#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316970.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_4316970
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            'C45.5 H33.5 Cl4.5 Fe4 Ni O12 P2 S6'
_chemical_formula_weight         1468.16
_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                 98.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.511(4)
_cell_length_b                   18.674(4)
_cell_length_c                   30.382(6)
_cell_measurement_reflns_used    16178
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.891
_cell_measurement_theta_min      2.284
_cell_volume                     11509(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38169
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+27.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                8558
_reflns_number_total             10158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101451y_si_001_1.cif
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        11508(4)
_cod_original_formula_sum        'C45.50 H33.50 Cl4.50 Fe4 Ni O12 P2 S6'
_cod_database_code               4316970
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
Fe1 Fe 0.33975(3) -0.11457(3) 0.07817(2) 0.02639(17) Uani 1 1 d . . .
Fe2 Fe 0.24428(4) -0.05020(4) 0.02604(2) 0.02923(18) Uani 1 1 d . . .
Fe3 Fe 0.20251(3) 0.24698(3) 0.11716(2) 0.02022(16) Uani 1 1 d . . .
Fe4 Fe 0.07365(3) 0.25344(3) 0.11310(2) 0.02095(16) Uani 1 1 d . . .
Ni1 Ni 0.16044(3) 0.00236(3) 0.169289(16) 0.01634(14) Uani 1 1 d . . .
P1 P 0.09166(5) -0.08404(6) 0.17433(3) 0.0186(2) Uani 1 1 d . . .
P2 P 0.17388(6) 0.01155(6) 0.24097(3) 0.0188(2) Uani 1 1 d . . .
S1 S 0.33534(6) 0.00262(6) 0.06265(4) 0.0291(3) Uani 1 1 d . . .
S2 S 0.26632(6) -0.08290(6) 0.12529(3) 0.0257(3) Uani 1 1 d . . .
S3 S 0.14382(5) -0.00566(6) 0.09505(3) 0.0226(2) Uani 1 1 d . . .
S4 S 0.12723(5) 0.20561(5) 0.06115(3) 0.0224(2) Uani 1 1 d . . .
S5 S 0.10210(5) 0.14625(5) 0.14773(4) 0.0231(2) Uani 1 1 d . . .
S6 S 0.23510(5) 0.08910(5) 0.16397(3) 0.0198(2) Uani 1 1 d . . .
O1 O 0.2803(2) -0.2587(2) 0.07604(17) 0.0631(13) Uani 1 1 d . . .
O2 O 0.45003(19) -0.1169(2) 0.15218(13) 0.0470(9) Uani 1 1 d . . .
O3 O 0.41758(19) -0.1514(2) 0.00843(12) 0.0448(9) Uani 1 1 d . . .
O4 O 0.2952(2) -0.0693(2) -0.05871(13) 0.0597(12) Uani 1 1 d . . .
O5 O 0.1751(2) 0.0808(2) -0.00808(12) 0.0626(13) Uani 1 1 d . . .
O6 O 0.1540(3) -0.1720(3) 0.00673(13) 0.0881(19) Uani 1 1 d . . .
O7 O 0.32426(18) 0.19263(19) 0.08863(12) 0.0411(9) Uani 1 1 d . . .
O8 O 0.24659(19) 0.30088(19) 0.20744(11) 0.0421(9) Uani 1 1 d . . .
O9 O 0.21595(17) 0.38924(17) 0.07707(11) 0.0364(8) Uani 1 1 d . . .
O10 O 0.05821(18) 0.39579(17) 0.07218(11) 0.0385(8) Uani 1 1 d . . .
O11 O -0.06365(18) 0.20638(19) 0.08684(12) 0.0436(9) Uani 1 1 d . . .
O12 O 0.06763(19) 0.30588(18) 0.20362(11) 0.0396(9) Uani 1 1 d . . .
C1 C 0.3035(3) -0.2030(3) 0.07675(19) 0.0436(13) Uani 1 1 d . . .
C2 C 0.4074(3) -0.1180(2) 0.12336(18) 0.0341(12) Uani 1 1 d . . .
C3 C 0.3867(3) -0.1366(2) 0.03510(17) 0.0324(11) Uani 1 1 d . . .
C4 C 0.2775(3) -0.0621(3) -0.02488(16) 0.0409(13) Uani 1 1 d . . .
C5 C 0.1992(3) 0.0291(3) 0.00530(15) 0.0415(13) Uani 1 1 d . . .
C6 C 0.1888(3) -0.1239(4) 0.01398(16) 0.0520(16) Uani 1 1 d . . .
C7 C 0.2774(2) 0.2130(2) 0.10056(15) 0.0290(10) Uani 1 1 d . . .
C8 C 0.2288(2) 0.2803(2) 0.17249(15) 0.0276(10) Uani 1 1 d . . .
C9 C 0.2095(2) 0.3341(2) 0.09203(14) 0.0254(10) Uani 1 1 d . . .
C10 C 0.0651(2) 0.3397(2) 0.08807(14) 0.0267(10) Uani 1 1 d . . .
C11 C -0.0108(2) 0.2249(2) 0.09638(15) 0.0269(10) Uani 1 1 d . . .
C12 C 0.0706(2) 0.2868(2) 0.16827(16) 0.0272(10) Uani 1 1 d . . .
C13 C 0.3919(3) 0.0313(3) 0.02493(18) 0.0401(13) Uani 1 1 d . . .
H13A H 0.3967 -0.0070 0.0040 0.048 Uiso 1 1 calc R . .
H13B H 0.3736 0.0725 0.0081 0.048 Uiso 1 1 calc R . .
C14 C 0.4584(3) 0.0503(3) 0.0498(2) 0.0574(17) Uani 1 1 d . . .
H14A H 0.4539 0.0886 0.0702 0.086 Uiso 1 1 calc R . .
H14B H 0.4869 0.0651 0.0291 0.086 Uiso 1 1 calc R . .
H14C H 0.4771 0.0092 0.0661 0.086 Uiso 1 1 calc R . .
