#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015580.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_7015580
loop_
_publ_author_name
'Oliver, Katie'
'White, Andrew J. P.'
'Hogarth, Graeme'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Multimetallic complexes of group 10 and 11 metals based on polydentate
 dithiocarbamate ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5852
_journal_page_last               5864
_journal_paper_doi               10.1039/c0dt01745k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C86 H74 Fe2 N2 Ni2 P4 S4, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C87 H76 Cl2 F12 Fe2 N2 Ni2 P6 S4'
_chemical_formula_weight         1991.58
_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
_audit_update_record
;
2011-02-03 # Formatted by publCIF
;
_cell_angle_alpha                96.8975(15)
_cell_angle_beta                 97.5228(15)
_cell_angle_gamma                107.7830(15)
_cell_formula_units_Z            2
_cell_length_a                   13.5263(2)
_cell_length_b                   17.6262(3)
_cell_length_c                   19.4449(4)
_cell_measurement_reflns_used    31764
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.3376
_cell_measurement_theta_min      2.3216
_cell_volume                     4313.12(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50144
_diffrn_reflns_theta_full        72.59
_diffrn_reflns_theta_max         72.59
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.276
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         16955
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+1.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                14825
_reflns_number_total             16955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01745k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015580
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 0.81182(3) 0.56898(2) 0.33356(2) 0.02835(10) Uani 1 1 d . B .
Ni2 Ni 0.85584(3) 0.88236(2) 0.15044(2) 0.02693(9) Uani 1 1 d . C .
Fe1 Fe 0.52173(3) 0.38051(2) 0.30384(2) 0.03369(10) Uani 1 1 d . . .
Fe2 Fe 0.61178(3) 0.98625(2) 0.14984(2) 0.03221(10) Uani 1 1 d . C .
S1 S 0.87936(5) 0.69868(4) 0.38071(3) 0.03818(14) Uani 1 1 d . . .
C2 C 0.97696(19) 0.70052(14) 0.33122(12) 0.0302(5) Uani 1 1 d . . .
S3 S 0.93919(5) 0.61214(3) 0.27245(3) 0.03397(13) Uani 1 1 d . . .
N4 N 1.06815(16) 0.75846(12) 0.33893(10) 0.0299(4) Uani 1 1 d . A .
C5 C 1.14966(18) 0.74904(14) 0.29886(12) 0.0300(5) Uani 1 1 d . . .
H5A H 1.1352 0.6908 0.2821 0.036 Uiso 1 1 calc R . .
H5B H 1.2190 0.7698 0.3306 0.036 Uiso 1 1 calc R . .
C6 C 1.15575(17) 0.79308(14) 0.23573(12) 0.0286(4) Uani 1 1 d . . .
H6A H 1.1669 0.8509 0.2522 0.034 Uiso 1 1 calc R . .
H6B H 1.2175 0.7896 0.2149 0.034 Uiso 1 1 calc R . .
N7 N 1.06039(15) 0.76003(11) 0.18082(10) 0.0256(4) Uani 1 1 d . . .
C8 C 0.99167(18) 0.79869(13) 0.17296(12) 0.0272(4) Uani 1 1 d . . .
S9 S 1.00077(5) 0.88842(4) 0.22265(3) 0.03556(13) Uani 1 1 d . . .
S10 S 0.87930(5) 0.76762(3) 0.11005(3) 0.03267(13) Uani 1 1 d . . .
C11 C 1.0957(2) 0.83218(14) 0.39241(13) 0.0355(5) Uani 1 1 d D . .
H11A H 1.0298 0.8411 0.4026 0.043 Uiso 0.831(9) 1 calc PR A 1
H11B H 1.1357 0.8792 0.3728 0.043 Uiso 0.831(9) 1 calc PR A 1
H11C H 1.0324 0.8400 0.4045 0.043 Uiso 0.169(9) 1 d PR A 2
H11D H 1.1335 0.8786 0.3740 0.043 Uiso 0.169(9) 1 d PR A 2
C12 C 1.1605(2) 0.82799(18) 0.46041(13) 0.0383(9) Uani 0.831(9) 1 d PGDU A 1
C13 C 1.1223(2) 0.76923(19) 0.5008(2) 0.0518(12) Uani 0.831(9) 1 d PGDU A 1
H13A H 1.0545 0.7297 0.4853 0.062 Uiso 0.831(9) 1 calc PR A 1
C14 C 1.1832(3) 0.76826(19) 0.56389(19) 0.0681(15) Uani 0.831(9) 1 d PGDU A 1
H14A H 1.1571 0.7281 0.5915 0.082 Uiso 0.831(9) 1 calc PR A 1
C15 C 1.2823(3) 0.8260(2) 0.58654(13) 0.0609(12) Uani 0.831(9) 1 d PGDU A 1
H15A H 1.3239 0.8254 0.6296 0.073 Uiso 0.831(9) 1 calc PR A 1
C16 C 1.3205(3) 0.8848(3) 0.54612(16) 0.0776(18) Uani 0.831(9) 1 d PGDU A 1
H16A H 1.3882 0.9243 0.5616 0.093 Uiso 0.831(9) 1 calc PR A 1
C17 C 1.2596(3) 0.8858(2) 0.48306(14) 0.0661(16) Uani 0.831(9) 1 d PGDU A 1
H17A H 1.2857 0.9259 0.4554 0.079 Uiso 0.831(9) 1 calc PR A 1
C12' C 1.1758(12) 0.8255(8) 0.4575(8) 0.039(4) Uiso 0.169(9) 1 d PGDU A 2
C13' C 1.1277(10) 0.7878(12) 0.5089(11) 0.039(4) Uiso 0.169(9) 1 d PGDU A 2
H13B H 1.0530 0.7673 0.5029 0.047 Uiso 0.169(9) 1 calc PR A 2
C14' C 1.1890(15) 0.7799(14) 0.5691(10) 0.060(5) Uiso 0.169(9) 1 d PGDU A 2
H14B H 1.1562 0.7541 0.6043 0.072 Uiso 0.169(9) 1 calc PR A 2
C15' C 1.2984(14) 0.8099(11) 0.5779(8) 0.063(5) Uiso 0.169(9) 1 d PGDU A 2
H15B H 1.3403 0.8046 0.6191 0.075 Uiso 0.169(9) 1 calc PR A 2
C16' C 1.3465(10) 0.8477(12) 0.5265(10) 0.067(4) Uiso 0.169(9) 1 d PGDU A 2
H16B H 1.4212 0.8681 0.5325 0.081 Uiso 0.169(9) 1 calc PR A 2
C17' C 1.2852(13) 0.8555(10) 0.4662(8) 0.054(4) Uiso 0.169(9) 1 d PGDU A 2
H17B H 1.3180 0.8813 0.4311 0.065 Uiso 0.169(9) 1 calc PR A 2
C18 C 1.04743(18) 0.68614(13) 0.13048(12) 0.0284(4) Uani 1 1 d . . .
