe2 92.1(3) . . ?
C2 Fe1 Fe2 97.0(3) . . ?
C1 Fe1 Fe2 157.7(2) . . ?
S1 Fe1 Fe2 54.83(6) . . ?
S2 Fe1 Fe2 76.11(6) . . ?
C6 Fe2 C4 102.8(3) . . ?
C6 Fe2 C5 92.7(3) . . ?
C4 Fe2 C5 96.4(3) . . ?
C6 Fe2 C15 85.3(3) . . ?
C4 Fe2 C15 90.7(3) . . ?
C5 Fe2 C15 172.9(3) . . ?
C6 Fe2 S1 154.9(3) . . ?
C4 Fe2 S1 100.6(2) . . ?
C5 Fe2 S1 93.6(2) . . ?
C15 Fe2 S1 85.5(2) . . ?
C6 Fe2 Fe1 101.5(2) . . ?
C4 Fe2 Fe1 152.0(2) . . ?
C5 Fe2 Fe1 96.2(2) . . ?
C15 Fe2 Fe1 77.5(2) . . ?
S1 Fe2 Fe1 53.72(6) . . ?
C8 Fe3 C9 91.7(3) . . ?
C8 Fe3 C7 94.2(3) . . ?
C9 Fe3 C7 104.2(3) . . ?
C8 Fe3 S4 95.8(2) . . ?
C9 Fe3 S4 147.5(3) . . ?
C7 Fe3 S4 106.7(2) . . ?
C8 Fe3 S5 173.9(2) . . ?
C9 Fe3 S5 87.1(2) . . ?
C7 Fe3 S5 92.0(2) . . ?
S4 Fe3 S5 82.18(7) . . ?
C8 Fe3 Fe4 98.3(2) . . ?
C9 Fe3 Fe4 93.1(3) . . ?
C7 Fe3 Fe4 158.4(2) . . ?
S4 Fe3 Fe4 54.62(6) . . ?
S5 Fe3 Fe4 75.82(6) . . ?
C11 Fe4 C12 91.8(3) . . ?
C11 Fe4 C10 96.5(3) . . ?
C12 Fe4 C10 103.2(3) . . ?
C11 Fe4 C18 172.3(3) . . ?
C12 Fe4 C18 86.4(3) . . ?
C10 Fe4 C18 91.2(3) . . ?
C11 Fe4 S4 94.3(2) . . ?
C12 Fe4 S4 155.8(2) . . ?
C10 Fe4 S4 99.3(2) . . ?
C18 Fe4 S4 84.35(19) . . ?
C11 Fe4 Fe3 94.9(2) . . ?
C12 Fe4 Fe3 102.4(2) . . ?
C10 Fe4 Fe3 151.5(2) . . ?
C18 Fe4 Fe3 78.2(2) . . ?
S4 Fe4 Fe3 53.76(5) . . ?
C13 S1 Fe1 114.2(3) . . ?
C13 S1 Fe2 112.8(3) . . ?
Fe1 S1 Fe2 71.44(7) . . ?
C15 S2 Fe1 92.4(2) . . ?
C15 S3 Ni1 100.6(2) . . ?
C16 S4 Fe3 114.2(2) . . ?
C16 S4 Fe4 112.0(3) . . ?
Fe3 S4 Fe4 71.61(6) . . ?
C18 S5 Fe3 93.7(2) . . ?
C18 S6 Ni1 100.2(2) . . ?
C25 P1 C31 107.2(3) . . ?
C25 P1 C19 105.0(3) . . ?
C31 P1 C19 106.4(3) . . ?
C25 P1 Ni1 122.7(2) . . ?
C31 P1 Ni1 104.7(2) . . ?
C19 P1 Ni1 109.8(2) . . ?
C37 P2 C20 104.9(3) . . ?
C37 P2 C43 107.0(3) . . ?
C20 P2 C43 105.0(3) . . ?
C37 P2 Ni1 121.7(2) . . ?
C20 P2 Ni1 109.0(2) . . ?
C43 P2 Ni1 108.1(2) . . ?
O1 C1 Fe1 178.5(7) . . ?
O2 C2 Fe1 177.1(7) . . ?
