#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316972.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_4316972
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            'C52.25 H34.5 Cl0.5 Fe4 Ni O12 P2 S6'
_chemical_formula_weight         1408.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.014(7)
_cell_length_b                   14.720(3)
_cell_length_c                   27.319(6)
_cell_measurement_reflns_used    18096
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.108
_cell_measurement_theta_min      1.542
_cell_volume                     11658(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43162
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10301
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+48.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                9160
_reflns_number_total             10301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101451y_si_001_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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        11658(4)
_cod_original_formula_sum        'C52.25 H34.50 Cl0.50 Fe4 Ni O12 P2 S6'
_cod_database_code               4316972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ni1 Ni 0.21153(2) 0.88294(4) 0.13190(3) 0.02451(17) Uani 1 1 d . . .
Fe1 Fe 0.38518(3) 0.95464(6) 0.27184(3) 0.0297(2) Uani 1 1 d . . .
Fe2 Fe 0.35798(3) 0.97678(5) 0.16104(3) 0.0283(2) Uani 1 1 d . . .
Fe3 Fe 0.15935(3) 1.20801(5) 0.07181(3) 0.02515(19) Uani 1 1 d . . .
Fe4 Fe 0.10858(3) 1.14472(5) -0.03548(3) 0.0283(2) Uani 1 1 d . . .
P1 P 0.21036(5) 0.73736(10) 0.11571(6) 0.0289(3) Uani 1 1 d . . .
P2 P 0.17356(5) 0.85369(9) 0.17162(6) 0.0257(3) Uani 1 1 d . . .
S1 S 0.35226(4) 1.08166(10) 0.21704(6) 0.0286(3) Uani 1 1 d . . .
S2 S 0.31019(5) 0.90195(10) 0.21577(6) 0.0313(3) Uani 1 1 d . . .
S3 S 0.24850(5) 0.91544(9) 0.08853(6) 0.0291(3) Uani 1 1 d . . .
S4 S 0.21050(4) 1.02981(9) 0.15114(6) 0.0263(3) Uani 1 1 d . . .
S5 S 0.13966(5) 1.01650(9) 0.02294(6) 0.0306(3) Uani 1 1 d . . .
S6 S 0.08476(4) 1.16534(9) 0.02490(6) 0.0271(3) Uani 1 1 d . . .
O1 O 0.41243(17) 0.7635(3) 0.2860(2) 0.0553(12) Uani 1 1 d . . .
O2 O 0.48221(15) 1.0091(3) 0.3325(2) 0.0511(12) Uani 1 1 d . . .
O3 O 0.38190(14) 0.9897(3) 0.37572(19) 0.0475(11) Uani 1 1 d . . .
O4 O 0.44996(14) 1.0414(3) 0.1947(2) 0.0464(11) Uani 1 1 d . . .
O5 O 0.37470(19) 0.7896(3) 0.1422(3) 0.0602(14) Uani 1 1 d . . .
O6 O 0.30933(16) 1.0508(3) 0.04002(19) 0.0517(12) Uani 1 1 d . . .
O7 O 0.24821(15) 1.2089(3) 0.0842(2) 0.0455(11) Uani 1 1 d . . .
O8 O 0.18443(16) 1.2427(3) 0.19218(18) 0.0461(11) Uani 1 1 d . . .
O9 O 0.13458(15) 1.3989(3) 0.03275(18) 0.0425(10) Uani 1 1 d . . .
O10 O 0.08531(18) 1.3229(3) -0.0941(2) 0.0535(12) Uani 1 1 d . . .
O11 O 0.03681(16) 1.0383(3) -0.1373(2) 0.0561(13) Uani 1 1 d . . .
O12 O 0.18581(16) 1.1300(4) -0.0489(2) 0.0538(12) Uani 1 1 d . . .
C1 C 0.4012(2) 0.8387(5) 0.2797(3) 0.0408(14) Uani 1 1 d . . .
C2 C 0.4438(2) 0.9902(4) 0.3072(3) 0.0364(14) Uani 1 1 d . . .
C3 C 0.38346(18) 0.9751(4) 0.3354(3) 0.0327(12) Uani 1 1 d . . .
C4 C 0.4145(2) 1.0171(4) 0.1818(3) 0.0338(13) Uani 1 1 d . . .
C5 C 0.3686(2) 0.8637(5) 0.1494(3) 0.0417(15) Uani 1 1 d . . .
C6 C 0.3277(2) 1.0224(4) 0.0869(3) 0.0360(13) Uani 1 1 d . . .
C7 C 0.2139(2) 1.2115(4) 0.0796(2) 0.0309(12) Uani 1 1 d . . .
C8 C 0.17536(19) 1.2292(4) 0.1458(2) 0.0314(12) Uani 1 1 d . . .
C9 C 0.14431(19) 1.3250(4) 0.0478(2) 0.0306(12) Uani 1 1 d . . .
C10 C 0.0933(2) 1.2538(4) -0.0711(3) 0.0370(13) Uani 1 1 d . . .
C11 C 0.0640(2) 1.0801(4) -0.0977(3) 0.0376(13) Uani 1 1 d . . .
C12 C 0.1556(2) 1.1366(4) -0.0437(2) 0.0379(14) Uani 1 1 d . . .
C13 C 0.39050(18) 1.1750(4) 0.2358(2) 0.0303(12) Uani 1 1 d . . .
C14 C 0.3873(2) 1.2263(4) 0.1908(3) 0.0359(13) Uani 1 1 d . . .