H18A H 0.9726 0.6513 0.1214 0.034 Uiso 1 1 calc R . .
H18B H 1.0904 0.6556 0.1517 0.034 Uiso 1 1 calc R . .
C19 C 1.0802(2) 0.70540(14) 0.06178(13) 0.0326(5) Uani 1 1 d . . .
C20 C 1.1772(3) 0.7595(2) 0.05895(17) 0.0644(10) Uani 1 1 d . . .
H20A H 1.2258 0.7850 0.1014 0.077 Uiso 1 1 calc R . .
C21 C 1.2051(4) 0.7773(3) -0.00489(19) 0.0779(14) Uani 1 1 d . . .
H21A H 1.2717 0.8156 -0.0059 0.093 Uiso 1 1 calc R . .
C22 C 1.1367(3) 0.7397(2) -0.06650(17) 0.0577(9) Uani 1 1 d . . .
H22A H 1.1558 0.7518 -0.1102 0.069 Uiso 1 1 calc R . .
C23 C 1.0418(3) 0.6854(2) -0.06495(16) 0.0538(8) Uani 1 1 d . . .
H23A H 0.9949 0.6586 -0.1077 0.065 Uiso 1 1 calc R . .
C24 C 1.0129(2) 0.6687(2) -0.00096(15) 0.0466(6) Uani 1 1 d . . .
H24A H 0.9454 0.6314 -0.0005 0.056 Uiso 1 1 calc R . .
P25 P 0.77121(4) 0.44783(3) 0.26913(3) 0.02691(12) Uani 1 1 d . . .
C26 C 0.76296(19) 0.46648(14) 0.17887(13) 0.0314(5) Uani 1 1 d . . .
C27 C 0.7092(2) 0.51861(17) 0.15951(15) 0.0390(5) Uani 1 1 d . . .
H27A H 0.6732 0.5394 0.1919 0.047 Uiso 1 1 calc R . .
C28 C 0.7078(2) 0.54039(17) 0.09331(15) 0.0419(6) Uani 1 1 d . . .
H28A H 0.6716 0.5766 0.0807 0.050 Uiso 1 1 calc R . .
C29 C 0.7584(3) 0.50991(19) 0.04602(15) 0.0470(7) Uani 1 1 d . . .
H29A H 0.7557 0.5237 0.0002 0.056 Uiso 1 1 calc R . .
C30 C 0.8135(4) 0.4589(3) 0.06509(19) 0.0677(10) Uani 1 1 d . . .
H30A H 0.8492 0.4381 0.0325 0.081 Uiso 1 1 calc R . .
C31 C 0.8166(3) 0.4380(2) 0.13180(17) 0.0555(8) Uani 1 1 d . . .
H31A H 0.8559 0.4041 0.1451 0.067 Uiso 1 1 calc R . .
C32 C 0.86688(19) 0.39426(14) 0.28167(12) 0.0300(5) Uani 1 1 d . . .
C33 C 0.8352(2) 0.31093(15) 0.25713(13) 0.0343(5) Uani 1 1 d . . .
H33A H 0.7642 0.2827 0.2352 0.041 Uiso 1 1 calc R . .
C34 C 0.9065(2) 0.26961(16) 0.26468(15) 0.0406(6) Uani 1 1 d . . .
H34A H 0.8843 0.2131 0.2479 0.049 Uiso 1 1 calc R . .
C35 C 1.0103(2) 0.30997(19) 0.29652(17) 0.0460(6) Uani 1 1 d . . .
H35A H 1.0596 0.2815 0.3007 0.055 Uiso 1 1 calc R . .
C36 C 1.0419(2) 0.39193(19) 0.3222(2) 0.0514(7) Uani 1 1 d . . .
H36A H 1.1126 0.4195 0.3452 0.062 Uiso 1 1 calc R . .
C37 C 0.9709(2) 0.43418(16) 0.31462(15) 0.0403(6) Uani 1 1 d . . .
H37A H 0.9934 0.4906 0.3320 0.048 Uiso 1 1 calc R . .
C38 C 0.65045(18) 0.36762(14) 0.26871(13) 0.0310(5) Uani 1 1 d . . .
C39 C 0.5610(2) 0.33569(16) 0.21273(15) 0.0383(5) Uani 1 1 d . . .
H39A H 0.5529 0.3543 0.1664 0.046 Uiso 1 1 calc R . .
C40 C 0.4854(2) 0.27245(17) 0.23600(19) 0.0493(7) Uani 1 1 d . . .
H40A H 0.4137 0.2402 0.2088 0.059 Uiso 1 1 calc R . .
C41 C 0.5262(2) 0.26457(16) 0.3042(2) 0.0478(7) Uani 1 1 d . . .
H41A H 0.4891 0.2256 0.3332 0.057 Uiso 1 1 calc R . .
C42 C 0.6289(2) 0.32341(15) 0.32528(16) 0.0380(5) Uani 1 1 d . . .
H42A H 0.6772 0.3319 0.3711 0.046 Uiso 1 1 calc R . .
C43 C 0.5650(2) 0.48668(16) 0.37004(15) 0.0373(5) Uani 1 1 d . B .
C44 C 0.4896(2) 0.42501(18) 0.39628(17) 0.0452(6) Uani 1 1 d . . .
H44A H 0.5015 0.4062 0.4422 0.054 Uiso 1 1 calc R . .
C45 C 0.3953(2) 0.3959(2) 0.3456(2) 0.0522(7) Uani 1 1 d . . .
H45A H 0.3302 0.3515 0.3492 0.063 Uiso 1 1 calc R . .
C46 C 0.4098(2) 0.43765(19) 0.28806(19) 0.0494(7) Uani 1 1 d . . .
H46A H 0.3568 0.4281 0.2442 0.059 Uiso 1 1 calc R . .
C47 C 0.5142(2) 0.49404(16) 0.30261(16) 0.0408(6) Uani 1 1 d . . .
H47A H 0.5468 0.5318 0.2711 0.049 Uiso 1 1 calc R . .
P48 P 0.70033(5) 0.54323(4) 0.40776(3) 0.03358(14) Uani 1 1 d D . .
C49 C 0.7424(2) 0.48928(16) 0.47362(14) 0.0391(6) Uani 1 1 d . B .
C50 C 0.8306(2) 0.46554(17) 0.46964(15) 0.0455(6) Uani 1 1 d . . .
H50A H 0.8683 0.4772 0.4321 0.055 Uiso 1 1 calc R B .
C51 C 0.8642(3) 0.4251(2) 0.51984(19) 0.0576(8) Uani 1 1 d . B .
H51A H 0.9249 0.4093 0.5169 0.069 Uiso 1 1 calc R . .