O3 C3 Fe1 178.0(7) . . ?
O4 C4 Fe2 177.6(7) . . ?
O5 C5 Fe2 176.9(7) . . ?
O6 C6 Fe2 179.6(7) . . ?
O7 C7 Fe3 178.5(6) . . ?
O8 C8 Fe3 178.2(6) . . ?
O9 C9 Fe3 177.8(6) . . ?
O10 C10 Fe4 177.2(7) . . ?
O11 C11 Fe4 178.4(7) . . ?
O12 C12 Fe4 179.5(8) . . ?
C14 C13 S1 112.1(6) . . ?
C14 C13 H13A 109.2 . . ?
S1 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
S1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 S3 121.8(4) . . ?
S2 C15 Fe2 113.6(4) . . ?
S3 C15 Fe2 124.6(4) . . ?
C17 C16 S4 111.1(5) . . ?
C17 C16 H16A 109.4 . . ?
S4 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
S4 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C18 S5 121.9(4) . . ?
S6 C18 Fe4 125.8(4) . . ?
S5 C18 Fe4 112.2(4) . . ?
C24 C19 C20 120.7(6) . . ?
C24 C19 P1 124.0(5) . . ?
C20 C19 P1 115.2(5) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 P2 123.8(5) . . ?
C19 C20 P2 117.0(5) . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 119.1(7) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C26 C25 C30 120.2(6) . . ?
C26 C25 P1 117.4(6) . . ?
C30 C25 P1 122.4(6) . . ?
C27 C26 C25 119.5(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 119.9(8) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 118.7(7) . . ?
C32 C31 P1 121.4(6) . . ?
C36 C31 P1 119.3(5) . . ?
C31 C32 C33 119.5(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 121.9(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.0(7) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 121.3(7) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C37 C38 119.9(6) . . ?
C42 C37 P2 117.4(5) . . ?
C38 C37 P2 122.3(5) . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.3(7) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 121.1(7) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.1(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.8(7) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 C48 120.2(7) . . ?
C44 C43 P2 120.1(5) . . ?
C48 C43 P2 119.1(5) . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 119.6(8) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 121.0(8) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 119.7(7) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 119.5(7) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
Cl2 C49 Cl1 113.9(7) . . ?
Cl2 C49 H49A 108.8 . . ?
Cl1 C49 H49A 108.8 . . ?
Cl2 C49 H49B 108.8 . . ?
Cl1 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
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
Ni1 P1 2.164(2) . ?
Ni1 P2 2.1741(19) . ?
Ni1 S3 2.2337(18) . ?
Ni1 S6 2.2392(19) . ?
Fe1 C3 1.779(9) . ?
Fe1 C2 1.787(8) . ?
Fe1 C1 1.795(8) . ?
Fe1 S1 2.235(2) . ?
Fe1 S2 2.327(2) . ?
Fe1 Fe2 2.6286(16) . ?
Fe2 C6 1.786(8) . ?
Fe2 C4 1.809(9) . ?
Fe2 C5 1.820(7) . ?
Fe2 C15 1.976(6) . ?
Fe2 S1 2.267(2) . ?
Fe3 C8 1.768(7) . ?
Fe3 C9 1.815(8) . ?
Fe3 C7 1.832(8) . ?
Fe3 S4 2.2412(19) . ?
Fe3 S5 2.322(2) . ?
Fe3 Fe4 2.6368(15) . ?
Fe4 C11 1.806(8) . ?
Fe4 C12 1.811(8) . ?
Fe4 C10 1.822(8) . ?
Fe4 C18 1.985(6) . ?
Fe4 S4 2.266(2) . ?
S1 C13 1.828(7) . ?
S2 C15 1.680(7) . ?
S3 C15 1.700(7) . ?
S4 C16 1.839(7) . ?
S5 C18 1.692(7) . ?
S6 C18 1.687(7) . ?
P1 C25 1.819(7) . ?
P1 C31 1.824(7) . ?
P1 C19 1.837(6) . ?
P2 C37 1.820(6) . ?
P2 C20 1.830(6) . ?
P2 C43 1.827(7) . ?