C15 C 0.2132(2) -0.0449(2) 0.08421(14) 0.0235(9) Uani 1 1 d . . .
C16 C 0.1241(3) 0.2585(3) 0.01053(15) 0.0327(11) Uani 1 1 d . . .
H16A H 0.1253 0.3090 0.0180 0.039 Uiso 1 1 calc R . .
H16B H 0.1623 0.2478 -0.0037 0.039 Uiso 1 1 calc R . .
C17 C 0.0620(3) 0.2423(3) -0.02128(17) 0.0433(13) Uani 1 1 d . . .
H17A H 0.0601 0.1920 -0.0280 0.065 Uiso 1 1 calc R . .
H17B H 0.0621 0.2691 -0.0483 0.065 Uiso 1 1 calc R . .
H17C H 0.0242 0.2555 -0.0078 0.065 Uiso 1 1 calc R . .
C18 C 0.1830(2) 0.1556(2) 0.14564(13) 0.0198(9) Uani 1 1 d . . .
C19 C 0.1115(2) -0.1713(2) 0.15378(14) 0.0241(9) Uani 1 1 d . . .
C20 C 0.0951(2) -0.1869(2) 0.10865(14) 0.0286(10) Uani 1 1 d . . .
H20 H 0.0739 -0.1529 0.0892 0.034 Uiso 1 1 calc R . .
C21 C 0.1105(3) -0.2535(3) 0.09295(17) 0.0386(13) Uani 1 1 d . . .
H21 H 0.1003 -0.2639 0.0628 0.046 Uiso 1 1 calc R . .
C22 C 0.1405(3) -0.3041(3) 0.1216(2) 0.0469(14) Uani 1 1 d . . .
H22 H 0.1497 -0.3492 0.1110 0.056 Uiso 1 1 calc R . .
C23 C 0.1572(3) -0.2888(3) 0.16616(19) 0.0476(15) Uani 1 1 d . . .
H23 H 0.1777 -0.3233 0.1855 0.057 Uiso 1 1 calc R . .
C24 C 0.1437(3) -0.2221(3) 0.18204(16) 0.0347(11) Uani 1 1 d . . .
H24 H 0.1562 -0.2113 0.2120 0.042 Uiso 1 1 calc R . .
C25 C 0.0055(2) -0.0699(2) 0.15085(13) 0.0220(9) Uani 1 1 d . . .
C26 C -0.0384(2) -0.1265(2) 0.14235(15) 0.0279(10) Uani 1 1 d . . .
H26 H -0.0239 -0.1731 0.1484 0.033 Uiso 1 1 calc R . .
C27 C -0.1035(2) -0.1138(3) 0.12489(15) 0.0328(11) Uani 1 1 d . . .
H27 H -0.1325 -0.1521 0.1192 0.039 Uiso 1 1 calc R . .
C28 C -0.1259(2) -0.0451(3) 0.11577(15) 0.0326(11) Uani 1 1 d . . .
H28 H -0.1697 -0.0370 0.1036 0.039 Uiso 1 1 calc R . .
C29 C -0.0834(3) 0.0112(3) 0.12473(18) 0.0407(13) Uani 1 1 d . . .
H29 H -0.0984 0.0577 0.1191 0.049 Uiso 1 1 calc R . .
C30 C -0.0176(2) -0.0008(3) 0.14220(17) 0.0350(12) Uani 1 1 d . . .
H30 H 0.0110 0.0378 0.1481 0.042 Uiso 1 1 calc R . .
C31 C 0.0890(2) -0.0997(2) 0.23312(13) 0.0240(9) Uani 1 1 d . . .
H31 H 0.0640 -0.1367 0.2425 0.029 Uiso 1 1 calc R . .
C32 C 0.1240(2) -0.0564(2) 0.26221(14) 0.0245(10) Uani 1 1 d . . .
H32 H 0.1229 -0.0609 0.2926 0.029 Uiso 1 1 calc R . .
C33 C 0.1463(2) 0.0942(2) 0.26350(13) 0.0218(9) Uani 1 1 d . . .
C34 C 0.0847(3) 0.0992(3) 0.27607(15) 0.0339(11) Uani 1 1 d . . .
H34 H 0.0569 0.0596 0.2735 0.041 Uiso 1 1 calc R . .
C35 C 0.0636(3) 0.1635(3) 0.29260(17) 0.0416(13) Uani 1 1 d . . .
H35 H 0.0217 0.1667 0.3007 0.050 Uiso 1 1 calc R . .
C36 C 0.1040(3) 0.2217(3) 0.29690(16) 0.0409(13) Uani 1 1 d . . .
H36 H 0.0900 0.2642 0.3085 0.049 Uiso 1 1 calc R . .
C37 C 0.1655(3) 0.2179(3) 0.28416(16) 0.0375(12) Uani 1 1 d . . .
H37 H 0.1927 0.2580 0.2869 0.045 Uiso 1 1 calc R . .
C38 C 0.1872(2) 0.1546(2) 0.26723(15) 0.0291(10) Uani 1 1 d . . .
H38 H 0.2287 0.1523 0.2584 0.035 Uiso 1 1 calc R . .
C39 C 0.2559(2) -0.0029(2) 0.27109(14) 0.0210(9) Uani 1 1 d . . .
C40 C 0.3049(3) -0.0311(3) 0.24963(15) 0.0352(12) Uani 1 1 d . . .
H40 H 0.2962 -0.0408 0.2193 0.042 Uiso 1 1 calc R . .
C41 C 0.3665(3) -0.0448(3) 0.27266(17) 0.0459(14) Uani 1 1 d . . .
H41 H 0.3990 -0.0641 0.2579 0.055 Uiso 1 1 calc R . .
C42 C 0.3805(3) -0.0301(3) 0.31761(16) 0.0375(12) Uani 1 1 d . . .
H42 H 0.4225 -0.0389 0.3329 0.045 Uiso 1 1 calc R . .
C43 C 0.3325(3) -0.0026(2) 0.33975(16) 0.0332(11) Uani 1 1 d . . .