C52 C 0.8090(3) 0.4077(2) 0.57438(19) 0.0663(11) Uani 1 1 d . . .
H52A H 0.8311 0.3790 0.6084 0.080 Uiso 1 1 calc R B .
C53 C 0.7220(3) 0.4319(2) 0.57947(17) 0.0629(10) Uani 1 1 d . B .
H53A H 0.6847 0.4200 0.6171 0.076 Uiso 1 1 calc R . .
C54 C 0.6888(3) 0.47341(19) 0.53020(16) 0.0506(7) Uani 1 1 d . . .
H54A H 0.6299 0.4911 0.5346 0.061 Uiso 1 1 calc R B .
C55 C 0.6853(6) 0.6342(2) 0.4590(3) 0.0365(13) Uani 0.65(2) 1 d PGDU B 1
C56 C 0.7661(6) 0.6777(3) 0.5146(3) 0.0433(13) Uani 0.65(2) 1 d PGU B 1
H56A H 0.8242 0.6593 0.5264 0.052 Uiso 0.65(2) 1 calc PR B 1
C57 C 0.7620(8) 0.7482(2) 0.5528(3) 0.0515(18) Uani 0.65(2) 1 d PGU B 1
H57A H 0.8173 0.7780 0.5908 0.062 Uiso 0.65(2) 1 calc PR B 1
C58 C 0.6770(9) 0.7752(2) 0.5355(3) 0.058(2) Uani 0.65(2) 1 d PGU B 1
H58A H 0.6742 0.8234 0.5616 0.070 Uiso 0.65(2) 1 calc PR B 1
C59 C 0.5962(8) 0.7317(3) 0.4799(4) 0.0589(17) Uani 0.65(2) 1 d PGU B 1
H59A H 0.5381 0.7501 0.4680 0.071 Uiso 0.65(2) 1 calc PR B 1
C60 C 0.6003(6) 0.6612(3) 0.4416(3) 0.0460(13) Uani 0.65(2) 1 d PGU B 1
H60A H 0.5450 0.6314 0.4036 0.055 Uiso 0.65(2) 1 calc PR B 1
C55' C 0.7090(9) 0.6327(5) 0.4671(5) 0.039(2) Uiso 0.35(2) 1 d PGDU B 2
C56' C 0.7952(9) 0.6725(5) 0.5203(5) 0.042(2) Uiso 0.35(2) 1 d PGU B 2
H56B H 0.8502 0.6501 0.5294 0.051 Uiso 0.35(2) 1 calc PR B 2
C57' C 0.8008(10) 0.7451(5) 0.5603(4) 0.044(2) Uiso 0.35(2) 1 d PGU B 2
H57B H 0.8597 0.7723 0.5967 0.053 Uiso 0.35(2) 1 calc PR B 2
C58' C 0.7203(11) 0.7779(4) 0.5471(5) 0.052(3) Uiso 0.35(2) 1 d PGU B 2
H58B H 0.7242 0.8275 0.5744 0.063 Uiso 0.35(2) 1 calc PR B 2
C59' C 0.6341(10) 0.7380(6) 0.4938(6) 0.055(3) Uiso 0.35(2) 1 d PGU B 2
H59B H 0.5791 0.7604 0.4848 0.066 Uiso 0.35(2) 1 calc PR B 2
C60' C 0.6285(9) 0.6655(6) 0.4539(5) 0.046(2) Uiso 0.35(2) 1 d PGU B 2
H60B H 0.5696 0.6383 0.4175 0.055 Uiso 0.35(2) 1 calc PR B 2
P61 P 0.86409(5) 1.00077(3) 0.20945(3) 0.02952(12) Uani 1 1 d D . .
C62 C 0.8579(5) 0.9871(3) 0.30039(14) 0.0367(11) Uani 0.698(15) 1 d PGDU C 1
C63 C 0.8098(5) 0.9102(3) 0.31445(19) 0.0451(11) Uani 0.698(15) 1 d PGU C 1
H63A H 0.7787 0.8660 0.2768 0.054 Uiso 0.698(15) 1 calc PR C 1
C64 C 0.8073(7) 0.8980(3) 0.3836(2) 0.0611(18) Uani 0.698(15) 1 d PGU C 1
H64A H 0.7744 0.8455 0.3932 0.073 Uiso 0.698(15) 1 calc PR C 1
C65 C 0.8528(8) 0.9627(4) 0.43868(16) 0.071(2) Uani 0.698(15) 1 d PGU C 1
H65A H 0.8511 0.9544 0.4859 0.085 Uiso 0.698(15) 1 calc PR C 1
C66 C 0.9009(7) 1.0396(4) 0.42462(16) 0.0680(18) Uani 0.698(15) 1 d PGU C 1
H66A H 0.9320 1.0839 0.4623 0.082 Uiso 0.698(15) 1 calc PR C 1
C67 C 0.9035(6) 1.0518(3) 0.3555(2) 0.0507(13) Uani 0.698(15) 1 d PGU C 1
H67A H 0.9363 1.1044 0.3459 0.061 Uiso 0.698(15) 1 calc PR C 1
C62' C 0.8823(10) 0.9974(7) 0.3047(4) 0.034(3) Uiso 0.302(15) 1 d PGDU C 2
C63' C 0.8461(10) 0.9228(6) 0.3260(5) 0.044(3) Uiso 0.302(15) 1 d PGU C 2
H63B H 0.8150 0.8750 0.2919 0.052 Uiso 0.302(15) 1 calc PR C 2
C64' C 0.8553(12) 0.9181(6) 0.3973(5) 0.064(4) Uiso 0.302(15) 1 d PGU C 2
H64B H 0.8305 0.8671 0.4119 0.077 Uiso 0.302(15) 1 calc PR C 2
C65' C 0.9007(11) 0.9880(7) 0.4472(4) 0.065(4) Uiso 0.302(15) 1 d PGU C 2
H65B H 0.9070 0.9847 0.4959 0.077 Uiso 0.302(15) 1 calc PR C 2
C66' C 0.9369(10) 1.0626(6) 0.4259(5) 0.054(3) Uiso 0.302(15) 1 d PGU C 2
H66B H 0.9680 1.1103 0.4600 0.064 Uiso 0.302(15) 1 calc PR C 2
C67' C 0.9277(10) 1.0673(6) 0.3546(6) 0.046(3) Uiso 0.302(15) 1 d PGU C 2
H67B H 0.9525 1.1183 0.3400 0.055 Uiso 0.302(15) 1 calc PR C 2
C68 C 0.98833(19) 1.08053(15) 0.20783(14) 0.0346(5) Uani 1 1 d . C .
C69 C 1.0809(2) 1.08946(17) 0.25393(17) 0.0444(6) Uani 1 1 d . . .