O1 C1 1.154(9) . ?
O2 C2 1.152(8) . ?
O3 C3 1.184(8) . ?
O4 C4 1.152(9) . ?
O5 C5 1.151(8) . ?
O6 C6 1.145(8) . ?
O7 C7 1.140(8) . ?
O8 C8 1.160(7) . ?
O9 C9 1.134(8) . ?
O10 C10 1.129(8) . ?
O11 C11 1.150(8) . ?
O12 C12 1.136(8) . ?
C13 C14 1.521(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.530(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C24 1.388(9) . ?
C19 C20 1.400(9) . ?
C20 C21 1.397(9) . ?
C21 C22 1.377(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(10) . ?
C25 C30 1.392(10) . ?
C26 C27 1.381(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(9) . ?
C31 C36 1.409(10) . ?
C32 C33 1.397(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.393(10) . ?
C37 C38 1.401(9) . ?
C38 C39 1.396(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(9) . ?
C43 C48 1.395(9) . ?
C44 C45 1.389(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 Cl2 1.735(11) . ?
C49 Cl1 1.787(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 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
C3 Fe1 Fe2 C6 -1.6(3) . . . . ?
C2 Fe1 Fe2 C6 -93.6(3) . . . . ?
C1 Fe1 Fe2 C6 145.3(6) . . . . ?
S1 Fe1 Fe2 C6 176.1(2) . . . . ?
S2 Fe1 Fe2 C6 86.0(2) . . . . ?
C3 Fe1 Fe2 C4 -151.3(6) . . . . ?
C2 Fe1 Fe2 C4 116.8(6) . . . . ?
C1 Fe1 Fe2 C4 -4.4(8) . . . . ?
S1 Fe1 Fe2 C4 26.5(5) . . . . ?
S2 Fe1 Fe2 C4 -63.7(5) . . . . ?
C3 Fe1 Fe2 C5 92.4(3) . . . . ?
C2 Fe1 Fe2 C5 0.5(3) . . . . ?
C1 Fe1 Fe2 C5 -120.7(6) . . . . ?
S1 Fe1 Fe2 C5 -89.9(2) . . . . ?
S2 Fe1 Fe2 C5 -180.0(2) . . . . ?
C3 Fe1 Fe2 C15 -84.2(3) . . . . ?
C2 Fe1 Fe2 C15 -176.1(3) . . . . ?
C1 Fe1 Fe2 C15 62.8(6) . . . . ?
S1 Fe1 Fe2 C15 93.61(19) . . . . ?
S2 Fe1 Fe2 C15 3.47(19) . . . . ?
C3 Fe1 Fe2 S1 -177.8(2) . . . . ?
C2 Fe1 Fe2 S1 90.3(2) . . . . ?
C1 Fe1 Fe2 S1 -30.8(6) . . . . ?
S2 Fe1 Fe2 S1 -90.14(8) . . . . ?
C8 Fe3 Fe4 C11 0.6(3) . . . . ?
C9 Fe3 Fe4 C11 -91.6(3) . . . . ?
C7 Fe3 Fe4 C11 125.1(6) . . . . ?
S4 Fe3 Fe4 C11 91.8(2) . . . . ?
S5 Fe3 Fe4 C11 -177.8(2) . . . . ?
C8 Fe3 Fe4 C12 93.5(3) . . . . ?
C9 Fe3 Fe4 C12 1.4(3) . . . . ?
C7 Fe3 Fe4 C12 -142.0(6) . . . . ?
S4 Fe3 Fe4 C12 -175.2(2) . . . . ?
S5 Fe3 Fe4 C12 -84.8(2) . . . . ?
C8 Fe3 Fe4 C10 -112.6(5) . . . . ?
C9 Fe3 Fe4 C10 155.2(5) . . . . ?
C7 Fe3 Fe4 C10 11.9(7) . . . . ?
S4 Fe3 Fe4 C10 -21.4(4) . . . . ?
S5 Fe3 Fe4 C10 69.0(5) . . . . ?
C8 Fe3 Fe4 C18 177.1(3) . . . . ?
C9 Fe3 Fe4 C18 85.0(3) . . . . ?