H43 H 0.3418 0.0067 0.3701 0.040 Uiso 1 1 calc R . .
C44 C 0.2698(2) 0.0114(2) 0.31685(14) 0.0272(10) Uani 1 1 d . . .
H44 H 0.2373 0.0302 0.3318 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.4021(3) 0.1620(4) 0.2296(2) 0.092(2) Uani 0.449(8) 1 d PDU A 1
Cl2 Cl 0.4872(3) 0.1669(4) 0.1533(2) 0.0549(13) Uani 0.449(8) 1 d PDU A 1
Cl3 Cl 0.4351(4) 0.0424(3) 0.1815(2) 0.100(2) Uani 0.449(8) 1 d PDU A 1
Cl1' Cl 0.38913(19) 0.2052(3) 0.20515(16) 0.0734(16) Uani 0.551(8) 1 d PDU A 2
Cl2' Cl 0.4930(5) 0.1710(6) 0.1672(4) 0.148(4) Uani 0.551(8) 1 d PDU A 2
Cl3' Cl 0.4361(3) 0.0538(3) 0.2029(3) 0.128(3) Uani 0.551(8) 1 d PDU A 2
C45 C 0.4184(3) 0.1334(3) 0.1764(2) 0.0149(16) Uani 0.50 1 d PDU . .
Cl4 Cl 0.0422(2) 0.9157(2) 0.98249(12) 0.0758(10) Uani 0.50 1 d PDU . .
Cl5 Cl 0.0133(2) 1.0631(2) 0.97206(15) 0.0806(11) Uani 0.50 1 d PDU . .
Cl6 Cl -0.0344(2) 0.9852(4) 1.03921(14) 0.1081(17) Uani 0.50 1 d PDU . .
C46 C -0.0206(6) 0.9776(5) 0.9835(3) 0.193(7) Uani 1 1 d DU . .
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
C3 Fe1 C2 96.4(2) . . ?
C3 Fe1 C1 92.1(2) . . ?
C2 Fe1 C1 104.7(2) . . ?
C3 Fe1 S1 94.63(15) . . ?
C2 Fe1 S1 101.40(15) . . ?
C1 Fe1 S1 152.1(2) . . ?
C3 Fe1 S2 171.40(17) . . ?
C2 Fe1 S2 92.08(15) . . ?
C1 Fe1 S2 86.82(16) . . ?
S1 Fe1 S2 82.54(5) . . ?
C3 Fe1 Fe2 95.67(16) . . ?
C2 Fe1 Fe2 153.94(15) . . ?
C1 Fe1 Fe2 97.8(2) . . ?
S1 Fe1 Fe2 54.61(4) . . ?
S2 Fe1 Fe2 76.05(4) . . ?
C6 Fe2 C4 92.3(2) . . ?
C6 Fe2 C5 106.3(3) . . ?
C4 Fe2 C5 92.3(2) . . ?
C6 Fe2 C15 86.6(2) . . ?
C4 Fe2 C15 174.5(2) . . ?
C5 Fe2 C15 93.13(19) . . ?
C6 Fe2 S1 153.3(2) . . ?
C4 Fe2 S1 95.0(2) . . ?
C5 Fe2 S1 99.1(2) . . ?
C15 Fe2 S1 83.70(14) . . ?
C6 Fe2 Fe1 99.6(2) . . ?
C4 Fe2 Fe1 96.86(19) . . ?
C5 Fe2 Fe1 152.11(19) . . ?
C15 Fe2 Fe1 78.05(13) . . ?
S1 Fe2 Fe1 54.01(4) . . ?
C8 Fe3 C7 103.5(2) . . ?
C8 Fe3 C9 92.98(19) . . ?
C7 Fe3 C9 94.3(2) . . ?
C8 Fe3 C18 86.66(18) . . ?
C7 Fe3 C18 93.11(18) . . ?
C9 Fe3 C18 172.48(19) . . ?
C8 Fe3 S4 154.10(16) . . ?
C7 Fe3 S4 100.63(15) . . ?
C9 Fe3 S4 94.44(14) . . ?
C18 Fe3 S4 82.79(12) . . ?
C8 Fe3 Fe4 100.83(16) . . ?
C7 Fe3 Fe4 153.55(15) . . ?
C9 Fe3 Fe4 94.63(14) . . ?
C18 Fe3 Fe4 78.08(12) . . ?
S4 Fe3 Fe4 53.85(4) . . ?
C10 Fe4 C12 94.0(2) . . ?
C10 Fe4 C11 96.7(2) . . ?
C12 Fe4 C11 101.5(2) . . ?
C10 Fe4 S4 95.04(15) . . ?
C12 Fe4 S4 152.16(15) . . ?
C11 Fe4 S4 103.54(15) . . ?
C10 Fe4 S5 170.98(16) . . ?
C12 Fe4 S5 85.22(14) . . ?
C11 Fe4 S5 92.27(14) . . ?
S4 Fe4 S5 81.80(4) . . ?
C10 Fe4 Fe3 95.55(15) . . ?
C12 Fe4 Fe3 98.39(15) . . ?
C11 Fe4 Fe3 155.81(15) . . ?
S4 Fe4 Fe3 54.54(4) . . ?
S5 Fe4 Fe3 75.72(4) . . ?
P2 Ni1 P1 88.57(5) . . ?
P2 Ni1 S3 178.41(5) . . ?
P1 Ni1 S3 91.03(5) . . ?
P2 Ni1 S6 91.64(5) . . ?
P1 Ni1 S6 177.79(5) . . ?
S3 Ni1 S6 88.82(5) . . ?
C19 P1 C31 103.6(2) . . ?
C19 P1 C25 104.5(2) . . ?
C31 P1 C25 103.8(2) . . ?
C19 P1 Ni1 117.63(15) . . ?
C31 P1 Ni1 107.71(15) . . ?
C25 P1 Ni1 117.90(15) . . ?
C32 P2 C33 103.8(2) . . ?
C32 P2 C39 104.3(2) . . ?
C33 P2 C39 104.75(19) . . ?