H14 H 0.3676 1.2076 0.1517 0.043 Uiso 1 1 calc R . .
C15 C 0.4131(2) 1.3049(4) 0.2036(3) 0.0450(16) Uani 1 1 d . . .
H15 H 0.4107 1.3386 0.1732 0.054 Uiso 1 1 calc R . .
C16 C 0.4422(2) 1.3331(5) 0.2609(3) 0.0450(15) Uani 1 1 d . . .
H16 H 0.4598 1.3854 0.2695 0.054 Uiso 1 1 calc R . .
C17 C 0.4454(2) 1.2835(5) 0.3062(3) 0.0435(15) Uani 1 1 d . . .
H17 H 0.4644 1.3037 0.3450 0.052 Uiso 1 1 calc R . .
C18 C 0.42049(19) 1.2048(4) 0.2940(3) 0.0363(13) Uani 1 1 d . . .
H18 H 0.4236 1.1710 0.3249 0.044 Uiso 1 1 calc R . .
C19 C 0.30142(18) 0.9286(4) 0.1500(2) 0.0281(11) Uani 1 1 d . . .
C20 C 0.17162(17) 1.0769(4) 0.0856(2) 0.0257(11) Uani 1 1 d . . .
C21 C 0.04814(18) 1.2579(4) 0.0144(2) 0.0286(11) Uani 1 1 d . . .
C22 C 0.0449(2) 1.2770(4) 0.0620(3) 0.0398(14) Uani 1 1 d . . .
H22 H 0.0637 1.2464 0.0977 0.048 Uiso 1 1 calc R . .
C23 C 0.0136(2) 1.3417(5) 0.0561(3) 0.0473(16) Uani 1 1 d . . .
H23 H 0.0115 1.3539 0.0879 0.057 Uiso 1 1 calc R . .
C24 C -0.0143(2) 1.3878(4) 0.0035(3) 0.0433(15) Uani 1 1 d . . .
H24 H -0.0351 1.4310 -0.0001 0.052 Uiso 1 1 calc R . .
C25 C -0.0110(2) 1.3696(4) -0.0432(3) 0.0467(16) Uani 1 1 d . . .
H25 H -0.0297 1.4010 -0.0786 0.056 Uiso 1 1 calc R . .
C26 C 0.0198(2) 1.3048(4) -0.0384(2) 0.0397(14) Uani 1 1 d . . .
H26 H 0.0215 1.2927 -0.0706 0.048 Uiso 1 1 calc R . .
C27 C 0.2585(2) 0.6804(4) 0.1207(2) 0.0310(12) Uani 1 1 d . . .
C28 C 0.2975(2) 0.6588(4) 0.1758(3) 0.0357(13) Uani 1 1 d . . .
H28 H 0.2988 0.6735 0.2098 0.043 Uiso 1 1 calc R . .
C29 C 0.3348(2) 0.6153(4) 0.1804(3) 0.0398(14) Uani 1 1 d . . .
H29 H 0.3612 0.6017 0.2173 0.048 Uiso 1 1 calc R . .
C30 C 0.3319(2) 0.5924(4) 0.1291(3) 0.0396(14) Uani 1 1 d . . .
H30 H 0.3560 0.5609 0.1317 0.047 Uiso 1 1 calc R . .
C31 C 0.2941(2) 0.6157(4) 0.0751(3) 0.0418(14) Uani 1 1 d . . .
H31 H 0.2932 0.6018 0.0412 0.050 Uiso 1 1 calc R . .
C32 C 0.2569(2) 0.6600(4) 0.0699(3) 0.0388(14) Uani 1 1 d . . .
H32 H 0.2313 0.6758 0.0328 0.047 Uiso 1 1 calc R . .
C33 C 0.16020(19) 0.7055(4) 0.0435(2) 0.0303(12) Uani 1 1 d . . .
C34 C 0.1489(2) 0.6160(4) 0.0263(3) 0.0362(13) Uani 1 1 d . . .
H34 H 0.1675 0.5699 0.0520 0.043 Uiso 1 1 calc R . .
C35 C 0.1103(2) 0.5940(4) -0.0288(3) 0.0374(13) Uani 1 1 d . . .
H35 H 0.1032 0.5334 -0.0398 0.045 Uiso 1 1 calc R . .
C36 C 0.0825(2) 0.6614(4) -0.0674(3) 0.0386(14) Uani 1 1 d . . .
H36 H 0.0566 0.6466 -0.1044 0.046 Uiso 1 1 calc R . .
C37 C 0.0934(2) 0.7512(5) -0.0506(3) 0.0543(18) Uani 1 1 d . . .
H37 H 0.0746 0.7970 -0.0764 0.065 Uiso 1 1 calc R . .
C38 C 0.1321(2) 0.7735(4) 0.0043(3) 0.0448(15) Uani 1 1 d . . .
H38 H 0.1393 0.8342 0.0151 0.054 Uiso 1 1 calc R . .
C39 C 0.2020(2) 0.6812(4) 0.1691(3) 0.0335(13) Uani 1 1 d . . .
H39A H 0.1942 0.6177 0.1588 0.040 Uiso 1 1 calc R . .
H39B H 0.2300 0.6845 0.2086 0.040 Uiso 1 1 calc R . .
C40 C 0.1624(2) 0.7305(4) 0.1672(3) 0.0320(12) Uani 1 1 d . . .
H40A H 0.1610 0.7114 0.2002 0.038 Uiso 1 1 calc R . .
H40B H 0.1331 0.7162 0.1308 0.038 Uiso 1 1 calc R . .