C7 Fe3 Fe4 C18 -58.4(6) . . . . ?
S4 Fe3 Fe4 C18 -91.61(19) . . . . ?
S5 Fe3 Fe4 C18 -1.20(18) . . . . ?
C8 Fe3 Fe4 S4 -91.2(2) . . . . ?
C9 Fe3 Fe4 S4 176.6(2) . . . . ?
C7 Fe3 Fe4 S4 33.3(6) . . . . ?
S5 Fe3 Fe4 S4 90.42(8) . . . . ?
C3 Fe1 S1 C13 111.4(5) . . . . ?
C2 Fe1 S1 C13 11.7(4) . . . . ?
C1 Fe1 S1 C13 -84.3(4) . . . . ?
S2 Fe1 S1 C13 -174.2(3) . . . . ?
Fe2 Fe1 S1 C13 107.3(3) . . . . ?
C3 Fe1 S1 Fe2 4.1(5) . . . . ?
C2 Fe1 S1 Fe2 -95.6(3) . . . . ?
C1 Fe1 S1 Fe2 168.4(2) . . . . ?
S2 Fe1 S1 Fe2 78.49(6) . . . . ?
C6 Fe2 S1 C13 -118.0(6) . . . . ?
C4 Fe2 S1 C13 83.2(4) . . . . ?
C5 Fe2 S1 C13 -14.0(4) . . . . ?
C15 Fe2 S1 C13 173.1(4) . . . . ?
Fe1 Fe2 S1 C13 -109.1(3) . . . . ?
C6 Fe2 S1 Fe1 -9.0(5) . . . . ?
C4 Fe2 S1 Fe1 -167.7(2) . . . . ?
C5 Fe2 S1 Fe1 95.1(2) . . . . ?
C15 Fe2 S1 Fe1 -77.8(2) . . . . ?
C3 Fe1 S2 C15 88.7(3) . . . . ?
C2 Fe1 S2 C15 0(2) . . . . ?
C1 Fe1 S2 C15 -165.0(3) . . . . ?
S1 Fe1 S2 C15 -59.6(2) . . . . ?
Fe2 Fe1 S2 C15 -4.0(2) . . . . ?
P1 Ni1 S3 C15 -109.1(2) . . . . ?
P2 Ni1 S3 C15 -23.9(5) . . . . ?
S6 Ni1 S3 C15 81.6(2) . . . . ?
C8 Fe3 S4 C16 -10.4(4) . . . . ?
C9 Fe3 S4 C16 -112.8(5) . . . . ?
C7 Fe3 S4 C16 85.7(4) . . . . ?
S5 Fe3 S4 C16 175.4(3) . . . . ?
Fe4 Fe3 S4 C16 -106.5(3) . . . . ?
C8 Fe3 S4 Fe4 96.0(2) . . . . ?
C9 Fe3 S4 Fe4 -6.3(4) . . . . ?
C7 Fe3 S4 Fe4 -167.9(2) . . . . ?
S5 Fe3 S4 Fe4 -78.13(7) . . . . ?
C11 Fe4 S4 C16 16.5(3) . . . . ?
C12 Fe4 S4 C16 120.8(6) . . . . ?
C10 Fe4 S4 C16 -80.7(3) . . . . ?
C18 Fe4 S4 C16 -171.1(3) . . . . ?
Fe3 Fe4 S4 C16 109.4(3) . . . . ?
C11 Fe4 S4 Fe3 -92.9(2) . . . . ?
C12 Fe4 S4 Fe3 11.4(6) . . . . ?
C10 Fe4 S4 Fe3 169.9(2) . . . . ?
C18 Fe4 S4 Fe3 79.5(2) . . . . ?
C8 Fe3 S5 C18 -14.1(19) . . . . ?
C9 Fe3 S5 C18 -92.5(3) . . . . ?
C7 Fe3 S5 C18 163.4(3) . . . . ?
S4 Fe3 S5 C18 56.8(2) . . . . ?
Fe4 Fe3 S5 C18 1.4(2) . . . . ?
P1 Ni1 S6 C18 -23.8(5) . . . . ?