H69A H 1.0804 1.0544 0.2875 0.053 Uiso 1 1 calc R C .
C70 C 1.1747(2) 1.1501(2) 0.2507(2) 0.0538(8) Uani 1 1 d . C .
H70A H 1.2371 1.1565 0.2828 0.065 Uiso 1 1 calc R . .
C71 C 1.1773(2) 1.2000(2) 0.2020(2) 0.0550(8) Uani 1 1 d . . .
H71A H 1.2413 1.2410 0.2004 0.066 Uiso 1 1 calc R C .
C72 C 1.0872(2) 1.1910(2) 0.15509(19) 0.0497(7) Uani 1 1 d . C .
H72A H 1.0892 1.2255 0.1210 0.060 Uiso 1 1 calc R . .
C73 C 0.9936(2) 1.13138(17) 0.15761(15) 0.0397(6) Uani 1 1 d . . .
H73A H 0.9321 1.1251 0.1246 0.048 Uiso 1 1 calc R C .
C74 C 0.76414(19) 1.04849(14) 0.19231(13) 0.0307(5) Uani 1 1 d . C .
C75 C 0.6966(2) 1.06155(15) 0.24088(14) 0.0362(5) Uani 1 1 d . . .
H75A H 0.6986 1.0476 0.2893 0.043 Uiso 1 1 calc R C .
C76 C 0.6258(2) 1.09675(15) 0.20769(15) 0.0381(5) Uani 1 1 d . C .
H76A H 0.5684 1.1107 0.2284 0.046 Uiso 1 1 calc R . .
C77 C 0.6477(2) 1.10606(15) 0.13966(15) 0.0371(5) Uani 1 1 d . . .
H77A H 0.6088 1.1281 0.1042 0.044 Uiso 1 1 calc R C .
C78 C 0.73220(19) 1.07596(14) 0.12895(14) 0.0330(5) Uani 1 1 d . C .
H78A H 0.7644 1.0751 0.0855 0.040 Uiso 1 1 calc R . .
C79 C 0.60498(19) 0.87942(14) 0.09598(15) 0.0349(5) Uani 1 1 d . . .
C80 C 0.5300(2) 0.91049(16) 0.05884(18) 0.0445(7) Uani 1 1 d . C .
H80A H 0.5288 0.9238 0.0102 0.053 Uiso 1 1 calc R . .
C81 C 0.4584(2) 0.91893(19) 0.1044(2) 0.0555(9) Uani 1 1 d . . .
H81A H 0.3994 0.9411 0.0937 0.067 Uiso 1 1 calc R C .
C82 C 0.4866(2) 0.89349(18) 0.1683(2) 0.0563(9) Uani 1 1 d . C .
H82A H 0.4508 0.8947 0.2101 0.068 Uiso 1 1 calc R . .
C83 C 0.5770(2) 0.86913(16) 0.16418(17) 0.0435(6) Uani 1 1 d . C .
H83A H 0.6144 0.8486 0.2018 0.052 Uiso 1 1 calc R . .
P84 P 0.71706(4) 0.85891(3) 0.06800(3) 0.02790(12) Uani 1 1 d . C .
C85 C 0.75003(19) 0.91661(14) -0.00197(13) 0.0317(5) Uani 1 1 d . . .
C86 C 0.8473(2) 0.97728(16) 0.00672(15) 0.0370(5) Uani 1 1 d . C .
H86A H 0.8965 0.9884 0.0492 0.044 Uiso 1 1 calc R . .
C87 C 0.8723(2) 1.02154(19) -0.04668(17) 0.0462(6) Uani 1 1 d . . .
H87A H 0.9383 1.0633 -0.0405 0.055 Uiso 1 1 calc R C .
C88 C 0.8009(3) 1.0047(2) -0.10912(17) 0.0488(7) Uani 1 1 d . C .
H88A H 0.8181 1.0352 -0.1455 0.059 Uiso 1 1 calc R . .
C89 C 0.7050(3) 0.94390(19) -0.11858(15) 0.0449(6) Uani 1 1 d . . .
H89A H 0.6567 0.9324 -0.1616 0.054 Uiso 1 1 calc R C .
C90 C 0.6792(2) 0.89953(17) -0.06538(14) 0.0387(5) Uani 1 1 d . C .
H90A H 0.6133 0.8575 -0.0721 0.046 Uiso 1 1 calc R . .
C91 C 0.6599(2) 0.75560(14) 0.01917(13) 0.0328(5) Uani 1 1 d . . .
C92 C 0.7132(2) 0.72791(16) -0.02956(14) 0.0381(5) Uani 1 1 d . C .
H92A H 0.7785 0.7627 -0.0370 0.046 Uiso 1 1 calc R . .
C93 C 0.6714(3) 0.64958(18) -0.06757(15) 0.0464(7) Uani 1 1 d . . .
H93A H 0.7086 0.6308 -0.1003 0.056 Uiso 1 1 calc R C .
C94 C 0.5756(3) 0.59929(17) -0.05750(17) 0.0516(8) Uani 1 1 d . C .
H94A H 0.5463 0.5461 -0.0839 0.062 Uiso 1 1 calc R . .
C95 C 0.5222(3) 0.62632(18) -0.0089(2) 0.0531(8) Uani 1 1 d . . .
H95A H 0.4567 0.5914 -0.0019 0.064 Uiso 1 1 calc R C .
C96 C 0.5641(2) 0.70427(16) 0.02964(16) 0.0423(6) Uani 1 1 d . C .
H96A H 0.5274 0.7224 0.0630 0.051 Uiso 1 1 calc R . .
P10 P 0.21840(7) 0.53606(6) 0.17890(4) 0.05057(19) Uani 1 1 d . . .
F11 F 0.1198(3) 0.5410(2) 0.2106(2) 0.1066(12) Uani 1 1 d . . .
F12 F 0.1865(2) 0.44171(15) 0.18136(17) 0.0845(7) Uani 1 1 d . . .
F13 F 0.2893(3) 0.55476(18) 0.25474(12) 0.0938(9) Uani 1 1 d . . .
F14 F 0.25430(19) 0.63181(15) 0.17808(15) 0.0763(6) Uani 1 1 d . . .
F15 F 0.1514(3) 0.5210(2) 0.10318(16) 0.1059(10) Uani 1 1 d . . .
F16 F 0.3183(2) 0.53140(18) 0.14626(16) 0.0866(8) Uani 1 1 d . . .
P20 P 0.36823(6) 1.01165(5) 0.32772(4) 0.04759(18) Uani 1 1 d . . .
F21 F 0.24829(17) 0.99757(16) 0.33346(19) 0.0885(8) Uani 1 1 d . . .
F22 F 0.3491(2) 0.92122(13) 0.34071(13) 0.0757(6) Uani 1 1 d . . .