C41 C 0.11799(17) 0.9089(4) 0.1379(2) 0.0281(11) Uani 1 1 d . . .
C42 C 0.0790(2) 0.8765(4) 0.0853(3) 0.0420(15) Uani 1 1 d . . .
H42 H 0.0814 0.8256 0.0670 0.050 Uiso 1 1 calc R . .
C43 C 0.0375(2) 0.9190(5) 0.0607(3) 0.0536(19) Uani 1 1 d . . .
H43 H 0.0118 0.8960 0.0261 0.064 Uiso 1 1 calc R . .
C44 C 0.0329(2) 0.9958(6) 0.0863(3) 0.055(2) Uani 1 1 d . . .
H44 H 0.0044 1.0239 0.0693 0.066 Uiso 1 1 calc R . .
C45 C 0.0713(2) 1.0297(5) 0.1376(3) 0.0464(16) Uani 1 1 d . . .
H45 H 0.0688 1.0816 0.1550 0.056 Uiso 1 1 calc R . .
C46 C 0.1133(2) 0.9870(4) 0.1629(3) 0.0368(13) Uani 1 1 d . . .
H46 H 0.1389 1.0106 0.1974 0.044 Uiso 1 1 calc R . .
C47 C 0.20283(17) 0.8810(3) 0.2494(2) 0.0246(11) Uani 1 1 d . . .
C48 C 0.18118(18) 0.8621(4) 0.2783(2) 0.0292(12) Uani 1 1 d . . .
H48 H 0.1523 0.8347 0.2577 0.035 Uiso 1 1 calc R . .
C49 C 0.20251(19) 0.8842(4) 0.3376(2) 0.0318(12) Uani 1 1 d . . .
H49 H 0.1876 0.8724 0.3564 0.038 Uiso 1 1 calc R . .
C50 C 0.24596(18) 0.9237(4) 0.3689(2) 0.0297(12) Uani 1 1 d . . .
H50 H 0.2602 0.9385 0.4086 0.036 Uiso 1 1 calc R . .
C51 C 0.26776(19) 0.9409(4) 0.3409(2) 0.0295(11) Uani 1 1 d . . .
H51 H 0.2971 0.9663 0.3620 0.035 Uiso 1 1 calc R . .
C52 C 0.24628(18) 0.9205(3) 0.2812(2) 0.0267(11) Uani 1 1 d . . .
H52 H 0.2611 0.9336 0.2625 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 0.8247(3) 0.2500 0.0326(8) Uani 0.50 2 d SP . .
C53 C 0.4903(10) 0.7084(19) 0.2281(11) 0.051(7) Uani 0.25 1 d PU . .
Cl2 Cl 0.5032(3) 0.6367(5) 0.2831(4) 0.075(3) Uani 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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
P2 Ni1 P1 87.69(6) . . ?
P2 Ni1 S4 88.81(5) . . ?
P1 Ni1 S4 176.49(6) . . ?
P2 Ni1 S3 178.07(6) . . ?
P1 Ni1 S3 93.04(5) . . ?
S4 Ni1 S3 90.46(5) . . ?
C1 Fe1 C2 91.6(3) . . ?
C1 Fe1 C3 103.0(3) . . ?
C2 Fe1 C3 94.5(2) . . ?
C1 Fe1 S1 152.2(2) . . ?
C2 Fe1 S1 96.87(19) . . ?
C3 Fe1 S1 102.70(19) . . ?
C1 Fe1 S2 85.5(2) . . ?
C2 Fe1 S2 172.17(18) . . ?
C3 Fe1 S2 93.19(18) . . ?
S1 Fe1 S2 82.58(6) . . ?
C1 Fe1 Fe2 98.32(19) . . ?
C2 Fe1 Fe2 98.63(18) . . ?
C3 Fe1 Fe2 154.60(19) . . ?
S1 Fe1 Fe2 54.30(4) . . ?
S2 Fe1 Fe2 74.67(5) . . ?
C5 Fe2 C6 101.4(3) . . ?
C5 Fe2 C4 93.5(3) . . ?
C6 Fe2 C4 94.6(2) . . ?
C5 Fe2 C19 85.9(2) . . ?
C6 Fe2 C19 93.2(2) . . ?
C4 Fe2 C19 172.2(2) . . ?
C5 Fe2 S1 150.5(2) . . ?
C6 Fe2 S1 106.63(19) . . ?
C4 Fe2 S1 93.41(18) . . ?
C19 Fe2 S1 83.44(15) . . ?
C5 Fe2 Fe1 96.5(2) . . ?
C6 Fe2 Fe1 160.09(19) . . ?
C4 Fe2 Fe1 93.01(18) . . ?
C19 Fe2 Fe1 79.32(16) . . ?
S1 Fe2 Fe1 54.47(4) . . ?
C8 Fe3 C7 102.8(3) . . ?
C8 Fe3 C9 94.9(2) . . ?
C7 Fe3 C9 95.1(2) . . ?
C8 Fe3 C20 93.3(2) . . ?
C7 Fe3 C20 84.4(2) . . ?
C9 Fe3 C20 171.6(2) . . ?
C8 Fe3 S6 102.64(18) . . ?
C7 Fe3 S6 152.54(18) . . ?
C9 Fe3 S6 92.86(17) . . ?
C20 Fe3 S6 83.96(15) . . ?
C8 Fe3 Fe4 156.14(18) . . ?
C7 Fe3 Fe4 98.76(18) . . ?
