##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2004-10-19
_journal_date_accepted     2004-11-09
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2005
_journal_volume     61
_journal_issue      1
_journal_page_first     m34
_journal_page_last     m39
_journal_paper_category     FM
_publ_contact_author_name     'Dr. Paul F. Kelly'
_publ_contact_author_address
;Chemistry Department,
Loughborough University,
Leicestershire LE11 3TU,
England
;
_publ_contact_author_email     'P.F.Kelly@lboro.ac.uk'
_publ_contact_author_fax     '+44-1509-223925'
_publ_contact_author_phone     '+44-1509-222578'
_publ_section_title
;
The effect of hydrogen-bonding anions on the structure of metal--sulfimide
complexes
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Dale, Sophie H.'
;?
;
;Chemistry Department,
Loughborough University,
Leicestershire LE11 3TU,
England
;
    'Elsegood, Mark R. J.'
;?
;
;Chemistry Department,
Loughborough University,
Leicestershire LE11 3TU,
England
;
    'Holmes, Kathryn E.'
;?
;
;Chemistry Department,
Loughborough University,
Leicestershire LE11 3TU,
England
;
    'Kelly, Paul F.'
;?
;
;Chemistry Department,
Loughborough University,
Leicestershire LE11 3TU,
England
;
_publ_section_synopsis
;?
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Hexakis(S,S-diphenylsulfimide)cobalt(II) diiodide diphenylsulfimide
acetonitrile disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C72 H66 Co N6 S6 2+, 2I -, C12 H11 N S, 2C2 H3 N'
_chemical_formula_sum     'C88 H83 Co I2 N9 S7'
_chemical_formula_iupac     '[Co (C12 H11 N S)6] I2, C12 H11 N S, 2C2 H3 N'
_chemical_formula_weight     1803.86
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     13.0776(6)
_cell_length_b     15.1667(7)
_cell_length_c     22.4675(11)
_cell_angle_alpha     73.557(2)
_cell_angle_beta     87.490(2)
_cell_angle_gamma     78.807(2)
_cell_volume     4192.5(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     49288
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     28.53
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     pink
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.429
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1838
_exptl_absorpt_coefficient_mu     1.166
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.818
_exptl_absorpt_correction_T_max     0.933
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method     'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     49288
_diffrn_reflns_av_R_equivalents     0.0274
_diffrn_reflns_av_sigmaI/netI     0.0511
_diffrn_reflns_theta_min     1.84
_diffrn_reflns_theta_max     28.96
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.883
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     30
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 ?
;
_reflns_number_total     19601
_reflns_number_gt     12795
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0614
_refine_ls_R_factor_gt     0.0302
_refine_ls_wR_factor_gt     0.0562
_refine_ls_wR_factor_ref     0.0638
_refine_ls_goodness_of_fit_ref     0.893
_refine_ls_restrained_S_all     0.893
_refine_ls_number_reflns     19601
_refine_ls_number_parameters     987
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens
             'placed geometrically except NH which were refined with restraints'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.64