C32 P2 Ni1 108.04(14) . . ?
C33 P2 Ni1 116.60(14) . . ?
C39 P2 Ni1 117.85(15) . . ?
C13 S1 Fe1 114.14(17) . . ?
C13 S1 Fe2 112.04(19) . . ?
Fe1 S1 Fe2 71.39(4) . . ?
C15 S2 Fe1 93.35(15) . . ?
C15 S3 Ni1 102.75(15) . . ?
C16 S4 Fe4 114.80(17) . . ?
C16 S4 Fe3 112.68(17) . . ?
Fe4 S4 Fe3 71.61(4) . . ?
C18 S5 Fe4 94.46(14) . . ?
C18 S6 Ni1 98.61(15) . . ?
O1 C1 Fe1 179.6(5) . . ?
O2 C2 Fe1 176.9(4) . . ?
O3 C3 Fe1 178.4(5) . . ?
O4 C4 Fe2 176.2(6) . . ?
O5 C5 Fe2 175.1(6) . . ?
O6 C6 Fe2 178.7(7) . . ?
O7 C7 Fe3 177.6(4) . . ?
O8 C8 Fe3 178.7(5) . . ?
O9 C9 Fe3 177.6(4) . . ?
O10 C10 Fe4 178.5(4) . . ?
O11 C11 Fe4 178.5(4) . . ?
O12 C12 Fe4 177.7(4) . . ?
C14 C13 S1 111.5(4) . . ?
C14 C13 H13A 109.3 . . ?
S1 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
S1 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
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 . . ?
S3 C15 S2 120.8(2) . . ?
S3 C15 Fe2 126.6(2) . . ?
S2 C15 Fe2 112.5(2) . . ?
C17 C16 S4 110.6(4) . . ?
C17 C16 H16A 109.5 . . ?
S4 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
S4 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
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 119.7(2) . . ?
S6 C18 Fe3 128.5(2) . . ?
S5 C18 Fe3 111.7(2) . . ?
C24 C19 C20 119.4(4) . . ?
C24 C19 P1 121.0(3) . . ?
C20 C19 P1 119.6(3) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P1 119.6(3) . . ?
C26 C25 P1 121.7(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.4(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 P1 117.6(3) . . ?
C32 C31 H31 121.2 . . ?
P1 C31 H31 121.2 . . ?
C31 C32 P2 118.0(3) . . ?
C31 C32 H32 121.0 . . ?
P2 C32 H32 121.0 . . ?
C34 C33 C38 119.1(4) . . ?
C34 C33 P2 120.9(3) . . ?
C38 C33 P2 119.9(3) . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C40 C39 C44 119.1(4) . . ?
C40 C39 P2 120.3(3) . . ?
C44 C39 P2 120.6(3) . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 119.7(5) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
Cl3' C45 Cl3 22.9(3) . . ?
Cl3' C45 Cl2' 107.2(5) . . ?
Cl3 C45 Cl2' 104.0(5) . . ?
Cl3' C45 Cl1' 119.7(5) . . ?
Cl3 C45 Cl1' 141.4(4) . . ?
Cl2' C45 Cl1' 98.3(5) . . ?
Cl3' C45 Cl2 111.5(5) . . ?
Cl3 C45 Cl2 102.8(4) . . ?
Cl2' C45 Cl2 14.0(5) . . ?
Cl1' C45 Cl2 106.1(4) . . ?
Cl3' C45 Cl1 83.5(4) . . ?
Cl3 C45 Cl1 105.9(4) . . ?
Cl2' C45 Cl1 108.1(5) . . ?
Cl1' C45 Cl1 36.4(2) . . ?
Cl2 C45 Cl1 121.3(4) . . ?
C46 Cl4 Cl5 48.8(4) . 5_577 ?
C46 Cl4 Cl6 49.7(4) . 5_577 ?
Cl5 Cl4 Cl6 91.1(2) 5_577 5_577 ?
Cl6 Cl5 C46 82.8(5) 5_577 5_577 ?
Cl6 Cl5 C46 60.2(5) 5_577 . ?
C46 Cl5 C46 51.8(7) 5_577 . ?
Cl6 Cl5 Cl4 134.2(5) 5_577 5_577 ?
C46 Cl5 Cl4 58.1(4) 5_577 5_577 ?
C46 Cl5 Cl4 76.2(4) . 5_577 ?
Cl5 Cl6 C46 83.3(5) 5_577 5_577 ?
Cl5 Cl6 C46 59.9(4) 5_577 . ?
C46 Cl6 C46 52.1(7) 5_577 . ?
Cl5 Cl6 Cl4 134.3(4) 5_577 5_577 ?
C46 Cl6 Cl4 57.5(4) 5_577 5_577 ?
C46 Cl6 Cl4 76.7(4) . 5_577 ?
C46 C46 Cl5 73.1(8) 5_577 5_577 ?
C46 C46 Cl6 70.8(8) 5_577 5_577 ?
Cl5 C46 Cl6 128.5(9) 5_577 5_577 ?
C46 C46 Cl4 92.2(10) 5_577 . ?
Cl5 C46 Cl4 73.1(5) 5_577 . ?
Cl6 C46 Cl4 72.8(5) 5_577 . ?
C46 C46 Cl6 57.1(6) 5_577 . ?
Cl5 C46 Cl6 37.3(3) 5_577 . ?
Cl6 C46 Cl6 127.9(7) 5_577 . ?
Cl4 C46 Cl6 107.1(6) . . ?
C46 C46 Cl5 55.1(6) 5_577 . ?
Cl5 C46 Cl5 128.2(7) 5_577 . ?
Cl6 C46 Cl5 36.6(3) 5_577 . ?
Cl4 C46 Cl5 106.2(6) . . ?
Cl6 C46 Cl5 103.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.784(5) . ?
Fe1 C2 1.803(6) . ?
Fe1 C1 1.809(6) . ?
Fe1 S1 2.2376(13) . ?
Fe1 S2 2.3036(14) . ?