F23 F 0.4033(2) 1.0441(2) 0.40863(14) 0.0976(10) Uani 1 1 d . . .
F24 F 0.3798(2) 1.09757(15) 0.3074(2) 0.1100(12) Uani 1 1 d . . .
F25 F 0.33360(19) 0.97185(16) 0.24453(12) 0.0768(7) Uani 1 1 d . . .
F26 F 0.48608(16) 1.02352(17) 0.32010(12) 0.0758(7) Uani 1 1 d . . .
C100 C 0.4870(10) 0.6934(11) 0.2406(10) 0.064(3) Uiso 0.350(4) 1 d PDU D 1
H10A H 0.4664 0.7027 0.1924 0.077 Uiso 0.350(4) 1 calc PR D 1
H10B H 0.4431 0.6384 0.2450 0.077 Uiso 0.350(4) 1 calc PR D 1
Cl1 Cl 0.6228(2) 0.70167(17) 0.2559(2) 0.0521(7) Uiso 0.350(4) 1 d PDU D 1
Cl2 Cl 0.4667(4) 0.7663(3) 0.3032(2) 0.0776(11) Uiso 0.350(4) 1 d PDU D 1
C101 C 0.4975(12) 0.6967(13) 0.2505(11) 0.072(4) Uiso 0.321(4) 1 d PDU E 2
H10C H 0.4507 0.6950 0.2062 0.086 Uiso 0.321(4) 1 calc PR E 2
H10D H 0.4649 0.6470 0.2692 0.086 Uiso 0.321(4) 1 calc PR E 2
Cl3 Cl 0.6211(3) 0.6937(2) 0.2291(3) 0.0636(9) Uiso 0.321(4) 1 d PDU E 2
Cl4 Cl 0.4998(5) 0.7788(3) 0.3103(3) 0.0884(14) Uiso 0.321(4) 1 d PDU E 2
C102 C 0.4904(12) 0.8626(10) 0.4240(10) 0.045(4) Uiso 0.138(3) 1 d PDU F 3
H10E H 0.4515 0.9011 0.4165 0.054 Uiso 0.138(3) 1 calc PR F 3
H10F H 0.4993 0.8586 0.4746 0.054 Uiso 0.138(3) 1 calc PR F 3
Cl5 Cl 0.6136(7) 0.8988(6) 0.4004(6) 0.082(2) Uiso 0.138(3) 1 d PDU F 3
Cl6 Cl 0.4170(6) 0.7673(5) 0.3743(5) 0.076(2) Uiso 0.138(3) 1 d PDU F 3
C103 C 0.5407(16) 0.6786(12) 0.2321(12) 0.039(4) Uiso 0.100(3) 1 d PDU G 4
H10G H 0.4863 0.6664 0.2623 0.047 Uiso 0.100(3) 1 calc PR G 4
H10H H 0.5298 0.7213 0.2061 0.047 Uiso 0.100(3) 1 calc PR G 4
Cl7 Cl 0.5215(8) 0.5968(6) 0.1745(6) 0.073(3) Uiso 0.100(3) 1 d PDU G 4
Cl8 Cl 0.6586(11) 0.7153(8) 0.2836(8) 0.093(3) Uiso 0.100(3) 1 d PDU G 4
C104 C 0.463(2) 0.799(2) 0.3465(13) 0.068(5) Uiso 0.092(3) 1 d PDU H 5
H10I H 0.4157 0.8175 0.3147 0.081 Uiso 0.092(3) 1 calc PR H 5
H10J H 0.4741 0.7516 0.3193 0.081 Uiso 0.092(3) 1 calc PR H 5
Cl9 Cl 0.4011(8) 0.7673(6) 0.4150(6) 0.066(3) Uiso 0.092(3) 1 d PDU H 5
Cl10 Cl 0.5854(11) 0.8764(9) 0.3718(9) 0.083(3) Uiso 0.092(3) 1 d PDU H 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
P48 Ni1 P25 100.76(3) . . ?
P48 Ni1 S1 92.94(3) . . ?
P25 Ni1 S1 166.29(3) . . ?
P48 Ni1 S3 170.59(3) . . ?
P25 Ni1 S3 87.94(2) . . ?
S1 Ni1 S3 78.41(2) . . ?
P84 Ni2 S10 92.06(2) . . ?
P84 Ni2 P61 101.05(3) . . ?
S10 Ni2 P61 166.89(3) . . ?
P84 Ni2 S9 170.11(3) . . ?
S10 Ni2 S9 78.27(2) . . ?
P61 Ni2 S9 88.63(2) . . ?
C43 Fe1 C38 108.55(10) . . ?
C43 Fe1 C44 41.76(11) . . ?
C38 Fe1 C44 136.11(12) . . ?
C43 Fe1 C42 109.44(12) . . ?
C38 Fe1 C42 41.48(10) . . ?
C44 Fe1 C42 108.28(13) . . ?
C43 Fe1 C47 41.57(12) . . ?
C38 Fe1 C47 111.81(11) . . ?
C44 Fe1 C47 69.40(12) . . ?
C42 Fe1 C47 140.28(11) . . ?
C43 Fe1 C39 137.43(10) . . ?
C38 Fe1 C39 41.29(10) . . ?
C44 Fe1 C39 177.34(12) . . ?
C42 Fe1 C39 69.32(11) . . ?
C47 Fe1 C39 111.61(12) . . ?
C43 Fe1 C45 69.10(12) . . ?
C38 Fe1 C45 176.64(13) . . ?
C44 Fe1 C45 40.56(14) . . ?
C42 Fe1 C45 136.45(13) . . ?
C47 Fe1 C45 68.21(12) . . ?
C39 Fe1 C45 142.03(13) . . ?
C43 Fe1 C41 139.19(13) . . ?
C38 Fe1 C41 68.97(10) . . ?
C44 Fe1 C41 110.68(13) . . ?
C42 Fe1 C41 40.84(11) . . ?
C47 Fe1 C41 178.87(12) . . ?
C39 Fe1 C41 68.37(13) . . ?
C45 Fe1 C41 111.07(13) . . ?
C43 Fe1 C40 177.07(11) . . ?
C38 Fe1 C40 68.56(10) . . ?
C44 Fe1 C40 140.08(12) . . ?
C42 Fe1 C40 68.15(12) . . ?
C47 Fe1 C40 139.44(14) . . ?
C39 Fe1 C40 40.57(12) . . ?
C45 Fe1 C40 113.76(12) . . ?
C41 Fe1 C40 39.86(15) . . ?
C43 Fe1 C46 69.21(12) . . ?
C38 Fe1 C46 141.96(12) . . ?
C44 Fe1 C46 68.42(14) . . ?
C42 Fe1 C46 176.40(13) . . ?
C47 Fe1 C46 40.63(12) . . ?
C39 Fe1 C46 114.01(13) . . ?