_refine_diff_density_min     -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL and local programs'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    I1 1.079886(12) 0.551999(11) 0.269873(8) 0.02930(5) Uani d . 1 . . I
    I2 0.423016(13) 0.961543(11) 0.233693(8) 0.03237(5) Uani d . 1 . . I
    Co1 0.75069(2) 0.75509(2) 0.251517(15) 0.01667(6) Uani d . 1 . . Co
    N1 0.78181(15) 0.60466(13) 0.27969(9) 0.0226(5) Uani d . 1 . . N
    H1A 0.8421(18) 0.5796(16) 0.2843(11) 0.027 Uiso d . 1 . . H
    S1 0.70815(4) 0.53517(4) 0.27689(3) 0.02112(13) Uani d . 1 . . S
    C1 0.72663(19) 0.43831(15) 0.34606(11) 0.0237(5) Uani d . 1 . . C
    C2 0.6392(2) 0.41314(17) 0.37786(12) 0.0318(6) Uani d . 1 . . C
    H2 0.5715 0.4454 0.3626 0.038 Uiso calc R 1 . . H
    C3 0.6512(3) 0.34017(19) 0.43241(13) 0.0434(8) Uani d . 1 . . C
    H3 0.5916 0.3213 0.4542 0.052 Uiso calc R 1 . . H
    C4 0.7494(3) 0.29537(19) 0.45481(13) 0.0493(9) Uani d . 1 . . C
    H4 0.7573 0.2464 0.4925 0.059 Uiso calc R 1 . . H
    C5 0.8367(2) 0.32085(19) 0.42301(14) 0.0471(8) Uani d . 1 . . C
    H5 0.9043 0.2890 0.4386 0.057 Uiso calc R 1 . . H
    C6 0.8256(2) 0.39324(17) 0.36818(12) 0.0360(7) Uani d . 1 . . C
    H6 0.8853 0.4115 0.3462 0.043 Uiso calc R 1 . . H
    C7 0.75808(18) 0.46968(15) 0.22271(11) 0.0235(5) Uani d . 1 . . C
    C8 0.7095(2) 0.39883(17) 0.21663(12) 0.0331(6) Uani d . 1 . . C
    H8 0.6510 0.3840 0.2414 0.040 Uiso calc R 1 . . H
    C9 0.7471(2) 0.35030(18) 0.17429(13) 0.0426(7) Uani d . 1 . . C
    H9 0.7139 0.3022 0.1696 0.051 Uiso calc R 1 . . H
    C10 0.8318(2) 0.3710(2) 0.13912(13) 0.0497(8) Uani d . 1 . . C
    H10 0.8578 0.3368 0.1104 0.060 Uiso calc R 1 . . H
    C11 0.8797(3) 0.4420(2) 0.14531(14) 0.0581(10) Uani d . 1 . . C
    H11 0.9389 0.4559 0.1211 0.070 Uiso calc R 1 . . H
    C12 0.8414(2) 0.49274(19) 0.18670(12) 0.0389(7) Uani d . 1 . . C
    H12 0.8726 0.5428 0.1901 0.047 Uiso calc R 1 . . H
    N2 0.87840(15) 0.74117(13) 0.31391(9) 0.0229(5) Uani d . 1 . . N
    H2A 0.9263(18) 0.7007(16) 0.3153(11) 0.027 Uiso d . 1 . . H
    S2 0.87493(5) 0.77682(4) 0.37357(3) 0.02192(13) Uani d . 1 . . S
    C13 0.99514(19) 0.81387(16) 0.38200(11) 0.0261(6) Uani d . 1 . . C
    C14 1.0884(2) 0.77220(18) 0.36223(12) 0.0330(6) Uani d . 1 . . C
    H14 1.0916 0.7206 0.3457 0.040 Uiso calc R 1 . . H
    C15 1.1780(2) 0.8067(2) 0.36685(12) 0.0421(7) Uani d . 1 . . C
    H15 1.2429 0.7788 0.3533 0.051 Uiso calc R 1 . . H
    C16 1.1723(2) 0.8815(2) 0.39105(14) 0.0483(8) Uani d . 1 . . C
    H16 1.2333 0.9058 0.3931 0.058 Uiso calc R 1 . . H
    C17 1.0790(2) 0.9217(2) 0.41236(15) 0.0538(9) Uani d . 1 . . C
    H17 1.0768 0.9713 0.4307 0.065 Uiso calc R 1 . . H
    C18 0.9883(2) 0.88928(18) 0.40696(13) 0.0428(7) Uani d . 1 . . C
    H18 0.9233 0.9178 0.4199 0.051 Uiso calc R 1 . . H
    C19 0.88432(17) 0.67963(16) 0.44313(10) 0.0238(5) Uani d . 1 . . C
    C20 0.89475(19) 0.69319(19) 0.50118(12) 0.0324(6) Uani d . 1 . . C
    H20 0.9030 0.7524 0.5047 0.039 Uiso calc R 1 . . H
    C21 0.89293(19) 0.6187(2) 0.55392(12) 0.0373(7) Uani d . 1 . . C
    H21 0.9007 0.6268 0.5938 0.045 Uiso calc R 1 . . H
    C22 0.87992(19) 0.53324(19) 0.54883(12) 0.0354(7) Uani d . 1 . . C
    H22 0.8798 0.4826 0.5852 0.042 Uiso calc R 1 . . H