P2 Ni1 S6 C18 -116.4(2) . . . . ?
S3 Ni1 S6 C18 75.6(2) . . . . ?
P2 Ni1 P1 C25 -133.0(3) . . . . ?
S3 Ni1 P1 C25 34.6(3) . . . . ?
S6 Ni1 P1 C25 133.9(4) . . . . ?
P2 Ni1 P1 C31 104.8(2) . . . . ?
S3 Ni1 P1 C31 -87.6(2) . . . . ?
S6 Ni1 P1 C31 11.7(5) . . . . ?
P2 Ni1 P1 C19 -9.1(2) . . . . ?
S3 Ni1 P1 C19 158.5(2) . . . . ?
S6 Ni1 P1 C19 -102.1(5) . . . . ?
P1 Ni1 P2 C37 -113.7(3) . . . . ?
S3 Ni1 P2 C37 160.7(4) . . . . ?
S6 Ni1 P2 C37 55.3(3) . . . . ?
P1 Ni1 P2 C20 8.4(2) . . . . ?
S3 Ni1 P2 C20 -77.2(4) . . . . ?
S6 Ni1 P2 C20 177.5(2) . . . . ?
P1 Ni1 P2 C43 122.0(2) . . . . ?
S3 Ni1 P2 C43 36.4(5) . . . . ?
S6 Ni1 P2 C43 -69.0(2) . . . . ?
C3 Fe1 C1 O1 162(25) . . . . ?
C2 Fe1 C1 O1 -105(25) . . . . ?
S1 Fe1 C1 O1 -9(25) . . . . ?
S2 Fe1 C1 O1 73(25) . . . . ?
Fe2 Fe1 C1 O1 17(25) . . . . ?
C3 Fe1 C2 O2 58(14) . . . . ?
C1 Fe1 C2 O2 -48(14) . . . . ?
S1 Fe1 C2 O2 -154(14) . . . . ?
S2 Fe1 C2 O2 147(12) . . . . ?
Fe2 Fe1 C2 O2 151(14) . . . . ?
C2 Fe1 C3 O3 -3(21) . . . . ?
C1 Fe1 C3 O3 92(21) . . . . ?
S1 Fe1 C3 O3 -103(21) . . . . ?
S2 Fe1 C3 O3 -176(100) . . . . ?
Fe2 Fe1 C3 O3 -100(21) . . . . ?
C6 Fe2 C4 O4 -100(17) . . . . ?
C5 Fe2 C4 O4 166(17) . . . . ?
C15 Fe2 C4 O4 -14(17) . . . . ?
S1 Fe2 C4 O4 71(17) . . . . ?
Fe1 Fe2 C4 O4 50(18) . . . . ?
C6 Fe2 C5 O5 -38(13) . . . . ?
C4 Fe2 C5 O5 65(13) . . . . ?
C15 Fe2 C5 O5 -111(13) . . . . ?
S1 Fe2 C5 O5 166(13) . . . . ?
Fe1 Fe2 C5 O5 -140(13) . . . . ?
C4 Fe2 C6 O6 58(100) . . . . ?
C5 Fe2 C6 O6 155(100) . . . . ?
C15 Fe2 C6 O6 -31(100) . . . . ?
S1 Fe2 C6 O6 -100(100) . . . . ?
Fe1 Fe2 C6 O6 -108(100) . . . . ?
C8 Fe3 C7 O7 58(26) . . . . ?
C9 Fe3 C7 O7 150(26) . . . . ?
S4 Fe3 C7 O7 -40(26) . . . . ?
S5 Fe3 C7 O7 -122(26) . . . . ?
Fe4 Fe3 C7 O7 -68(26) . . . . ?
C9 Fe3 C8 O8 -61(19) . . . . ?
C7 Fe3 C8 O8 43(19) . . . . ?
S4 Fe3 C8 O8 150(19) . . . . ?
S5 Fe3 C8 O8 -140(18) . . . . ?
Fe4 Fe3 C8 O8 -155(19) . . . . ?
C8 Fe3 C9 O9 -29(20) . . . . ?
C7 Fe3 C9 O9 -124(20) . . . . ?
S4 Fe3 C9 O9 74(20) . . . . ?