C45 Fe1 C46 40.04(15) . . ?
C41 Fe1 C46 138.27(12) . . ?
C40 Fe1 C46 113.30(13) . . ?
C79 Fe2 C78 110.10(11) . . ?
C79 Fe2 C74 108.45(10) . . ?
C78 Fe2 C74 41.73(10) . . ?
C79 Fe2 C83 41.78(12) . . ?
C78 Fe2 C83 139.61(11) . . ?
C74 Fe2 C83 109.94(12) . . ?
C79 Fe2 C80 41.85(11) . . ?
C78 Fe2 C80 109.99(12) . . ?
C74 Fe2 C80 137.36(11) . . ?
C83 Fe2 C80 69.81(13) . . ?
C79 Fe2 C75 137.14(11) . . ?
C78 Fe2 C75 69.51(10) . . ?
C74 Fe2 C75 41.56(10) . . ?
C83 Fe2 C75 109.81(12) . . ?
C80 Fe2 C75 178.80(11) . . ?
C79 Fe2 C77 140.41(12) . . ?
C78 Fe2 C77 40.97(10) . . ?
C74 Fe2 C77 69.14(10) . . ?
C83 Fe2 C77 177.70(12) . . ?
C80 Fe2 C77 112.35(12) . . ?
C75 Fe2 C77 68.05(11) . . ?
C79 Fe2 C81 69.11(11) . . ?
C78 Fe2 C81 138.46(14) . . ?
C74 Fe2 C81 177.55(11) . . ?
C83 Fe2 C81 68.45(14) . . ?
C80 Fe2 C81 40.60(13) . . ?
C75 Fe2 C81 140.45(13) . . ?
C77 Fe2 C81 112.54(13) . . ?
C79 Fe2 C82 69.09(11) . . ?
C78 Fe2 C82 178.42(14) . . ?
C74 Fe2 C82 139.69(14) . . ?
C83 Fe2 C82 40.59(13) . . ?
C80 Fe2 C82 68.48(15) . . ?
C75 Fe2 C82 112.03(14) . . ?
C77 Fe2 C82 138.93(12) . . ?
C81 Fe2 C82 40.08(17) . . ?
C79 Fe2 C76 177.32(11) . . ?
C78 Fe2 C76 68.64(10) . . ?
C74 Fe2 C76 68.99(10) . . ?
C83 Fe2 C76 137.80(12) . . ?
C80 Fe2 C76 140.65(12) . . ?
C75 Fe2 C76 40.35(11) . . ?
C77 Fe2 C76 39.97(12) . . ?
C81 Fe2 C76 113.45(11) . . ?
C82 Fe2 C76 112.23(12) . . ?
C2 S1 Ni1 85.27(8) . . ?
N4 C2 S3 124.75(19) . . ?
N4 C2 S1 126.12(19) . . ?
S3 C2 S1 109.07(13) . . ?
C2 S3 Ni1 85.59(8) . . ?
C2 N4 C5 121.0(2) . . ?
C2 N4 C11 121.3(2) . . ?
C5 N4 C11 117.55(19) . . ?
N4 C5 C6 113.53(19) . . ?
N7 C6 C5 113.30(18) . . ?
C8 N7 C6 120.71(19) . . ?
C8 N7 C18 120.05(18) . . ?
C6 N7 C18 119.04(18) . . ?
N7 C8 S9 125.57(17) . . ?
N7 C8 S10 125.12(17) . . ?
S9 C8 S10 109.31(13) . . ?
C8 S9 Ni2 85.99(8) . . ?
C8 S10 Ni2 86.29(8) . . ?
N4 C11 C12 113.3(2) . . ?
N4 C11 C12' 108.7(4) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 121.6(2) . . ?
C17 C12 C11 118.4(2) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C13' C12' C17' 120.0 . . ?
C13' C12' C11 114.4(12) . . ?
C17' C12' C11 125.6(12) . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C16' C17' C12' 120.0 . . ?
N7 C18 C19 112.10(18) . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 C18 120.3(2) . . ?
C20 C19 C18 122.0(2) . . ?
C19 C20 C21 121.0(3) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 120.2(3) . . ?
C19 C24 C23 121.2(3) . . ?
C38 P25 C26 104.58(11) . . ?
C38 P25 C32 100.47(11) . . ?
C26 P25 C32 106.64(11) . . ?
C38 P25 Ni1 122.47(8) . . ?
C26 P25 Ni1 104.32(8) . . ?
C32 P25 Ni1 116.99(8) . . ?
C31 C26 C27 119.1(2) . . ?
C31 C26 P25 122.7(2) . . ?
C27 C26 P25 117.9(2) . . ?
C28 C27 C26 120.5(3) . . ?
C29 C28 C27 120.2(3) . . ?
C28 C29 C30 119.8(3) . . ?
C29 C30 C31 120.2(3) . . ?
C26 C31 C30 120.2(3) . . ?
C37 C32 C33 118.9(2) . . ?
C37 C32 P25 121.75(19) . . ?
C33 C32 P25 119.37(18) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 120.4(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C37 120.4(3) . . ?
C36 C37 C32 120.2(3) . . ?
C42 C38 C39 108.1(2) . . ?
C42 C38 P25 124.83(19) . . ?
C39 C38 P25 127.1(2) . . ?
C42 C38 Fe1 69.77(15) . . ?
C39 C38 Fe1 70.69(15) . . ?
P25 C38 Fe1 126.05(13) . . ?
C40 C39 C38 106.9(3) . . ?
C40 C39 Fe1 70.21(18) . . ?
C38 C39 Fe1 68.02(15) . . ?
C41 C40 C39 109.3(2) . . ?
C41 C40 Fe1 70.02(18) . . ?
C39 C40 Fe1 69.22(16) . . ?
C40 C41 C42 108.0(3) . . ?
C40 C41 Fe1 70.13(17) . . ?
C42 C41 Fe1 68.31(15) . . ?
C41 C42 C38 107.7(3) . . ?
C41 C42 Fe1 70.84(16) . . ?
C38 C42 Fe1 68.75(14) . . ?
C47 C43 C44 107.0(2) . . ?
C47 C43 P48 123.5(2) . . ?
C44 C43 P48 129.5(2) . . ?
C47 C43 Fe1 70.07(15) . . ?
C44 C43 Fe1 69.61(16) . . ?
P48 C43 Fe1 122.97(14) . . ?
C45 C44 C43 108.0(3) . . ?
C45 C44 Fe1 71.02(18) . . ?
C43 C44 Fe1 68.63(16) . . ?
C46 C45 C44 108.9(3) . . ?
C46 C45 Fe1 70.32(17) . . ?
C44 C45 Fe1 68.42(16) . . ?
C45 C46 C47 108.0(3) . . ?
C45 C46 Fe1 69.64(18) . . ?