    C23 0.86698(18) 0.52049(18) 0.49131(12) 0.0320(6) Uani d . 1 . . C
    H23 0.8565 0.4617 0.4882 0.038 Uiso calc R 1 . . H
    C24 0.86931(17) 0.59430(16) 0.43779(11) 0.0260(6) Uani d . 1 . . C
    H24 0.8607 0.5861 0.3981 0.031 Uiso calc R 1 . . H
    N3 0.86842(15) 0.74313(13) 0.18487(9) 0.0215(5) Uani d . 1 . . N
    H3A 0.9203(18) 0.7038(16) 0.1955(11) 0.026 Uiso d . 1 . . H
    S3 0.88835(4) 0.81500(4) 0.12140(3) 0.01893(12) Uani d . 1 . . S
    C25 1.00688(17) 0.85737(15) 0.12659(11) 0.0200(5) Uani d . 1 . . C
    C26 1.04848(18) 0.90879(16) 0.07313(11) 0.0270(6) Uani d . 1 . . C
    H26 1.0206 0.9150 0.0335 0.032 Uiso calc R 1 . . H
    C27 1.13159(19) 0.95100(17) 0.07843(12) 0.0326(6) Uani d . 1 . . C
    H27 1.1604 0.9871 0.0423 0.039 Uiso calc R 1 . . H
    C28 1.1724(2) 0.94060(17) 0.13626(12) 0.0334(6) Uani d . 1 . . C
    H28 1.2289 0.9700 0.1397 0.040 Uiso calc R 1 . . H
    C29 1.13133(19) 0.88746(17) 0.18927(12) 0.0325(6) Uani d . 1 . . C
    H29 1.1607 0.8793 0.2288 0.039 Uiso calc R 1 . . H
    C30 1.04717(18) 0.84607(16) 0.18456(11) 0.0246(5) Uani d . 1 . . C
    H30 1.0179 0.8106 0.2207 0.030 Uiso calc R 1 . . H
    C31 0.92745(17) 0.75186(15) 0.06516(10) 0.0191(5) Uani d . 1 . . C
    C32 1.00546(19) 0.67280(16) 0.07798(11) 0.0273(6) Uani d . 1 . . C
    H32 1.0462 0.6555 0.1149 0.033 Uiso calc R 1 . . H
    C33 1.0236(2) 0.61903(17) 0.03649(12) 0.0347(6) Uani d . 1 . . C
    H33 1.0771 0.5648 0.0448 0.042 Uiso calc R 1 . . H
    C34 0.9634(2) 0.64490(19) -0.01712(13) 0.0397(7) Uani d . 1 . . C
    H34 0.9748 0.6074 -0.0451 0.048 Uiso calc R 1 . . H
    C35 0.8875(2) 0.7240(2) -0.03013(12) 0.0388(7) Uani d . 1 . . C
    H35 0.8480 0.7419 -0.0675 0.047 Uiso calc R 1 . . H
    C36 0.86814(18) 0.77841(17) 0.01113(11) 0.0279(6) Uani d . 1 . . C
    H36 0.8150 0.8330 0.0024 0.034 Uiso calc R 1 . . H
    N4 0.63392(15) 0.76931(13) 0.31970(9) 0.0214(5) Uani d . 1 . . N
    H4A 0.5841(18) 0.8095(15) 0.3082(11) 0.026 Uiso d . 1 . . H
    S4 0.61435(4) 0.69340(4) 0.38111(3) 0.01968(13) Uani d . 1 . . S
    C37 0.57007(17) 0.75098(16) 0.43989(10) 0.0212(5) Uani d . 1 . . C
    C38 0.49092(19) 0.82937(16) 0.42818(11) 0.0281(6) Uani d . 1 . . C
    H38 0.4545 0.8513 0.3895 0.034 Uiso calc R 1 . . H
    C39 0.4657(2) 0.87521(18) 0.47369(12) 0.0361(7) Uani d . 1 . . C
    H39 0.4119 0.9292 0.4662 0.043 Uiso calc R 1 . . H
    C40 0.5186(2) 0.84257(19) 0.52987(13) 0.0365(7) Uani d . 1 . . C
    H40 0.5007 0.8743 0.5608 0.044 Uiso calc R 1 . . H
    C41 0.5967(2) 0.76493(19) 0.54153(12) 0.0356(6) Uani d . 1 . . C
    H41 0.6324 0.7430 0.5804 0.043 Uiso calc R 1 . . H
    C42 0.62361(18) 0.71811(17) 0.49608(11) 0.0270(6) Uani d . 1 . . C
    H42 0.6779 0.6645 0.5036 0.032 Uiso calc R 1 . . H
    C43 0.49848(17) 0.64915(15) 0.37330(11) 0.0204(5) Uani d . 1 . . C
    C44 0.45455(18) 0.59657(16) 0.42579(11) 0.0287(6) Uani d . 1 . . C
    H44 0.4809 0.5888 0.4661 0.034 Uiso calc R 1 . . H
    C45 0.3719(2) 0.55583(18) 0.41821(12) 0.0349(7) Uani d . 1 . . C
    H45 0.3412 0.5199 0.4536 0.042 Uiso calc R 1 . . H
    C46 0.3336(2) 0.56693(18) 0.35967(13) 0.0343(7) Uani d . 1 . . C
    H46 0.2771 0.5383 0.3550 0.041 Uiso calc R 1 . . H
    C47 0.3771(2) 0.61942(18) 0.30795(12) 0.0338(6) Uani d . 1 . . C