S5 Fe3 C9 O9 145(20) . . . . ?
Fe4 Fe3 C9 O9 69(20) . . . . ?
C11 Fe4 C10 O10 -110(13) . . . . ?
C12 Fe4 C10 O10 156(13) . . . . ?
C18 Fe4 C10 O10 70(13) . . . . ?
S4 Fe4 C10 O10 -15(13) . . . . ?
Fe3 Fe4 C10 O10 3(14) . . . . ?
C12 Fe4 C11 O11 44(23) . . . . ?
C10 Fe4 C11 O11 -59(23) . . . . ?
C18 Fe4 C11 O11 121(22) . . . . ?
S4 Fe4 C11 O11 -159(23) . . . . ?
Fe3 Fe4 C11 O11 147(23) . . . . ?
C11 Fe4 C12 O12 -40(100) . . . . ?
C10 Fe4 C12 O12 57(100) . . . . ?
C18 Fe4 C12 O12 147(100) . . . . ?
S4 Fe4 C12 O12 -145(100) . . . . ?
Fe3 Fe4 C12 O12 -136(100) . . . . ?
Fe1 S1 C13 C14 -161.2(5) . . . . ?
Fe2 S1 C13 C14 -82.2(6) . . . . ?
Fe1 S2 C15 S3 -173.1(4) . . . . ?
Fe1 S2 C15 Fe2 5.6(3) . . . . ?
Ni1 S3 C15 S2 -5.3(4) . . . . ?
Ni1 S3 C15 Fe2 176.1(3) . . . . ?
C6 Fe2 C15 S2 -107.9(4) . . . . ?
C4 Fe2 C15 S2 149.2(4) . . . . ?
C5 Fe2 C15 S2 -34(3) . . . . ?
S1 Fe2 C15 S2 48.7(3) . . . . ?
Fe1 Fe2 C15 S2 -5.1(3) . . . . ?
C6 Fe2 C15 S3 70.7(4) . . . . ?
C4 Fe2 C15 S3 -32.1(4) . . . . ?
C5 Fe2 C15 S3 145(2) . . . . ?
S1 Fe2 C15 S3 -132.6(4) . . . . ?
Fe1 Fe2 C15 S3 173.6(4) . . . . ?
Fe3 S4 C16 C17 152.2(5) . . . . ?
Fe4 S4 C16 C17 73.2(6) . . . . ?
Ni1 S6 C18 S5 5.1(4) . . . . ?
Ni1 S6 C18 Fe4 -176.4(3) . . . . ?
Fe3 S5 C18 S6 176.8(4) . . . . ?
Fe3 S5 C18 Fe4 -1.9(3) . . . . ?
C11 Fe4 C18 S6 -150(2) . . . . ?
C12 Fe4 C18 S6 -73.5(5) . . . . ?
C10 Fe4 C18 S6 29.7(4) . . . . ?
S4 Fe4 C18 S6 129.0(4) . . . . ?
Fe3 Fe4 C18 S6 -176.9(4) . . . . ?
C11 Fe4 C18 S5 28(2) . . . . ?
C12 Fe4 C18 S5 105.2(4) . . . . ?
C10 Fe4 C18 S5 -151.6(4) . . . . ?
S4 Fe4 C18 S5 -52.4(3) . . . . ?
Fe3 Fe4 C18 S5 1.7(3) . . . . ?
C25 P1 C19 C24 -34.9(7) . . . . ?
C31 P1 C19 C24 78.5(6) . . . . ?
Ni1 P1 C19 C24 -168.7(5) . . . . ?
C25 P1 C19 C20 141.8(5) . . . . ?
C31 P1 C19 C20 -104.7(5) . . . . ?
Ni1 P1 C19 C20 8.1(6) . . . . ?
C24 C19 C20 C21 -3.0(10) . . . . ?
P1 C19 C20 C21 -179.9(5) . . . . ?
C24 C19 C20 P2 175.5(5) . . . . ?
P1 C19 C20 P2 -1.3(7) . . . . ?
C37 P2 C20 C21 -55.6(7) . . . . ?
C43 P2 C20 C21 57.0(6) . . . . ?