Fe1 Fe2 2.6209(12) . ?
Fe2 C6 1.789(6) . ?
Fe2 C4 1.794(5) . ?
Fe2 C5 1.809(6) . ?
Fe2 C15 1.968(4) . ?
Fe2 S1 2.2544(16) . ?
Fe3 C8 1.799(5) . ?
Fe3 C7 1.801(5) . ?
Fe3 C9 1.811(4) . ?
Fe3 C18 1.981(4) . ?
Fe3 S4 2.2578(14) . ?
Fe3 Fe4 2.6303(10) . ?
Fe4 C10 1.779(4) . ?
Fe4 C12 1.798(5) . ?
Fe4 C11 1.812(5) . ?
Fe4 S4 2.2383(14) . ?
Fe4 S5 2.2959(12) . ?
Ni1 P2 2.1612(12) . ?
Ni1 P1 2.1635(12) . ?
Ni1 S3 2.2356(12) . ?
Ni1 S6 2.2513(12) . ?
P1 C19 1.812(4) . ?
P1 C31 1.819(4) . ?
P1 C25 1.824(4) . ?
P2 C32 1.807(4) . ?
P2 C33 1.813(4) . ?
P2 C39 1.813(4) . ?
S1 C13 1.827(5) . ?
S2 C15 1.687(4) . ?
S3 C15 1.676(5) . ?
S4 C16 1.821(4) . ?
S5 C18 1.679(4) . ?
S6 C18 1.678(4) . ?
O1 C1 1.143(6) . ?
O2 C2 1.142(6) . ?
O3 C3 1.134(6) . ?
O4 C4 1.148(6) . ?
O5 C5 1.132(6) . ?
O6 C6 1.148(7) . ?
O7 C7 1.142(6) . ?
O8 C8 1.137(5) . ?
O9 C9 1.142(5) . ?
O10 C10 1.153(5) . ?
O11 C11 1.133(6) . ?
O12 C12 1.142(5) . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.511(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C24 1.380(7) . ?
C19 C20 1.393(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.386(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.328(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.376(7) . ?
C33 C38 1.400(6) . ?
C34 C35 1.395(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.381(6) . ?
C39 C44 1.403(6) . ?
C40 C41 1.374(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.373(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Cl1 C45 1.781(7) . ?
Cl2 C45 1.781(8) . ?
Cl3 C45 1.738(8) . ?
Cl1' C45 1.754(6) . ?
Cl2' C45 1.744(8) . ?
Cl3' C45 1.704(6) . ?
Cl4 C46 1.734(10) . ?
Cl4 Cl5 1.956(6) 5_577 ?
Cl4 Cl6 1.964(7) 5_577 ?
Cl5 Cl6 1.077(6) 5_577 ?
Cl5 C46 1.538(11) 5_577 ?
Cl5 C46 1.795(9) . ?
Cl5 Cl4 1.956(6) 5_577 ?
Cl6 Cl5 1.077(6) 5_577 ?
Cl6 C46 1.568(11) 5_577 ?
Cl6 C46 1.764(9) . ?
Cl6 Cl4 1.964(7) 5_577 ?
C46 C46 1.47(2) 5_577 ?
C46 Cl5 1.538(11) 5_577 ?
C46 Cl6 1.568(11) 5_577 ?
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 93.0(2) . . . . ?
C2 Fe1 Fe2 C6 -149.6(4) . . . . ?
C1 Fe1 Fe2 C6 0.1(2) . . . . ?
S1 Fe1 Fe2 C6 -175.31(18) . . . . ?
S2 Fe1 Fe2 C6 -84.61(18) . . . . ?
C3 Fe1 Fe2 C4 -0.4(2) . . . . ?
C2 Fe1 Fe2 C4 116.9(4) . . . . ?
C1 Fe1 Fe2 C4 -93.3(2) . . . . ?
S1 Fe1 Fe2 C4 91.22(18) . . . . ?
S2 Fe1 Fe2 C4 -178.07(18) . . . . ?
C3 Fe1 Fe2 C5 -108.8(4) . . . . ?
C2 Fe1 Fe2 C5 8.6(5) . . . . ?
C1 Fe1 Fe2 C5 158.3(4) . . . . ?
S1 Fe1 Fe2 C5 -17.2(3) . . . . ?
S2 Fe1 Fe2 C5 73.5(3) . . . . ?
C3 Fe1 Fe2 C15 177.5(2) . . . . ?
C2 Fe1 Fe2 C15 -65.2(4) . . . . ?
C1 Fe1 Fe2 C15 84.6(2) . . . . ?
S1 Fe1 Fe2 C15 -90.86(14) . . . . ?
S2 Fe1 Fe2 C15 -0.16(13) . . . . ?
C3 Fe1 Fe2 S1 -91.66(16) . . . . ?
C2 Fe1 Fe2 S1 25.7(3) . . . . ?
C1 Fe1 Fe2 S1 175.43(17) . . . . ?
S2 Fe1 Fe2 S1 90.70(5) . . . . ?
C8 Fe3 Fe4 C10 93.8(2) . . . . ?
C7 Fe3 Fe4 C10 -109.4(3) . . . . ?
C9 Fe3 Fe4 C10 -0.1(2) . . . . ?
C18 Fe3 Fe4 C10 178.02(18) . . . . ?
S4 Fe3 Fe4 C10 -92.24(15) . . . . ?
C8 Fe3 Fe4 C12 -1.1(2) . . . . ?
C7 Fe3 Fe4 C12 155.7(3) . . . . ?
C9 Fe3 Fe4 C12 -95.0(2) . . . . ?
C18 Fe3 Fe4 C12 83.14(18) . . . . ?
S4 Fe3 Fe4 C12 172.88(14) . . . . ?
C8 Fe3 Fe4 C11 -146.1(4) . . . . ?
C7 Fe3 Fe4 C11 10.7(5) . . . . ?
C9 Fe3 Fe4 C11 120.0(4) . . . . ?
C18 Fe3 Fe4 C11 -61.9(4) . . . . ?