    H47 0.3500 0.6273 0.2678 0.041 Uiso calc R 1 . . H
    C48 0.46088(18) 0.66108(16) 0.31431(11) 0.0262(6) Uani d . 1 . . C
    H48 0.4915 0.6969 0.2788 0.031 Uiso calc R 1 . . H
    N5 0.62227(15) 0.76653(13) 0.19181(9) 0.0222(5) Uani d . 1 . . N
    H5A 0.5744(18) 0.8104(15) 0.1887(11) 0.027 Uiso d . 1 . . H
    S5 0.62370(5) 0.72650(4) 0.13421(3) 0.02145(13) Uani d . 1 . . S
    C49 0.61202(17) 0.82117(16) 0.06350(10) 0.0221(5) Uani d . 1 . . C
    C50 0.63294(17) 0.90619(16) 0.06546(11) 0.0242(5) Uani d . 1 . . C
    H50 0.6465 0.9163 0.1040 0.029 Uiso calc R 1 . . H
    C51 0.63394(17) 0.97701(17) 0.01014(12) 0.0286(6) Uani d . 1 . . C
    H51 0.6482 1.0358 0.0109 0.034 Uiso calc R 1 . . H
    C52 0.61411(18) 0.96171(18) -0.04584(12) 0.0329(6) Uani d . 1 . . C
    H52 0.6145 1.0101 -0.0834 0.039 Uiso calc R 1 . . H
    C53 0.59383(19) 0.87621(19) -0.04712(11) 0.0331(6) Uani d . 1 . . C
    H53 0.5809 0.8660 -0.0857 0.040 Uiso calc R 1 . . H
    C54 0.59214(18) 0.80549(18) 0.00727(11) 0.0292(6) Uani d . 1 . . C
    H54 0.5776 0.7469 0.0063 0.035 Uiso calc R 1 . . H
    C55 0.50372(18) 0.68799(16) 0.12955(10) 0.0232(5) Uani d . 1 . . C
    C56 0.4075(2) 0.74582(17) 0.12971(12) 0.0335(6) Uani d . 1 . . C
    H56 0.4036 0.8090 0.1298 0.040 Uiso calc R 1 . . H
    C57 0.3171(2) 0.71067(18) 0.12972(12) 0.0381(7) Uani d . 1 . . C
    H57 0.2509 0.7499 0.1295 0.046 Uiso calc R 1 . . H
    C58 0.3236(2) 0.61823(19) 0.13001(12) 0.0381(7) Uani d . 1 . . C
    H58 0.2617 0.5942 0.1300 0.046 Uiso calc R 1 . . H
    C59 0.4190(2) 0.56132(18) 0.13036(12) 0.0384(7) Uani d . 1 . . C
    H59 0.4229 0.4980 0.1307 0.046 Uiso calc R 1 . . H
    C60 0.5102(2) 0.59588(16) 0.13019(11) 0.0301(6) Uani d . 1 . . C
    H60 0.5762 0.5564 0.1305 0.036 Uiso calc R 1 . . H
    N6 0.72047(15) 0.90467(13) 0.22228(10) 0.0240(5) Uani d . 1 . . N
    H6A 0.6625(18) 0.9324(16) 0.2192(11) 0.029 Uiso d . 1 . . H
    S6 0.79926(4) 0.97018(4) 0.22449(3) 0.02124(13) Uani d . 1 . . S
    C61 0.78343(19) 1.06908(15) 0.15628(11) 0.0237(5) Uani d . 1 . . C
    C62 0.8732(2) 1.09388(17) 0.12667(12) 0.0314(6) Uani d . 1 . . C
    H62 0.9400 1.0623 0.1438 0.038 Uiso calc R 1 . . H
    C63 0.8641(3) 1.16541(19) 0.07173(13) 0.0439(8) Uani d . 1 . . C
    H63 0.9249 1.1834 0.0511 0.053 Uiso calc R 1 . . H
    C64 0.7672(3) 1.21033(19) 0.04711(13) 0.0459(8) Uani d . 1 . . C
    H64 0.7616 1.2590 0.0092 0.055 Uiso calc R 1 . . H
    C65 0.6777(2) 1.18561(18) 0.07681(14) 0.0464(8) Uani d . 1 . . C
    H65 0.6111 1.2173 0.0595 0.056 Uiso calc R 1 . . H
    C66 0.6858(2) 1.11420(17) 0.13200(12) 0.0348(6) Uani d . 1 . . C
    H66 0.6250 1.0966 0.1528 0.042 Uiso calc R 1 . . H
    C67 0.75929(18) 1.02965(15) 0.28354(11) 0.0224(5) Uani d . 1 . . C
    C68 0.79395(18) 1.11072(16) 0.28354(12) 0.0285(6) Uani d . 1 . . C
    H68 0.8317 1.1413 0.2493 0.034 Uiso calc R 1 . . H
    C69 0.77275(19) 1.14633(17) 0.33402(12) 0.0326(6) Uani d . 1 . . C
    H69 0.7951 1.2023 0.3341 0.039 Uiso calc R 1 . . H
    C70 0.71961(19) 1.10139(17) 0.38400(12) 0.0339(6) Uani d . 1 . . C
    H70 0.7074 1.1253 0.4190 0.041 Uiso calc R 1 . . H
    C71 0.68375(19) 1.02120(17) 0.38349(12) 0.0324(6) Uani d . 1 . . C
    H71 0.6460 0.9909 0.4178 0.039 Uiso calc R 1 . . H
    C72 0.70323(18) 0.98539(16) 0.33272(11) 0.0251(5) Uani d . 1 . . C