C9 Fe3 Fe4 93.21(17) . . ?
C20 Fe3 Fe4 78.61(15) . . ?
S6 Fe3 Fe4 54.51(5) . . ?
C12 Fe4 C10 90.4(3) . . ?
C12 Fe4 C11 102.6(3) . . ?
C10 Fe4 C11 97.1(3) . . ?
C12 Fe4 S6 148.13(19) . . ?
C10 Fe4 S6 98.98(18) . . ?
C11 Fe4 S6 106.29(19) . . ?
C12 Fe4 S5 85.5(2) . . ?
C10 Fe4 S5 170.2(2) . . ?
C11 Fe4 S5 92.5(2) . . ?
S6 Fe4 S5 80.12(5) . . ?
C12 Fe4 Fe3 94.04(18) . . ?
C10 Fe4 Fe3 95.59(19) . . ?
C11 Fe4 Fe3 158.91(19) . . ?
S6 Fe4 Fe3 54.93(4) . . ?
S5 Fe4 Fe3 75.82(5) . . ?
C27 P1 C33 104.7(3) . . ?
C27 P1 C39 106.7(3) . . ?
C33 P1 C39 104.9(3) . . ?
C27 P1 Ni1 121.72(18) . . ?
C33 P1 Ni1 111.69(19) . . ?
C39 P1 Ni1 105.89(18) . . ?
C41 P2 C47 103.7(2) . . ?
C41 P2 C40 106.2(3) . . ?
C47 P2 C40 104.7(2) . . ?
C41 P2 Ni1 116.03(17) . . ?
C47 P2 Ni1 115.99(17) . . ?
C40 P2 Ni1 109.19(17) . . ?
C13 S1 Fe2 112.53(18) . . ?
C13 S1 Fe1 115.13(19) . . ?
Fe2 S1 Fe1 71.22(5) . . ?
C19 S2 Fe1 95.08(19) . . ?
C19 S3 Ni1 97.83(18) . . ?
C20 S4 Ni1 105.08(19) . . ?
C20 S5 Fe4 93.34(19) . . ?
C21 S6 Fe4 121.00(18) . . ?
C21 S6 Fe3 112.20(17) . . ?
Fe4 S6 Fe3 70.56(5) . . ?
O1 C1 Fe1 178.6(7) . . ?
O2 C2 Fe1 175.7(5) . . ?
O3 C3 Fe1 178.8(6) . . ?
O4 C4 Fe2 179.3(6) . . ?
O5 C5 Fe2 178.2(5) . . ?
O6 C6 Fe2 178.7(5) . . ?
O7 C7 Fe3 176.4(5) . . ?
O8 C8 Fe3 178.4(5) . . ?
O9 C9 Fe3 179.5(5) . . ?
O10 C10 Fe4 176.7(5) . . ?
O11 C11 Fe4 177.8(6) . . ?
O12 C12 Fe4 178.9(6) . . ?
C14 C13 C18 118.1(5) . . ?
C14 C13 S1 119.3(4) . . ?
C18 C13 S1 122.2(4) . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
S3 C19 S2 118.6(3) . . ?
S3 C19 Fe2 130.5(3) . . ?
S2 C19 Fe2 110.8(3) . . ?
S4 C20 S5 123.2(3) . . ?
S4 C20 Fe3 124.8(3) . . ?
S5 C20 Fe3 112.0(3) . . ?
C26 C21 C22 118.9(5) . . ?
C26 C21 S6 125.3(4) . . ?
C22 C21 S6 115.5(4) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 119.8(5) . . ?
C28 C27 P1 119.7(4) . . ?
C32 C27 P1 120.5(5) . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
C34 C33 C38 118.7(5) . . ?
C34 C33 P1 122.2(4) . . ?
C38 C33 P1 119.0(4) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.4(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 P1 107.6(4) . . ?
C40 C39 H39A 110.2 . . ?
P1 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
P1 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 P2 107.9(4) . . ?
C39 C40 H40A 110.1 . . ?
P2 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
P2 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C46 C41 C42 118.0(5) . . ?
C46 C41 P2 120.6(4) . . ?
C42 C41 P2 121.4(5) . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 118.8(6) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 121.1(6) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C47 C48 118.8(5) . . ?
C52 C47 P2 121.9(4) . . ?
C48 C47 P2 119.3(4) . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.6(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.4(5) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 Cl1 C53 32.3(16) . 2_655 ?
C53 C53 Cl2 102.5(18) 2_655 2_655 ?
C53 C53 Cl2 42.3(14) 2_655 . ?
Cl2 C53 Cl2 70.7(16) 2_655 . ?
C53 C53 Cl1 73.8(8) 2_655 . ?
Cl2 C53 Cl1 159(2) 2_655 . ?
Cl2 C53 Cl1 113.4(15) . . ?
C53 Cl2 C53 35.3(19) 2_655 . ?
C53 Cl2 Cl2 69.2(14) 2_655 2_655 ?
C53 Cl2 Cl2 40.1(10) . 2_655 ?
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 P2 2.1792(15) . ?
Ni1 P1 2.1839(16) . ?
Ni1 S4 2.2298(15) . ?
Ni1 S3 2.2423(14) . ?
Fe1 C1 1.772(7) . ?
Fe1 C2 1.787(6) . ?
Fe1 C3 1.797(6) . ?
Fe1 S1 2.2650(17) . ?
Fe1 S2 2.3089(18) . ?
Fe1 Fe2 2.6350(13) . ?
Fe2 C5 1.773(7) . ?