S4 Fe3 Fe4 C11 27.9(3) . . . . ?
C8 Fe3 Fe4 S4 -173.94(15) . . . . ?
C7 Fe3 Fe4 S4 -17.2(3) . . . . ?
C9 Fe3 Fe4 S4 92.13(14) . . . . ?
C18 Fe3 Fe4 S4 -89.74(12) . . . . ?
C8 Fe3 Fe4 S5 -83.91(15) . . . . ?
C7 Fe3 Fe4 S5 72.9(3) . . . . ?
C9 Fe3 Fe4 S5 -177.84(14) . . . . ?
C18 Fe3 Fe4 S5 0.30(12) . . . . ?
S4 Fe3 Fe4 S5 90.03(5) . . . . ?
P2 Ni1 P1 C19 -118.95(17) . . . . ?
S3 Ni1 P1 C19 62.59(17) . . . . ?
S6 Ni1 P1 C19 -23.5(12) . . . . ?
P2 Ni1 P1 C31 -2.49(15) . . . . ?
S3 Ni1 P1 C31 179.05(15) . . . . ?
S6 Ni1 P1 C31 93.0(11) . . . . ?
P2 Ni1 P1 C25 114.46(15) . . . . ?
S3 Ni1 P1 C25 -64.00(15) . . . . ?
S6 Ni1 P1 C25 -150.0(11) . . . . ?
P1 Ni1 P2 C32 1.41(16) . . . . ?
S3 Ni1 P2 C32 76.8(17) . . . . ?
S6 Ni1 P2 C32 -176.39(16) . . . . ?
P1 Ni1 P2 C33 -114.87(17) . . . . ?
S3 Ni1 P2 C33 -39.5(18) . . . . ?
S6 Ni1 P2 C33 67.33(17) . . . . ?
P1 Ni1 P2 C39 119.22(15) . . . . ?
S3 Ni1 P2 C39 -165.4(17) . . . . ?
S6 Ni1 P2 C39 -58.58(15) . . . . ?
C3 Fe1 S1 C13 -12.8(3) . . . . ?
C2 Fe1 S1 C13 84.8(3) . . . . ?
C1 Fe1 S1 C13 -116.1(4) . . . . ?
S2 Fe1 S1 C13 175.4(2) . . . . ?
Fe2 Fe1 S1 C13 -106.4(2) . . . . ?
C3 Fe1 S1 Fe2 93.67(17) . . . . ?
C2 Fe1 S1 Fe2 -168.79(16) . . . . ?
C1 Fe1 S1 Fe2 -9.7(4) . . . . ?
S2 Fe1 S1 Fe2 -78.16(4) . . . . ?
C6 Fe2 S1 C13 119.5(5) . . . . ?
C4 Fe2 S1 C13 14.4(3) . . . . ?
C5 Fe2 S1 C13 -78.8(2) . . . . ?
C15 Fe2 S1 C13 -171.0(2) . . . . ?
Fe1 Fe2 S1 C13 109.22(19) . . . . ?
C6 Fe2 S1 Fe1 10.3(4) . . . . ?
C4 Fe2 S1 Fe1 -94.85(17) . . . . ?
C5 Fe2 S1 Fe1 171.97(15) . . . . ?
C15 Fe2 S1 Fe1 79.79(13) . . . . ?
C3 Fe1 S2 C15 -15.8(11) . . . . ?
C2 Fe1 S2 C15 156.7(2) . . . . ?
C1 Fe1 S2 C15 -98.7(2) . . . . ?
S1 Fe1 S2 C15 55.48(16) . . . . ?
Fe2 Fe1 S2 C15 0.18(15) . . . . ?
P2 Ni1 S3 C15 179(100) . . . . ?
P1 Ni1 S3 C15 -105.77(16) . . . . ?
S6 Ni1 S3 C15 72.02(16) . . . . ?
C10 Fe4 S4 C16 -13.9(2) . . . . ?
C12 Fe4 S4 C16 -122.3(4) . . . . ?
C11 Fe4 S4 C16 84.3(2) . . . . ?
S5 Fe4 S4 C16 174.64(19) . . . . ?
Fe3 Fe4 S4 C16 -107.10(19) . . . . ?
C10 Fe4 S4 Fe3 93.23(15) . . . . ?
C12 Fe4 S4 Fe3 -15.2(3) . . . . ?
C11 Fe4 S4 Fe3 -168.64(14) . . . . ?
S5 Fe4 S4 Fe3 -78.27(4) . . . . ?
C8 Fe3 S4 C16 123.6(4) . . . . ?
C7 Fe3 S4 C16 -77.8(2) . . . . ?
C9 Fe3 S4 C16 17.4(2) . . . . ?
C18 Fe3 S4 C16 -169.6(2) . . . . ?
Fe4 Fe3 S4 C16 109.88(19) . . . . ?
C8 Fe3 S4 Fe4 13.7(3) . . . . ?
C7 Fe3 S4 Fe4 172.31(14) . . . . ?
C9 Fe3 S4 Fe4 -92.49(15) . . . . ?
C18 Fe3 S4 Fe4 80.48(13) . . . . ?
C10 Fe4 S5 C18 -15.0(10) . . . . ?
C12 Fe4 S5 C18 -100.3(2) . . . . ?
C11 Fe4 S5 C18 158.4(2) . . . . ?
S4 Fe4 S5 C18 55.04(15) . . . . ?
Fe3 Fe4 S5 C18 -0.34(14) . . . . ?
P2 Ni1 S6 C18 -104.73(15) . . . . ?
P1 Ni1 S6 C18 159.8(11) . . . . ?
S3 Ni1 S6 C18 73.75(15) . . . . ?
C3 Fe1 C1 O1 -175(100) . . . . ?
C2 Fe1 C1 O1 87(100) . . . . ?
S1 Fe1 C1 O1 -71(100) . . . . ?
S2 Fe1 C1 O1 -4(100) . . . . ?
Fe2 Fe1 C1 O1 -79(100) . . . . ?
C3 Fe1 C2 O2 111(8) . . . . ?