Ni1 P2 C20 C21 172.5(5) . . . . ?
C37 P2 C20 C19 125.9(5) . . . . ?
C43 P2 C20 C19 -121.5(5) . . . . ?
Ni1 P2 C20 C19 -5.9(6) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
P2 C20 C21 C22 -177.3(5) . . . . ?
C20 C21 C22 C23 0.0(11) . . . . ?
C21 C22 C23 C24 0.8(11) . . . . ?
C22 C23 C24 C19 -2.6(11) . . . . ?
C20 C19 C24 C23 3.8(10) . . . . ?
P1 C19 C24 C23 -179.7(5) . . . . ?
C31 P1 C25 C26 166.9(5) . . . . ?
C19 P1 C25 C26 -80.2(6) . . . . ?
Ni1 P1 C25 C26 45.9(6) . . . . ?
C31 P1 C25 C30 -15.3(6) . . . . ?
C19 P1 C25 C30 97.6(6) . . . . ?
Ni1 P1 C25 C30 -136.3(5) . . . . ?
C30 C25 C26 C27 -1.3(10) . . . . ?
P1 C25 C26 C27 176.5(5) . . . . ?
C25 C26 C27 C28 2.2(10) . . . . ?
C26 C27 C28 C29 -1.8(11) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C29 C30 C25 0.2(11) . . . . ?
C26 C25 C30 C29 0.2(10) . . . . ?
P1 C25 C30 C29 -177.5(5) . . . . ?
C25 P1 C31 C32 136.2(6) . . . . ?
C19 P1 C31 C32 24.2(7) . . . . ?
Ni1 P1 C31 C32 -92.0(6) . . . . ?
C25 P1 C31 C36 -52.9(6) . . . . ?
C19 P1 C31 C36 -164.9(5) . . . . ?
Ni1 P1 C31 C36 78.9(6) . . . . ?
C36 C31 C32 C33 -0.2(11) . . . . ?
P1 C31 C32 C33 170.8(6) . . . . ?
C31 C32 C33 C34 0.3(13) . . . . ?
C32 C33 C34 C35 -0.9(12) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C34 C35 C36 C31 -1.3(11) . . . . ?
C32 C31 C36 C35 0.7(10) . . . . ?
P1 C31 C36 C35 -170.4(6) . . . . ?
C20 P2 C37 C42 -93.5(6) . . . . ?
C43 P2 C37 C42 155.3(5) . . . . ?
Ni1 P2 C37 C42 30.5(6) . . . . ?
C20 P2 C37 C38 79.3(6) . . . . ?
C43 P2 C37 C38 -31.8(6) . . . . ?
Ni1 P2 C37 C38 -156.6(5) . . . . ?
C42 C37 C38 C39 -1.1(10) . . . . ?
P2 C37 C38 C39 -173.8(5) . . . . ?
C37 C38 C39 C40 0.8(11) . . . . ?
C38 C39 C40 C41 0.0(12) . . . . ?
C39 C40 C41 C42 -0.5(12) . . . . ?
C40 C41 C42 C37 0.2(11) . . . . ?
C38 C37 C42 C41 0.6(11) . . . . ?
P2 C37 C42 C41 173.7(5) . . . . ?
C37 P2 C43 C44 141.4(5) . . . . ?
C20 P2 C43 C44 30.3(6) . . . . ?
Ni1 P2 C43 C44 -85.9(5) . . . . ?
C37 P2 C43 C48 -47.5(6) . . . . ?
C20 P2 C43 C48 -158.6(5) . . . . ?
Ni1 P2 C43 C48 85.2(5) . . . . ?
C48 C43 C44 C45 0.6(10) . . . . ?
P2 C43 C44 C45 171.6(6) . . . . ?
C43 C44 C45 C46 1.2(12) . . . . ?
C44 C45 C46 C47 -2.6(12) . . . . ?
C45 C46 C47 C48 2.2(11) . . . . ?
C46 C47 C48 C43 -0.4(11) . . . . ?
C44 C43 C48 C47 -0.9(10) . . . . ?
P2 C43 C48 C47 -172.1(5) . . . . ?