    H72 0.6782 0.9310 0.3318 0.030 Uiso calc R 1 . . H
    N7 1.18218(18) 0.43774(15) 0.13372(10) 0.0360(6) Uani d . 1 . . N
    H7A 1.159(2) 0.4561(18) 0.1643(12) 0.043 Uiso d . 1 . . H
    S7 1.24063(5) 0.33282(4) 0.15444(3) 0.03109(15) Uani d . 1 . . S
    C73 1.34309(18) 0.31352(16) 0.21095(11) 0.0252(5) Uani d . 1 . . C
    C74 1.42446(19) 0.23800(17) 0.21648(12) 0.0335(6) Uani d . 1 . . C
    H74 1.4264 0.1976 0.1908 0.040 Uiso calc R 1 . . H
    C75 1.50302(19) 0.22194(18) 0.25982(12) 0.0350(6) Uani d . 1 . . C
    H75 1.5589 0.1701 0.2642 0.042 Uiso calc R 1 . . H
    C76 1.49997(19) 0.28109(17) 0.29647(12) 0.0317(6) Uani d . 1 . . C
    H76 1.5538 0.2699 0.3262 0.038 Uiso calc R 1 . . H
    C77 1.41919(19) 0.35669(17) 0.29030(12) 0.0314(6) Uani d . 1 . . C
    H77 1.4178 0.3974 0.3157 0.038 Uiso calc R 1 . . H
    C78 1.34032(19) 0.37348(16) 0.24733(11) 0.0298(6) Uani d . 1 . . C
    H78 1.2848 0.4257 0.2429 0.036 Uiso calc R 1 . . H
    C79 1.16202(19) 0.25806(17) 0.20528(12) 0.0303(6) Uani d . 1 . . C
    C80 1.0892(2) 0.2927(2) 0.24359(16) 0.0558(9) Uani d . 1 . . C
    H80 1.0786 0.3569 0.2426 0.067 Uiso calc R 1 . . H
    C81 1.0322(2) 0.2337(2) 0.28327(18) 0.0701(11) Uani d . 1 . . C
    H81 0.9824 0.2570 0.3099 0.084 Uiso calc R 1 . . H
    C82 1.0477(2) 0.1399(2) 0.28424(17) 0.0585(9) Uani d . 1 . . C
    H82 1.0088 0.0989 0.3116 0.070 Uiso calc R 1 . . H
    C83 1.1193(2) 0.10706(19) 0.24547(15) 0.0498(8) Uani d . 1 . . C
    H83 1.1294 0.0431 0.2460 0.060 Uiso calc R 1 . . H
    C84 1.1766(2) 0.16518(18) 0.20589(13) 0.0419(7) Uani d . 1 . . C
    H84 1.2259 0.1417 0.1791 0.050 Uiso calc R 1 . . H
    N8 0.4789(3) 0.3767(2) 0.04876(15) 0.0751(9) Uani d . 1 . . N
    C85 0.4065(3) 0.4269(2) 0.02585(16) 0.0556(9) Uani d . 1 . . C
    C86 0.3147(3) 0.4907(3) -0.00287(16) 0.0785(11) Uani d . 1 . . C
    H86A 0.2636 0.5000 0.0291 0.118 Uiso calc R 1 . . H
    H86B 0.2847 0.4649 -0.0319 0.118 Uiso calc R 1 . . H
    H86C 0.3331 0.5509 -0.0254 0.118 Uiso calc R 1 . . H
    N9 0.7987(3) 0.9160(2) 0.54372(14) 0.0794(10) Uani d . 1 . . N
    C87 0.7534(3) 0.9005(2) 0.58872(15) 0.0490(8) Uani d . 1 . . C
    C88 0.6967(2) 0.8809(2) 0.64624(13) 0.0542(9) Uani d . 1 . . C
    H88A 0.7266 0.8183 0.6724 0.081 Uiso calc R 1 . . H
    H88B 0.6233 0.8836 0.6373 0.081 Uiso calc R 1 . . H
    H88C 0.7018 0.9276 0.6680 0.081 Uiso calc R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    I1 0.02660(10) 0.03226(10) 0.02702(10) 0.00294(7) -0.00413(7) -0.01013(8)
    I2 0.02974(10) 0.03192(10) 0.03248(11) 0.00410(8) -0.00554(8) -0.01005(8)
    Co1 0.01862(14) 0.01768(15) 0.01479(14) -0.00603(11) 0.00221(11)
                                                                    -0.00485(12)
    N1 0.0209(11) 0.0201(11) 0.0283(12) -0.0066(9) 0.0023(10) -0.0075(9)
    S1 0.0209(3) 0.0193(3) 0.0233(3) -0.0052(2) 0.0029(3) -0.0055(3)
    C1 0.0304(14) 0.0213(12) 0.0233(14) -0.0109(11) 0.0026(11) -0.0088(11)
    C2 0.0398(16) 0.0269(14) 0.0323(16) -0.0123(12) 0.0099(13) -0.0117(12)
    C3 0.066(2) 0.0389(17) 0.0328(17) -0.0277(16) 0.0177(16) -0.0117(14)
    C4 0.096(3) 0.0319(16) 0.0236(16) -0.0290(18) -0.0084(17) -0.0002(13)
    C5 0.058(2) 0.0341(16) 0.046(2) -0.0123(15) -0.0239(16) 0.0012(14)
    C6 0.0372(17) 0.0273(14) 0.0400(17) -0.0111(12) -0.0072(13) 0.0005(13)