C1 Fe1 C2 O2 -155(8) . . . . ?
S1 Fe1 C2 O2 15(8) . . . . ?
S2 Fe1 C2 O2 -67(8) . . . . ?
Fe2 Fe1 C2 O2 -6(9) . . . . ?
C2 Fe1 C3 O3 21(18) . . . . ?
C1 Fe1 C3 O3 -84(18) . . . . ?
S1 Fe1 C3 O3 123(18) . . . . ?
S2 Fe1 C3 O3 -166(17) . . . . ?
Fe2 Fe1 C3 O3 178(100) . . . . ?
C6 Fe2 C4 O4 57(7) . . . . ?
C5 Fe2 C4 O4 -49(7) . . . . ?
C15 Fe2 C4 O4 135(6) . . . . ?
S1 Fe2 C4 O4 -149(7) . . . . ?
Fe1 Fe2 C4 O4 157(7) . . . . ?
C6 Fe2 C5 O5 -152(5) . . . . ?
C4 Fe2 C5 O5 -59(5) . . . . ?
C15 Fe2 C5 O5 121(5) . . . . ?
S1 Fe2 C5 O5 36(5) . . . . ?
Fe1 Fe2 C5 O5 50(5) . . . . ?
C4 Fe2 C6 O6 95(26) . . . . ?
C5 Fe2 C6 O6 -172(100) . . . . ?
C15 Fe2 C6 O6 -79(26) . . . . ?
S1 Fe2 C6 O6 -10(26) . . . . ?
Fe1 Fe2 C6 O6 -2(26) . . . . ?
C8 Fe3 C7 O7 -134(11) . . . . ?
C9 Fe3 C7 O7 -40(11) . . . . ?
C18 Fe3 C7 O7 139(11) . . . . ?
S4 Fe3 C7 O7 56(11) . . . . ?
Fe4 Fe3 C7 O7 70(11) . . . . ?
C7 Fe3 C8 O8 -4(20) . . . . ?
C9 Fe3 C8 O8 -99(20) . . . . ?
C18 Fe3 C8 O8 88(20) . . . . ?
S4 Fe3 C8 O8 154(19) . . . . ?
Fe4 Fe3 C8 O8 165(100) . . . . ?
C8 Fe3 C9 O9 46(11) . . . . ?
C7 Fe3 C9 O9 -57(11) . . . . ?
C18 Fe3 C9 O9 133(10) . . . . ?
S4 Fe3 C9 O9 -158(11) . . . . ?
Fe4 Fe3 C9 O9 148(11) . . . . ?
C12 Fe4 C10 O10 -60(18) . . . . ?
C11 Fe4 C10 O10 42(18) . . . . ?
S4 Fe4 C10 O10 147(18) . . . . ?
S5 Fe4 C10 O10 -144(18) . . . . ?
Fe3 Fe4 C10 O10 -159(100) . . . . ?
C10 Fe4 C11 O11 -140(18) . . . . ?
C12 Fe4 C11 O11 -44(18) . . . . ?
S4 Fe4 C11 O11 124(18) . . . . ?
S5 Fe4 C11 O11 41(18) . . . . ?
Fe3 Fe4 C11 O11 101(18) . . . . ?
C10 Fe4 C12 O12 148(11) . . . . ?
C11 Fe4 C12 O12 50(11) . . . . ?
S4 Fe4 C12 O12 -103(11) . . . . ?
S5 Fe4 C12 O12 -41(11) . . . . ?
Fe3 Fe4 C12 O12 -116(11) . . . . ?
Fe1 S1 C13 C14 -87.9(4) . . . . ?
Fe2 S1 C13 C14 -166.6(3) . . . . ?
Ni1 S3 C15 S2 12.8(3) . . . . ?
Ni1 S3 C15 Fe2 -165.0(2) . . . . ?
Fe1 S2 C15 S3 -178.3(3) . . . . ?
Fe1 S2 C15 Fe2 -0.3(2) . . . . ?
C6 Fe2 C15 S3 -81.3(4) . . . . ?
C4 Fe2 C15 S3 -160(2) . . . . ?
C5 Fe2 C15 S3 24.9(3) . . . . ?
S1 Fe2 C15 S3 123.7(3) . . . . ?
Fe1 Fe2 C15 S3 178.1(3) . . . . ?
C6 Fe2 C15 S2 100.8(3) . . . . ?
C4 Fe2 C15 S2 22(3) . . . . ?
C5 Fe2 C15 S2 -153.0(3) . . . . ?
S1 Fe2 C15 S2 -54.3(2) . . . . ?
Fe1 Fe2 C15 S2 0.23(19) . . . . ?
Fe4 S4 C16 C17 -85.1(4) . . . . ?
Fe3 S4 C16 C17 -164.5(3) . . . . ?
Ni1 S6 C18 S5 12.8(3) . . . . ?
Ni1 S6 C18 Fe3 -163.4(2) . . . . ?
Fe4 S5 C18 S6 -176.3(2) . . . . ?
Fe4 S5 C18 Fe3 0.5(2) . . . . ?
C8 Fe3 C18 S6 -82.2(3) . . . . ?
C7 Fe3 C18 S6 21.2(3) . . . . ?
C9 Fe3 C18 S6 -169.7(12) . . . . ?
S4 Fe3 C18 S6 121.5(3) . . . . ?
Fe4 Fe3 C18 S6 176.0(3) . . . . ?
C8 Fe3 C18 S5 101.4(3) . . . . ?
C7 Fe3 C18 S5 -155.2(2) . . . . ?
C9 Fe3 C18 S5 13.9(15) . . . . ?
S4 Fe3 C18 S5 -54.91(19) . . . . ?
Fe4 Fe3 C18 S5 -0.42(17) . . . . ?
C31 P1 C19 C24 -24.0(4) . . . . ?
C25 P1 C19 C24 -132.5(4) . . . . ?
Ni1 P1 C19 C24 94.7(4) . . . . ?
C31 P1 C19 C20 157.1(4) . . . . ?