Fe2 C6 1.808(6) . ?
Fe2 C4 1.824(6) . ?
Fe2 C19 1.962(5) . ?
Fe2 S1 2.2602(16) . ?
Fe3 C8 1.796(6) . ?
Fe3 C7 1.801(6) . ?
Fe3 C9 1.812(6) . ?
Fe3 C20 1.967(5) . ?
Fe3 S6 2.2591(17) . ?
Fe3 Fe4 2.6028(14) . ?
Fe4 C12 1.786(6) . ?
Fe4 C10 1.796(6) . ?
Fe4 C11 1.804(6) . ?
Fe4 S6 2.2474(15) . ?
Fe4 S5 2.3120(16) . ?
P1 C27 1.817(6) . ?
P1 C33 1.819(6) . ?
P1 C39 1.839(5) . ?
P2 C41 1.812(5) . ?
P2 C47 1.812(5) . ?
P2 C40 1.845(6) . ?
S1 C13 1.781(6) . ?
S2 C19 1.689(5) . ?
S3 C19 1.674(6) . ?
S4 C20 1.675(5) . ?
S5 C20 1.681(5) . ?
S6 C21 1.780(5) . ?
O1 C1 1.154(8) . ?
O2 C2 1.150(7) . ?
O3 C3 1.153(7) . ?
O4 C4 1.143(7) . ?
O5 C5 1.149(7) . ?
O6 C6 1.143(7) . ?
O7 C7 1.134(7) . ?
O8 C8 1.138(7) . ?
O9 C9 1.146(7) . ?
O10 C10 1.144(7) . ?
O11 C11 1.140(7) . ?
O12 C12 1.147(7) . ?
C13 C14 1.392(8) . ?
C13 C18 1.398(8) . ?
C14 C15 1.387(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C21 C26 1.391(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.391(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.387(8) . ?
C27 C32 1.393(8) . ?
C28 C29 1.395(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.380(8) . ?
C33 C38 1.391(8) . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.540(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.396(8) . ?
C41 C42 1.397(8) . ?
C42 C43 1.364(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.388(7) . ?
C47 C48 1.395(7) . ?
C48 C49 1.390(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.375(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.393(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
Cl1 C53 1.78(3) . ?
Cl1 C53 1.78(3) 2_655 ?
C53 C53 0.99(5) 2_655 ?
C53 Cl2 1.16(3) 2_655 ?
C53 Cl2 1.68(3) . ?
Cl2 C53 1.16(3) 2_655 ?
Cl2 Cl2 1.694(17) 2_655 ?
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 0.7(3) . . . . ?
C2 Fe1 Fe2 C5 93.6(3) . . . . ?
C3 Fe1 Fe2 C5 -146.0(5) . . . . ?
S1 Fe1 Fe2 C5 -174.1(2) . . . . ?
S2 Fe1 Fe2 C5 -82.3(2) . . . . ?
C1 Fe1 Fe2 C6 154.6(6) . . . . ?
C2 Fe1 Fe2 C6 -112.5(6) . . . . ?
C3 Fe1 Fe2 C6 7.9(7) . . . . ?
S1 Fe1 Fe2 C6 -20.2(5) . . . . ?
S2 Fe1 Fe2 C6 71.6(5) . . . . ?
C1 Fe1 Fe2 C4 -93.1(3) . . . . ?
C2 Fe1 Fe2 C4 -0.2(3) . . . . ?
C3 Fe1 Fe2 C4 120.2(5) . . . . ?
S1 Fe1 Fe2 C4 92.05(19) . . . . ?
S2 Fe1 Fe2 C4 -176.11(18) . . . . ?
C1 Fe1 Fe2 C19 85.3(3) . . . . ?
C2 Fe1 Fe2 C19 178.2(2) . . . . ?
C3 Fe1 Fe2 C19 -61.4(4) . . . . ?
S1 Fe1 Fe2 C19 -89.53(16) . . . . ?
S2 Fe1 Fe2 C19 2.32(16) . . . . ?
C1 Fe1 Fe2 S1 174.9(2) . . . . ?
C2 Fe1 Fe2 S1 -92.3(2) . . . . ?
C3 Fe1 Fe2 S1 28.1(4) . . . . ?
S2 Fe1 Fe2 S1 91.85(6) . . . . ?
C8 Fe3 Fe4 C12 -153.5(5) . . . . ?
C7 Fe3 Fe4 C12 1.0(3) . . . . ?
C9 Fe3 Fe4 C12 96.6(3) . . . . ?
C20 Fe3 Fe4 C12 -81.5(2) . . . . ?
S6 Fe3 Fe4 C12 -172.1(2) . . . . ?
C8 Fe3 Fe4 C10 115.7(5) . . . . ?
C7 Fe3 Fe4 C10 -89.8(3) . . . . ?
C9 Fe3 Fe4 C10 5.8(3) . . . . ?
C20 Fe3 Fe4 C10 -172.3(2) . . . . ?
S6 Fe3 Fe4 C10 97.07(19) . . . . ?
C8 Fe3 Fe4 C11 -11.1(7) . . . . ?
C7 Fe3 Fe4 C11 143.3(6) . . . . ?
C9 Fe3 Fe4 C11 -121.0(6) . . . . ?
C20 Fe3 Fe4 C11 60.9(6) . . . . ?
S6 Fe3 Fe4 C11 -29.8(5) . . . . ?
C8 Fe3 Fe4 S6 18.7(4) . . . . ?
C7 Fe3 Fe4 S6 173.10(19) . . . . ?