    C7 0.0282(14) 0.0219(12) 0.0205(13) -0.0052(10) -0.0022(11) -0.0056(10)
    C8 0.0417(17) 0.0310(14) 0.0314(16) -0.0177(13) 0.0059(13) -0.0099(12)
    C9 0.070(2) 0.0285(15) 0.0372(17) -0.0209(15) -0.0012(16) -0.0133(13)
    C10 0.074(2) 0.0463(18) 0.0426(19) -0.0195(17) 0.0147(17) -0.0305(16)
    C11 0.066(2) 0.074(2) 0.059(2) -0.0370(19) 0.0349(18) -0.0473(19)
    C12 0.0434(17) 0.0468(17) 0.0402(17) -0.0237(14) 0.0146(14) -0.0260(14)
    N2 0.0225(12) 0.0251(11) 0.0211(11) -0.0022(9) -0.0030(9) -0.0075(9)
    S2 0.0225(3) 0.0226(3) 0.0217(3) -0.0033(2) -0.0025(3) -0.0081(3)
    C13 0.0278(14) 0.0261(13) 0.0236(14) -0.0089(11) -0.0054(11) -0.0025(11)
    C14 0.0309(15) 0.0390(15) 0.0312(15) -0.0111(12) -0.0021(12) -0.0100(13)
    C15 0.0295(16) 0.0575(19) 0.0373(17) -0.0148(14) -0.0025(13) -0.0053(15)
    C16 0.0448(19) 0.0415(18) 0.057(2) -0.0233(15) -0.0172(16) 0.0016(16)
    C17 0.057(2) 0.0336(17) 0.075(2) -0.0133(15) -0.0222(18) -0.0156(16)
    C18 0.0399(17) 0.0322(15) 0.061(2) -0.0087(13) -0.0093(15) -0.0175(15)
    C19 0.0181(13) 0.0323(14) 0.0182(13) -0.0043(11) -0.0011(10) -0.0026(11)
    C20 0.0265(14) 0.0455(16) 0.0292(15) -0.0117(12) -0.0018(12) -0.0132(13)
    C21 0.0268(15) 0.0629(19) 0.0211(14) -0.0106(14) -0.0023(11) -0.0080(14)
    C22 0.0216(15) 0.0471(17) 0.0280(16) -0.0043(13) 0.0015(12) 0.0028(13)
    C23 0.0242(15) 0.0322(15) 0.0351(16) -0.0035(12) 0.0048(12) -0.0044(13)
    C24 0.0202(13) 0.0300(14) 0.0250(14) -0.0020(11) 0.0017(11) -0.0053(12)
    N3 0.0192(11) 0.0239(11) 0.0194(11) -0.0039(8) 0.0029(9) -0.0033(9)
    S3 0.0178(3) 0.0213(3) 0.0173(3) -0.0032(2) 0.0011(2) -0.0052(3)
    C25 0.0188(13) 0.0194(12) 0.0237(13) -0.0053(10) 0.0023(10) -0.0085(11)
    C26 0.0281(15) 0.0288(14) 0.0236(14) -0.0089(11) 0.0035(11) -0.0048(11)
    C27 0.0315(16) 0.0314(15) 0.0348(16) -0.0133(12) 0.0082(13) -0.0053(13)
    C28 0.0278(15) 0.0331(15) 0.0452(18) -0.0144(12) 0.0040(13) -0.0153(14)
    C29 0.0332(16) 0.0368(15) 0.0320(16) -0.0085(12) -0.0026(12) -0.0153(13)
    C30 0.0253(14) 0.0261(13) 0.0242(14) -0.0071(11) 0.0035(11) -0.0090(11)
    C31 0.0186(12) 0.0216(12) 0.0181(12) -0.0066(10) 0.0044(10) -0.0060(10)
    C32 0.0304(15) 0.0286(14) 0.0204(14) -0.0019(11) 0.0005(11) -0.0056(11)
    C33 0.0379(16) 0.0258(14) 0.0373(17) 0.0003(12) 0.0106(13) -0.0099(13)
    C34 0.0475(18) 0.0452(17) 0.0368(17) -0.0127(14) 0.0111(14) -0.0268(15)
    C35 0.0374(17) 0.0572(19) 0.0275(15) -0.0092(14) -0.0044(12) -0.0199(14)
    C36 0.0229(14) 0.0365(15) 0.0248(14) -0.0054(11) 0.0008(11) -0.0095(12)
    N4 0.0198(11) 0.0236(11) 0.0194(11) -0.0037(8) 0.0019(9) -0.0041(9)
    S4 0.0180(3) 0.0232(3) 0.0181(3) -0.0046(2) 0.0019(2) -0.0059(3)
    C37 0.0202(13) 0.0280(13) 0.0188(13) -0.0100(10) 0.0050(10) -0.0092(11)
    C38 0.0276(14) 0.0311(14) 0.0241(14) -0.0020(11) 0.0006(11) -0.0076(12)
    C39 0.0358(16) 0.0367(16) 0.0368(17) -0.0024(13) 0.0083(13) -0.0162(13)
    C40 0.0355(16) 0.0486(17) 0.0372(17) -0.0134(14) 0.0108(13) -0.0288(14)
    C41 0.0325(16) 0.0544(18) 0.0246(15) -0.0108(13) -0.0005(12) -0.0170(13)
    C42 0.0221(14) 0.0356(14) 0.0231(14) -0.0049(11) 0.0014(11) -0.0084(12)
    C43 0.0170(12) 0.0216(12) 0.0237(13) -0.0050(10) 0.0035(10) -0.0076(11)
    C44 0.0303(15) 0.0338(14) 0.0245(14) -0.0122(12) 0.0045(12) -0.0083(12)