C25 P1 C19 C20 48.6(4) . . . . ?
Ni1 P1 C19 C20 -84.3(4) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
P1 C19 C20 C21 179.8(4) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 C23 -1.6(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C19 2.0(9) . . . . ?
C20 C19 C24 C23 -2.4(8) . . . . ?
P1 C19 C24 C23 178.6(4) . . . . ?
C19 P1 C25 C30 -150.9(4) . . . . ?
C31 P1 C25 C30 100.8(4) . . . . ?
Ni1 P1 C25 C30 -18.2(4) . . . . ?
C19 P1 C25 C26 30.8(4) . . . . ?
C31 P1 C25 C26 -77.5(4) . . . . ?
Ni1 P1 C25 C26 163.5(3) . . . . ?
C30 C25 C26 C27 1.1(7) . . . . ?
P1 C25 C26 C27 179.4(3) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C26 C25 C30 C29 -0.9(7) . . . . ?
P1 C25 C30 C29 -179.3(4) . . . . ?
C28 C29 C30 C25 -0.1(8) . . . . ?
C19 P1 C31 C32 128.9(4) . . . . ?
C25 P1 C31 C32 -122.2(4) . . . . ?
Ni1 P1 C31 C32 3.6(4) . . . . ?
P1 C31 C32 P2 -2.6(5) . . . . ?
C33 P2 C32 C31 124.8(4) . . . . ?
C39 P2 C32 C31 -125.7(4) . . . . ?
Ni1 P2 C32 C31 0.5(4) . . . . ?
C32 P2 C33 C34 -23.4(4) . . . . ?
C39 P2 C33 C34 -132.6(4) . . . . ?
Ni1 P2 C33 C34 95.2(4) . . . . ?
C32 P2 C33 C38 158.2(3) . . . . ?
C39 P2 C33 C38 49.1(4) . . . . ?
Ni1 P2 C33 C38 -83.2(4) . . . . ?
C38 C33 C34 C35 -0.4(7) . . . . ?
P2 C33 C34 C35 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C34 C35 C36 C37 1.3(8) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C36 C37 C38 C33 -0.5(7) . . . . ?
C34 C33 C38 C37 1.0(7) . . . . ?
P2 C33 C38 C37 179.4(4) . . . . ?
C32 P2 C39 C40 108.5(4) . . . . ?
C33 P2 C39 C40 -142.7(4) . . . . ?
Ni1 P2 C39 C40 -11.2(4) . . . . ?
C32 P2 C39 C44 -68.6(4) . . . . ?
C33 P2 C39 C44 40.1(4) . . . . ?
Ni1 P2 C39 C44 171.6(3) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
P2 C39 C40 C41 -177.4(4) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C43 1.0(9) . . . . ?
C41 C42 C43 C44 -0.8(8) . . . . ?
C42 C43 C44 C39 0.2(7) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
P2 C39 C44 C43 177.5(3) . . . . ?
Cl5 Cl4 C46 C46 71.6(7) 5_577 . . 5_577 ?
Cl6 Cl4 C46 C46 -69.1(7) 5_577 . . 5_577 ?
Cl6 Cl4 C46 Cl5 -140.8(7) 5_577 . . 5_577 ?
Cl5 Cl4 C46 Cl6 140.8(7) 5_577 . . 5_577 ?
Cl5 Cl4 C46 Cl6 15.5(3) 5_577 . . . ?
Cl6 Cl4 C46 Cl6 -125.3(7) 5_577 . . . ?
Cl5 Cl4 C46 Cl5 125.8(8) 5_577 . . . ?
Cl6 Cl4 C46 Cl5 -15.0(3) 5_577 . . . ?
Cl5 Cl6 C46 C46 -106.2(10) 5_577 . . 5_577 ?
Cl4 Cl6 C46 C46 59.0(7) 5_577 . . 5_577 ?
C46 Cl6 C46 Cl5 106.2(10) 5_577 . . 5_577 ?
Cl4 Cl6 C46 Cl5 165.2(6) 5_577 . . 5_577 ?
Cl5 Cl6 C46 Cl6 -106.2(10) 5_577 . . 5_577 ?
C46 Cl6 C46 Cl6 0.000(1) 5_577 . . 5_577 ?
Cl4 Cl6 C46 Cl6 59.0(7) 5_577 . . 5_577 ?
Cl5 Cl6 C46 Cl4 -25.0(5) 5_577 . . . ?
C46 Cl6 C46 Cl4 81.2(9) 5_577 . . . ?
Cl4 Cl6 C46 Cl4 140.2(6) 5_577 . . . ?
Cl5 Cl6 C46 Cl5 -137.1(8) 5_577 . . . ?
C46 Cl6 C46 Cl5 -30.8(4) 5_577 . . . ?
Cl4 Cl6 C46 Cl5 28.1(4) 5_577 . . . ?
Cl6 Cl5 C46 C46 105.5(10) 5_577 . . 5_577 ?
Cl4 Cl5 C46 C46 -60.0(7) 5_577 . . 5_577 ?
Cl6 Cl5 C46 Cl5 105.5(10) 5_577 . . 5_577 ?
C46 Cl5 C46 Cl5 0.000(1) 5_577 . . 5_577 ?
Cl4 Cl5 C46 Cl5 -60.0(7) 5_577 . . 5_577 ?
C46 Cl5 C46 Cl6 -105.5(10) 5_577 . . 5_577 ?
Cl4 Cl5 C46 Cl6 -165.5(6) 5_577 . . 5_577 ?
Cl6 Cl5 C46 Cl4 24.5(5) 5_577 . . . ?
C46 Cl5 C46 Cl4 -81.1(9) 5_577 . . . ?
Cl4 Cl5 C46 Cl4 -141.1(6) 5_577 . . . ?
Cl6 Cl5 C46 Cl6 137.2(7) 5_577 . . . ?
C46 Cl5 C46 Cl6 31.7(4) 5_577 . . . ?
Cl4 Cl5 C46 Cl6 -28.3(4) 5_577 . . . ?