C9 Fe3 Fe4 S6 -91.23(18) . . . . ?
C20 Fe3 Fe4 S6 90.67(15) . . . . ?
C8 Fe3 Fe4 S5 -69.1(4) . . . . ?
C7 Fe3 Fe4 S5 85.33(18) . . . . ?
C9 Fe3 Fe4 S5 -179.00(17) . . . . ?
C20 Fe3 Fe4 S5 2.90(14) . . . . ?
S6 Fe3 Fe4 S5 -87.77(6) . . . . ?
P2 Ni1 P1 C27 -144.5(2) . . . . ?
S4 Ni1 P1 C27 -142.3(10) . . . . ?
S3 Ni1 P1 C27 37.3(2) . . . . ?
P2 Ni1 P1 C33 90.99(19) . . . . ?
S4 Ni1 P1 C33 93.1(11) . . . . ?
S3 Ni1 P1 C33 -87.22(19) . . . . ?
P2 Ni1 P1 C39 -22.7(2) . . . . ?
S4 Ni1 P1 C39 -20.5(11) . . . . ?
S3 Ni1 P1 C39 159.1(2) . . . . ?
P1 Ni1 P2 C41 -120.9(2) . . . . ?
S4 Ni1 P2 C41 59.2(2) . . . . ?
S3 Ni1 P2 C41 -8.7(19) . . . . ?
P1 Ni1 P2 C47 116.92(19) . . . . ?
S4 Ni1 P2 C47 -62.95(19) . . . . ?
S3 Ni1 P2 C47 -130.8(18) . . . . ?
P1 Ni1 P2 C40 -1.0(2) . . . . ?
S4 Ni1 P2 C40 179.1(2) . . . . ?
S3 Ni1 P2 C40 111.2(18) . . . . ?
C5 Fe2 S1 C13 122.1(5) . . . . ?
C6 Fe2 S1 C13 -76.9(3) . . . . ?
C4 Fe2 S1 C13 18.9(3) . . . . ?
C19 Fe2 S1 C13 -168.3(3) . . . . ?
Fe1 Fe2 S1 C13 110.2(2) . . . . ?
C5 Fe2 S1 Fe1 11.9(4) . . . . ?
C6 Fe2 S1 Fe1 172.94(18) . . . . ?
C4 Fe2 S1 Fe1 -91.26(18) . . . . ?
C19 Fe2 S1 Fe1 81.54(16) . . . . ?
C1 Fe1 S1 C13 -117.7(5) . . . . ?
C2 Fe1 S1 C13 -11.0(3) . . . . ?
C3 Fe1 S1 C13 85.3(3) . . . . ?
S2 Fe1 S1 C13 176.9(2) . . . . ?
Fe2 Fe1 S1 C13 -106.7(2) . . . . ?
C1 Fe1 S1 Fe2 -11.0(4) . . . . ?
C2 Fe1 S1 Fe2 95.71(18) . . . . ?
C3 Fe1 S1 Fe2 -168.04(18) . . . . ?
S2 Fe1 S1 Fe2 -76.42(5) . . . . ?
C1 Fe1 S2 C19 -102.6(3) . . . . ?
C2 Fe1 S2 C19 -34.2(15) . . . . ?
C3 Fe1 S2 C19 154.7(3) . . . . ?
S1 Fe1 S2 C19 52.28(19) . . . . ?
Fe2 Fe1 S2 C19 -2.66(18) . . . . ?
P2 Ni1 S3 C19 146.6(18) . . . . ?
P1 Ni1 S3 C19 -101.30(19) . . . . ?
S4 Ni1 S3 C19 78.68(19) . . . . ?
P2 Ni1 S4 C20 -105.76(18) . . . . ?
P1 Ni1 S4 C20 -107.9(11) . . . . ?
S3 Ni1 S4 C20 72.45(18) . . . . ?
C12 Fe4 S5 C20 92.0(2) . . . . ?
C10 Fe4 S5 C20 26.1(11) . . . . ?
C11 Fe4 S5 C20 -165.6(3) . . . . ?
S6 Fe4 S5 C20 -59.45(17) . . . . ?
Fe3 Fe4 S5 C20 -3.33(17) . . . . ?
C12 Fe4 S6 C21 119.8(4) . . . . ?
C10 Fe4 S6 C21 14.2(3) . . . . ?
C11 Fe4 S6 C21 -85.9(3) . . . . ?
S5 Fe4 S6 C21 -175.7(2) . . . . ?
Fe3 Fe4 S6 C21 104.8(2) . . . . ?
C12 Fe4 S6 Fe3 15.0(4) . . . . ?
C10 Fe4 S6 Fe3 -90.5(2) . . . . ?
C11 Fe4 S6 Fe3 169.3(2) . . . . ?
S5 Fe4 S6 Fe3 79.55(5) . . . . ?
C8 Fe3 S6 C21 71.1(3) . . . . ?
C7 Fe3 S6 C21 -131.4(4) . . . . ?
C9 Fe3 S6 C21 -24.6(3) . . . . ?
C20 Fe3 S6 C21 163.2(2) . . . . ?
Fe4 Fe3 S6 C21 -116.5(2) . . . . ?
C8 Fe3 S6 Fe4 -172.38(18) . . . . ?
C7 Fe3 S6 Fe4 -14.9(4) . . . . ?
C9 Fe3 S6 Fe4 91.90(17) . . . . ?
C20 Fe3 S6 Fe4 -80.31(15) . . . . ?
C2 Fe1 C1 O1 40(26) . . . . ?