    C45 0.0333(16) 0.0371(16) 0.0359(17) -0.0179(13) 0.0101(13) -0.0067(13)
    C46 0.0280(15) 0.0373(16) 0.0450(18) -0.0163(12) 0.0041(13) -0.0172(14)
    C47 0.0336(16) 0.0431(16) 0.0291(16) -0.0104(13) -0.0020(12) -0.0147(13)
    C48 0.0256(14) 0.0302(14) 0.0235(14) -0.0085(11) 0.0024(11) -0.0067(11)
    N5 0.0204(11) 0.0247(11) 0.0221(11) -0.0018(8) -0.0007(9) -0.0089(9)
    S5 0.0226(3) 0.0219(3) 0.0204(3) -0.0044(2) -0.0010(3) -0.0066(3)
    C49 0.0176(13) 0.0267(13) 0.0209(13) -0.0035(10) 0.0002(10) -0.0052(11)
    C50 0.0181(13) 0.0297(14) 0.0239(14) -0.0029(11) 0.0028(11) -0.0076(11)
    C51 0.0184(13) 0.0284(14) 0.0359(16) -0.0036(11) 0.0054(12) -0.0054(12)
    C52 0.0204(14) 0.0390(16) 0.0296(16) -0.0032(12) 0.0041(12) 0.0036(13)
    C53 0.0252(14) 0.0531(18) 0.0180(14) -0.0051(13) -0.0005(11) -0.0067(13)
    C54 0.0294(15) 0.0367(15) 0.0236(14) -0.0096(12) 0.0016(11) -0.0099(12)
    C55 0.0288(14) 0.0230(13) 0.0194(13) -0.0092(11) -0.0034(10) -0.0051(11)
    C56 0.0324(16) 0.0256(14) 0.0440(17) -0.0092(12) -0.0033(13) -0.0091(13)
    C57 0.0304(16) 0.0386(16) 0.0457(18) -0.0095(13) -0.0035(13) -0.0096(14)
    C58 0.0387(17) 0.0449(17) 0.0364(17) -0.0252(14) -0.0007(13) -0.0090(14)
    C59 0.0545(19) 0.0299(15) 0.0382(17) -0.0229(14) 0.0042(14) -0.0120(13)
    C60 0.0377(16) 0.0249(13) 0.0288(15) -0.0083(11) 0.0010(12) -0.0076(11)
    N6 0.0246(12) 0.0197(11) 0.0289(12) -0.0051(9) 0.0025(10) -0.0085(9)
    S6 0.0198(3) 0.0189(3) 0.0251(3) -0.0041(2) 0.0027(3) -0.0063(3)
    C61 0.0314(15) 0.0182(12) 0.0227(14) -0.0067(10) 0.0022(11) -0.0066(11)
    C62 0.0361(16) 0.0283(14) 0.0322(16) -0.0106(12) 0.0114(12) -0.0110(12)
    C63 0.065(2) 0.0356(16) 0.0361(18) -0.0232(16) 0.0222(16) -0.0121(14)
    C64 0.084(3) 0.0300(16) 0.0259(17) -0.0235(17) -0.0009(17) -0.0027(13)
    C65 0.061(2) 0.0293(16) 0.0444(19) -0.0052(15) -0.0224(16) -0.0027(14)
    C66 0.0371(16) 0.0284(14) 0.0379(17) -0.0091(12) -0.0032(13) -0.0056(13)
    C67 0.0210(13) 0.0219(12) 0.0244(14) -0.0017(10) -0.0015(10) -0.0079(11)
    C68 0.0270(14) 0.0285(14) 0.0335(15) -0.0089(11) 0.0004(12) -0.0117(12)
    C69 0.0307(15) 0.0288(14) 0.0442(17) -0.0081(12) -0.0025(13) -0.0175(13)
    C70 0.0326(15) 0.0379(15) 0.0345(16) -0.0022(12) -0.0004(12) -0.0185(13)
    C71 0.0329(15) 0.0347(15) 0.0294(15) -0.0060(12) 0.0056(12) -0.0100(12)
    C72 0.0247(13) 0.0241(13) 0.0275(14) -0.0049(10) 0.0009(11) -0.0085(11)
    N7 0.0386(14) 0.0336(13) 0.0306(14) -0.0002(11) -0.0089(11) -0.0038(11)
    S7 0.0334(4) 0.0323(4) 0.0285(4) -0.0039(3) -0.0063(3) -0.0107(3)
    C73 0.0254(13) 0.0244(13) 0.0249(14) -0.0057(10) -0.0014(11) -0.0046(11)
    C74 0.0336(15) 0.0343(15) 0.0369(16) -0.0021(12) -0.0007(13) -0.0197(13)
    C75 0.0251(14) 0.0346(15) 0.0438(17) 0.0003(12) -0.0002(12) -0.0124(13)
    C76 0.0294(15) 0.0354(15) 0.0295(15) -0.0107(12) -0.0051(11) -0.0039(12)
    C77 0.0322(15) 0.0306(14) 0.0350(16) -0.0033(12) -0.0050(12) -0.0157(12)
    C78 0.0298(15) 0.0246(13) 0.0346(16) -0.0013(11) -0.0043(12) -0.0093(12)
    C79 0.0265(14) 0.0265(13) 0.0380(16) -0.0030(11) -0.0094(12) -0.0093(12)
    C80 0.0408(18) 0.0304(16) 0.096(3) -0.0066(14) 0.0196(18) -0.0196(17)
    C81 0.042(2) 0.045(2) 0.118(3) -0.0115(16) 0.036(2) -0.019(2)
    C82 0.0326(18) 0.0409(19) 0.095(3) -0.0139(15) -0.0026(18) -0.0018(18)