C47 C46 Fe1 68.43(16) . . ?
C46 C47 C43 108.2(3) . . ?
C46 C47 Fe1 70.94(16) . . ?
C43 C47 Fe1 68.36(15) . . ?
C43 P48 C55' 110.8(4) . . ?
C43 P48 C49 107.06(12) . . ?
C55' P48 C49 97.2(4) . . ?
C43 P48 C55 101.0(2) . . ?
C49 P48 C55 105.0(2) . . ?
C43 P48 Ni1 116.54(9) . . ?
C55' P48 Ni1 112.3(4) . . ?
C49 P48 Ni1 111.10(10) . . ?
C55 P48 Ni1 115.01(15) . . ?
C50 C49 C54 119.2(3) . . ?
C50 C49 P48 119.9(2) . . ?
C54 C49 P48 120.9(3) . . ?
C51 C50 C49 120.6(3) . . ?
C50 C51 C52 119.8(4) . . ?
C53 C52 C51 120.2(3) . . ?
C52 C53 C54 120.4(3) . . ?
C53 C54 C49 119.8(4) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P48 117.2(2) . . ?
C60 C55 P48 122.8(2) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' P48 123.0(5) . . ?
C60' C55' P48 116.7(5) . . ?
C55' C56' C57' 120.0 . . ?
C58' C57' C56' 120.0 . . ?
C57' C58' C59' 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C74 P61 C62 101.09(19) . . ?
C74 P61 C68 103.93(11) . . ?
C62 P61 C68 108.5(2) . . ?
C74 P61 C62' 106.3(4) . . ?
C68 P61 C62' 98.8(4) . . ?
C74 P61 Ni2 123.62(8) . . ?
C62 P61 Ni2 106.59(14) . . ?
C68 P61 Ni2 111.97(8) . . ?
C62' P61 Ni2 109.3(4) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 P61 119.1(2) . . ?
C67 C62 P61 120.9(2) . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C62 120.0 . . ?
C63' C62' C67' 120.0 . . ?
C63' C62' P61 118.3(6) . . ?
C67' C62' P61 121.7(6) . . ?
C64' C63' C62' 120.0 . . ?
C63' C64' C65' 120.0 . . ?
C64' C65' C66' 120.0 . . ?
C67' C66' C65' 120.0 . . ?
C66' C67' C62' 120.0 . . ?
C69 C68 C73 118.1(3) . . ?
C69 C68 P61 121.4(2) . . ?
C73 C68 P61 120.48(19) . . ?
C68 C69 C70 120.0(3) . . ?
C71 C70 C69 120.8(3) . . ?
C70 C71 C72 120.0(3) . . ?
C71 C72 C73 120.0(3) . . ?
C72 C73 C68 121.1(3) . . ?
C78 C74 C75 107.0(2) . . ?
C78 C74 P61 128.36(19) . . ?
C75 C74 P61 124.58(19) . . ?
C78 C74 Fe2 68.99(13) . . ?
C75 C74 Fe2 70.10(14) . . ?
P61 C74 Fe2 123.39(12) . . ?
C76 C75 C74 108.1(2) . . ?
C76 C75 Fe2 70.78(15) . . ?
C74 C75 Fe2 68.34(14) . . ?
C77 C76 C75 108.4(2) . . ?
C77 C76 Fe2 69.52(14) . . ?
C75 C76 Fe2 68.88(14) . . ?
C76 C77 C78 108.7(2) . . ?
C76 C77 Fe2 70.51(15) . . ?
C78 C77 Fe2 68.03(14) . . ?
C77 C78 C74 107.8(2) . . ?
C77 C78 Fe2 71.00(14) . . ?
C74 C78 Fe2 69.28(14) . . ?
C83 C79 C80 107.5(2) . . ?
C83 C79 P84 123.5(2) . . ?
C80 C79 P84 128.9(2) . . ?
C83 C79 Fe2 69.97(15) . . ?
C80 C79 Fe2 70.07(15) . . ?
P84 C79 Fe2 123.71(13) . . ?
C81 C80 C79 107.3(3) . . ?
C81 C80 Fe2 70.62(18) . . ?
C79 C80 Fe2 68.08(15) . . ?
C82 C81 C80 109.0(3) . . ?
C82 C81 Fe2 70.19(18) . . ?
C80 C81 Fe2 68.77(15) . . ?
C81 C82 C83 108.5(3) . . ?
C81 C82 Fe2 69.73(18) . . ?
C83 C82 Fe2 68.41(15) . . ?
C82 C83 C79 107.7(3) . . ?
C82 C83 Fe2 71.00(17) . . ?
C79 C83 Fe2 68.25(15) . . ?
C79 P84 C85 106.67(12) . . ?
C79 P84 C91 102.91(11) . . ?
C85 P84 C91 101.81(11) . . ?
C79 P84 Ni2 116.30(9) . . ?
C85 P84 Ni2 111.27(8) . . ?
C91 P84 Ni2 116.41(8) . . ?
C86 C85 C90 119.5(2) . . ?
C86 C85 P84 120.08(19) . . ?
C90 C85 P84 120.4(2) . . ?
C87 C86 C85 120.1(3) . . ?
C86 C87 C88 120.0(3) . . ?
C89 C88 C87 120.4(3) . . ?
C88 C89 C90 120.1(3) . . ?
C89 C90 C85 120.1(3) . . ?
C92 C91 C96 119.4(2) . . ?
C92 C91 P84 119.4(2) . . ?
C96 C91 P84 121.3(2) . . ?
C91 C92 C93 120.6(3) . . ?
C94 C93 C92 119.7(3) . . ?
C93 C94 C95 120.0(3) . . ?
C94 C95 C96 120.4(3) . . ?
C95 C96 C91 119.9(3) . . ?
F11 P10 F15 88.9(2) . . ?
F11 P10 F16 179.56(18) . . ?
F15 P10 F16 90.71(18) . . ?
F11 P10 F13 92.2(2) . . ?
F15 P10 F13 177.6(2) . . ?
F16 P10 F13 88.19(17) . . ?
F11 P10 F12 90.90(16) . . ?
F15 P10 F12 92.37(18) . . ?
F16 P10 F12 89.37(15) . . ?
F13 P10 F12 89.79(15) . . ?
F11 P10 F14 90.09(15) . . ?
F15 P10 F14 89.28(17) . . ?
F16 P10 F14 89.66(15) . . ?
F13 P10 F14 88.54(15) . . ?
F12 P10 F14 178.09(14) . . ?
F23 P20 F26 90.33(14) . . ?
F23 P20 F24 94.5(2) . . ?
F26 P20 F24 90.00(16) . . ?
F23 P20 F21 91.17(17) . . ?
F26 P20 F21 178.29(17) . . ?
F24 P20 F21 90.70(16) . . ?