C3 Fe1 C1 O1 -55(26) . . . . ?
S1 Fe1 C1 O1 148(26) . . . . ?
S2 Fe1 C1 O1 -147(26) . . . . ?
Fe2 Fe1 C1 O1 139(26) . . . . ?
C1 Fe1 C2 O2 -45(8) . . . . ?
C3 Fe1 C2 O2 58(8) . . . . ?
S1 Fe1 C2 O2 161(8) . . . . ?
S2 Fe1 C2 O2 -113(7) . . . . ?
Fe2 Fe1 C2 O2 -144(8) . . . . ?
C1 Fe1 C3 O3 -163(100) . . . . ?
C2 Fe1 C3 O3 104(26) . . . . ?
S1 Fe1 C3 O3 6(26) . . . . ?
S2 Fe1 C3 O3 -77(26) . . . . ?
Fe2 Fe1 C3 O3 -17(26) . . . . ?
C5 Fe2 C4 O4 6(46) . . . . ?
C6 Fe2 C4 O4 -96(46) . . . . ?
C19 Fe2 C4 O4 91(46) . . . . ?
S1 Fe2 C4 O4 157(100) . . . . ?
Fe1 Fe2 C4 O4 102(46) . . . . ?
C6 Fe2 C5 O5 -110(25) . . . . ?
C4 Fe2 C5 O5 155(25) . . . . ?
C19 Fe2 C5 O5 -17(25) . . . . ?
S1 Fe2 C5 O5 52(25) . . . . ?
Fe1 Fe2 C5 O5 61(25) . . . . ?
C5 Fe2 C6 O6 -59(29) . . . . ?
C4 Fe2 C6 O6 36(29) . . . . ?
C19 Fe2 C6 O6 -145(29) . . . . ?
S1 Fe2 C6 O6 131(29) . . . . ?
Fe1 Fe2 C6 O6 148(29) . . . . ?
C8 Fe3 C7 O7 104(8) . . . . ?
C9 Fe3 C7 O7 -160(8) . . . . ?
C20 Fe3 C7 O7 12(8) . . . . ?
S6 Fe3 C7 O7 -53(8) . . . . ?
Fe4 Fe3 C7 O7 -66(8) . . . . ?
C7 Fe3 C8 O8 176(100) . . . . ?
C9 Fe3 C8 O8 79(17) . . . . ?
C20 Fe3 C8 O8 -99(17) . . . . ?
S6 Fe3 C8 O8 -15(17) . . . . ?
Fe4 Fe3 C8 O8 -30(17) . . . . ?
C8 Fe3 C9 O9 -53(100) . . . . ?
C7 Fe3 C9 O9 -156(100) . . . . ?
C20 Fe3 C9 O9 118(100) . . . . ?
S6 Fe3 C9 O9 50(100) . . . . ?
Fe4 Fe3 C9 O9 105(100) . . . . ?
C12 Fe4 C10 O10 1(10) . . . . ?
C11 Fe4 C10 O10 -101(10) . . . . ?
S6 Fe4 C10 O10 151(10) . . . . ?
S5 Fe4 C10 O10 67(11) . . . . ?
Fe3 Fe4 C10 O10 96(10) . . . . ?
C12 Fe4 C11 O11 12(16) . . . . ?
C10 Fe4 C11 O11 104(16) . . . . ?
S6 Fe4 C11 O11 -155(16) . . . . ?
S5 Fe4 C11 O11 -74(16) . . . . ?
Fe3 Fe4 C11 O11 -130(15) . . . . ?
C10 Fe4 C12 O12 -164(100) . . . . ?
C11 Fe4 C12 O12 -66(30) . . . . ?
S6 Fe4 C12 O12 89(30) . . . . ?
S5 Fe4 C12 O12 25(30) . . . . ?
Fe3 Fe4 C12 O12 101(30) . . . . ?
Fe2 S1 C13 C14 58.5(5) . . . . ?
Fe1 S1 C13 C14 137.6(4) . . . . ?
Fe2 S1 C13 C18 -128.5(4) . . . . ?
Fe1 S1 C13 C18 -49.4(5) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
S1 C13 C14 C15 173.2(5) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 1.9(10) . . . . ?
C16 C17 C18 C13 -2.1(9) . . . . ?
C14 C13 C18 C17 1.2(8) . . . . ?
S1 C13 C18 C17 -171.9(5) . . . . ?
Ni1 S3 C19 S2 7.6(3) . . . . ?
Ni1 S3 C19 Fe2 -169.3(3) . . . . ?
Fe1 S2 C19 S3 -173.8(3) . . . . ?
Fe1 S2 C19 Fe2 3.7(3) . . . . ?
C5 Fe2 C19 S3 -88.8(4) . . . . ?
C6 Fe2 C19 S3 12.4(4) . . . . ?
C4 Fe2 C19 S3 -174.6(15) . . . . ?
S1 Fe2 C19 S3 118.8(4) . . . . ?
Fe1 Fe2 C19 S3 173.8(4) . . . . ?
C5 Fe2 C19 S2 94.1(3) . . . . ?
C6 Fe2 C19 S2 -164.7(3) . . . . ?
C4 Fe2 C19 S2 8.4(19) . . . . ?
S1 Fe2 C19 S2 -58.3(2) . . . . ?
Fe1 Fe2 C19 S2 -3.3(2) . . . . ?
Ni1 S4 C20 S5 4.1(3) . . . . ?
Ni1 S4 C20 Fe3 -173.6(2) . . . . ?