F23 P20 F22 90.93(17) . . ?
F26 P20 F22 91.90(15) . . ?
F24 P20 F22 174.27(18) . . ?
F21 P20 F22 87.27(15) . . ?
F23 P20 F25 175.80(19) . . ?
F26 P20 F25 88.33(13) . . ?
F24 P20 F25 89.51(18) . . ?
F21 P20 F25 90.11(16) . . ?
F22 P20 F25 85.14(13) . . ?
Cl2 C100 Cl1 108.7(7) . . ?
Cl4 C101 Cl3 117.2(9) . . ?
Cl5 C102 Cl6 111.1(10) . . ?
Cl7 C103 Cl8 115.7(13) . . ?
Cl9 C104 Cl10 115.0(14) . . ?
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 P48 2.2070(7) . ?
Ni1 P25 2.2119(7) . ?
Ni1 S1 2.2143(7) . ?
Ni1 S3 2.2162(7) . ?
Ni2 P84 2.2007(7) . ?
Ni2 S10 2.2100(7) . ?
Ni2 P61 2.2213(7) . ?
Ni2 S9 2.2230(7) . ?
Fe1 C43 2.014(3) . ?
Fe1 C38 2.016(2) . ?
Fe1 C44 2.027(3) . ?
Fe1 C42 2.030(3) . ?
Fe1 C47 2.037(3) . ?
Fe1 C39 2.052(3) . ?
Fe1 C45 2.062(3) . ?
Fe1 C41 2.064(3) . ?
Fe1 C40 2.065(3) . ?
Fe1 C46 2.070(3) . ?
Fe2 C79 2.012(2) . ?
Fe2 C78 2.018(2) . ?
Fe2 C74 2.022(2) . ?
Fe2 C83 2.035(3) . ?
Fe2 C80 2.038(3) . ?
Fe2 C75 2.046(3) . ?
Fe2 C77 2.058(2) . ?
Fe2 C81 2.063(3) . ?
Fe2 C82 2.069(3) . ?
Fe2 C76 2.071(2) . ?
S1 C2 1.727(3) . ?
C2 N4 1.316(3) . ?
C2 S3 1.711(2) . ?
N4 C5 1.468(3) . ?
N4 C11 1.479(3) . ?
C5 C6 1.527(3) . ?
C6 N7 1.475(3) . ?
N7 C8 1.314(3) . ?
N7 C18 1.481(3) . ?
C8 S9 1.713(2) . ?
C8 S10 1.718(2) . ?
C11 C12 1.510(3) . ?
C11 C12' 1.594(11) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C12' C13' 1.3900 . ?
C12' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C18 C19 1.506(3) . ?
C19 C24 1.377(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.387(5) . ?
C21 C22 1.369(6) . ?
C22 C23 1.353(5) . ?
C23 C24 1.390(5) . ?
P25 C38 1.803(2) . ?
P25 C26 1.820(2) . ?
P25 C32 1.829(3) . ?
C26 C31 1.379(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.386(4) . ?
C28 C29 1.369(5) . ?
C29 C30 1.385(5) . ?
C30 C31 1.389(5) . ?
C32 C37 1.392(4) . ?
C32 C33 1.401(3) . ?
C33 C34 1.379(4) . ?
C34 C35 1.384(4) . ?
C35 C36 1.383(5) . ?
C36 C37 1.387(4) . ?
C38 C42 1.433(4) . ?
C38 C39 1.435(4) . ?
C39 C40 1.428(4) . ?
C40 C41 1.407(5) . ?
C41 C42 1.429(4) . ?
C43 C47 1.438(4) . ?
C43 C44 1.441(4) . ?
C43 P48 1.800(3) . ?
C44 C45 1.417(5) . ?
C45 C46 1.415(5) . ?
C46 C47 1.426(4) . ?
P48 C55' 1.802(7) . ?
P48 C49 1.816(3) . ?
P48 C55 1.864(3) . ?
C49 C50 1.389(5) . ?
C49 C54 1.405(4) . ?
C50 C51 1.384(5) . ?
C51 C52 1.386(6) . ?
C52 C53 1.380(7) . ?
C53 C54 1.382(5) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C57' C58' 1.3900 . ?
C58' C59' 1.3900 . ?
C59' C60' 1.3900 . ?
P61 C74 1.814(2) . ?
P61 C62 1.822(2) . ?
P61 C68 1.839(3) . ?
P61 C62' 1.846(7) . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C62' C63' 1.3900 . ?
C62' C67' 1.3900 . ?
C63' C64' 1.3900 . ?
C64' C65' 1.3900 . ?
C65' C66' 1.3900 . ?
C66' C67' 1.3900 . ?
C68 C69 1.396(4) . ?
C68 C73 1.397(4) . ?
C69 C70 1.401(5) . ?
C70 C71 1.366(6) . ?
C71 C72 1.377(5) . ?
C72 C73 1.388(4) . ?
C74 C78 1.439(4) . ?
C74 C75 1.443(4) . ?
C75 C76 1.420(4) . ?
C76 C77 1.411(4) . ?
C77 C78 1.427(4) . ?
C79 C83 1.443(4) . ?
C79 C80 1.447(4) . ?
C79 P84 1.797(3) . ?
C80 C81 1.423(5) . ?
C81 C82 1.416(6) . ?
C82 C83 1.424(4) . ?
P84 C85 1.816(3) . ?
P84 C91 1.830(2) . ?
C85 C86 1.394(4) . ?
C85 C90 1.398(4) . ?
C86 C87 1.388(4) . ?
C87 C88 1.388(5) . ?
C88 C89 1.381(5) . ?
C89 C90 1.388(4) . ?
C91 C92 1.391(4) . ?
C91 C96 1.392(4) . ?
C92 C93 1.393(4) . ?
C93 C94 1.382(5) . ?
C94 C95 1.386(5) . ?
C95 C96 1.392(4) . ?
P10 F11 1.562(3) . ?
P10 F15 1.571(3) . ?
P10 F16 1.586(2) . ?
P10 F13 1.589(2) . ?
P10 F12 1.594(3) . ?
P10 F14 1.610(3) . ?
P20 F23 1.565(3) . ?
P20 F26 1.572(2) . ?
P20 F24 1.577(3) . ?
P20 F21 1.586(2) . ?
P20 F22 1.592(2) . ?
P20 F25 1.630(3) . ?
C100 Cl2 1.771(11) . ?
C100 Cl1 1.779(11) . ?
C101 Cl4 1.733(12) . ?
C101 Cl3 1.790(12) . ?
C102 Cl5 1.736(13) . ?
C102 Cl6 1.756(13) . ?
C103 Cl7 1.645(14) . ?
C103 Cl8 1.662(15) . ?
C104 Cl9 1.723(16) . ?
C104 Cl10 1.760(16) . ?