Fe4 S5 C20 S4 -173.3(3) . . . . ?
Fe4 S5 C20 Fe3 4.6(2) . . . . ?
C8 Fe3 C20 S4 -29.0(3) . . . . ?
C7 Fe3 C20 S4 73.6(3) . . . . ?
C9 Fe3 C20 S4 160.6(14) . . . . ?
S6 Fe3 C20 S4 -131.3(3) . . . . ?
Fe4 Fe3 C20 S4 173.7(3) . . . . ?
C8 Fe3 C20 S5 153.2(3) . . . . ?
C7 Fe3 C20 S5 -104.3(3) . . . . ?
C9 Fe3 C20 S5 -17.3(17) . . . . ?
S6 Fe3 C20 S5 50.8(2) . . . . ?
Fe4 Fe3 C20 S5 -4.2(2) . . . . ?
Fe4 S6 C21 C26 22.1(6) . . . . ?
Fe3 S6 C21 C26 102.0(5) . . . . ?
Fe4 S6 C21 C22 -164.8(4) . . . . ?
Fe3 S6 C21 C22 -84.8(4) . . . . ?
C26 C21 C22 C23 0.3(9) . . . . ?
S6 C21 C22 C23 -173.4(5) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C21 -0.5(10) . . . . ?
C22 C21 C26 C25 0.1(9) . . . . ?
S6 C21 C26 C25 173.1(5) . . . . ?
C33 P1 C27 C28 -154.0(4) . . . . ?
C39 P1 C27 C28 -43.1(5) . . . . ?
Ni1 P1 C27 C28 78.3(5) . . . . ?
C33 P1 C27 C32 27.3(5) . . . . ?
C39 P1 C27 C32 138.1(5) . . . . ?
Ni1 P1 C27 C32 -100.4(5) . . . . ?
C32 C27 C28 C29 -1.2(9) . . . . ?
P1 C27 C28 C29 -179.9(4) . . . . ?
C27 C28 C29 C30 -1.2(9) . . . . ?
C28 C29 C30 C31 2.9(9) . . . . ?
C29 C30 C31 C32 -2.3(10) . . . . ?
C30 C31 C32 C27 -0.1(9) . . . . ?
C28 C27 C32 C31 1.8(9) . . . . ?
P1 C27 C32 C31 -179.5(5) . . . . ?
C27 P1 C33 C34 54.6(5) . . . . ?
C39 P1 C33 C34 -57.5(5) . . . . ?
Ni1 P1 C33 C34 -171.8(4) . . . . ?
C27 P1 C33 C38 -125.6(5) . . . . ?
C39 P1 C33 C38 122.2(5) . . . . ?
Ni1 P1 C33 C38 8.0(5) . . . . ?
C38 C33 C34 C35 -0.2(9) . . . . ?
P1 C33 C34 C35 179.6(4) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C36 C37 C38 C33 -0.6(11) . . . . ?
C34 C33 C38 C37 0.5(9) . . . . ?
P1 C33 C38 C37 -179.2(6) . . . . ?
C27 P1 C39 C40 178.0(4) . . . . ?
C33 P1 C39 C40 -71.2(4) . . . . ?
Ni1 P1 C39 C40 47.1(4) . . . . ?
P1 C39 C40 P2 -48.1(4) . . . . ?
C41 P2 C40 C39 155.6(4) . . . . ?
C47 P2 C40 C39 -95.0(4) . . . . ?
Ni1 P2 C40 C39 29.8(4) . . . . ?
C47 P2 C41 C46 28.6(5) . . . . ?
C40 P2 C41 C46 138.7(4) . . . . ?
Ni1 P2 C41 C46 -99.8(4) . . . . ?
C47 P2 C41 C42 -153.3(4) . . . . ?
C40 P2 C41 C42 -43.3(5) . . . . ?
Ni1 P2 C41 C42 78.2(5) . . . . ?
C46 C41 C42 C43 -2.0(8) . . . . ?
P2 C41 C42 C43 179.9(4) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C44 C45 C46 C41 -0.1(9) . . . . ?
C42 C41 C46 C45 1.6(8) . . . . ?
P2 C41 C46 C45 179.7(4) . . . . ?
C41 P2 C47 C52 -126.6(4) . . . . ?
C40 P2 C47 C52 122.2(4) . . . . ?
Ni1 P2 C47 C52 1.8(5) . . . . ?
C41 P2 C47 C48 53.1(5) . . . . ?
C40 P2 C47 C48 -58.1(5) . . . . ?
Ni1 P2 C47 C48 -178.5(4) . . . . ?
C52 C47 C48 C49 1.1(8) . . . . ?
P2 C47 C48 C49 -178.6(4) . . . . ?
C47 C48 C49 C50 -1.1(8) . . . . ?
C48 C49 C50 C51 0.0(8) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C48 C47 C52 C51 0.1(8) . . . . ?
P2 C47 C52 C51 179.8(4) . . . . ?
C50 C51 C52 C47 -1.3(8) . . . . ?
C53 Cl1 C53 Cl2 -82(6) 2_655 . . 2_655 ?
C53 Cl1 C53 Cl2 15(2) 2_655 . . . ?
Cl2 C53 Cl2 C53 136(5) 2_655 . . 2_655 ?
Cl1 C53 Cl2 C53 -22(3) . . . 2_655 ?
C53 C53 Cl2 Cl2 -136(5) 2_655 . . 2_655 ?
Cl1 C53 Cl2 Cl2 -158(3) . . . 2_655 ?