    C83 0.057(2) 0.0263(16) 0.067(2) -0.0121(15) -0.0175(18) -0.0094(16)
    C84 0.0497(19) 0.0332(16) 0.0435(18) -0.0023(14) -0.0145(15) -0.0135(14)
    N8 0.081(2) 0.0545(19) 0.092(3) 0.0028(17) -0.001(2) -0.0345(18)
    C85 0.062(2) 0.054(2) 0.056(2) -0.0091(18) 0.0131(19) -0.0273(19)
    C86 0.065(3) 0.096(3) 0.063(3) 0.002(2) 0.007(2) -0.016(2)
    N9 0.101(3) 0.096(2) 0.067(2) -0.062(2) 0.027(2) -0.039(2)
    C87 0.056(2) 0.053(2) 0.047(2) -0.0271(17) -0.0029(17) -0.0185(17)
    C88 0.065(2) 0.071(2) 0.0349(18) -0.0336(19) -0.0016(16) -0.0129(17)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 N1 . 2.1486(19) Y
    Co1 N2 . 2.1679(19) Y
    Co1 N3 . 2.1187(19) Y
    Co1 N4 . 2.1400(19) Y
    Co1 N5 . 2.1454(19) Y
    Co1 N6 . 2.1367(19) Y
    N1 S1 . 1.5746(19) ?
    N1 H1A . 0.80(2) ?
    S1 C1 . 1.798(2) ?
    S1 C7 . 1.805(2) ?
    C1 C2 . 1.381(3) ?
    C1 C6 . 1.382(3) ?
    C2 C3 . 1.390(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.374(4) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.381(4) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.390(3) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C7 C12 . 1.369(3) ?
    C7 C8 . 1.390(3) ?
    C8 C9 . 1.380(3) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.367(4) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.388(4) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.386(3) ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
    N2 S2 . 1.5768(19) ?
    N2 H2A . 0.78(2) ?
    S2 C13 . 1.803(2) ?
    S2 C19 . 1.809(2) ?
    C13 C14 . 1.377(3) ?
    C13 C18 . 1.396(3) ?
    C14 C15 . 1.391(3) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.378(4) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.384(4) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.390(4) ?
    C17 H17 . 0.9500 ?
    C18 H18 . 0.9500 ?
    C19 C24 . 1.384(3) ?
    C19 C20 . 1.393(3) ?
    C20 C21 . 1.390(3) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.376(3) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.382(3) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.396(3) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    N3 S3 . 1.577(2) ?
    N3 H3A . 0.81(2) ?
    S3 C31 . 1.793(2) ?
    S3 C25 . 1.809(2) ?
    C25 C30 . 1.379(3) ?
    C25 C26 . 1.387(3) ?
    C26 C27 . 1.389(3) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.382(3) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.388(3) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.390(3) ?
    C29 H29 . 0.9500 ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.384(3) ?
    C31 C36 . 1.386(3) ?
    C32 C33 . 1.388(3) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.386(4) ?
    C33 H33 . 0.9500 ?
    C34 C35 . 1.369(4) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.391(3) ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
    N4 S4 . 1.574(2) ?
    N4 H4A . 0.80(2) ?
    S4 C37 . 1.798(2) ?
    S4 C43 . 1.806(2) ?
    C37 C42 . 1.385(3) ?
    C37 C38 . 1.387(3) ?
    C38 C39 . 1.386(3) ?
    C38 H38 . 0.9500 ?
    C39 C40 . 1.381(4) ?
    C39 H39 . 0.9500 ?
    C40 C41 . 1.371(3) ?
    C40 H40 . 0.9500 ?
    C41 C42 . 1.397(3) ?
    C41 H41 . 0.9500 ?
    C42 H42 . 0.9500 ?
    C43 C48 . 1.385(3) ?
    C43 C44 . 1.394(3) ?
    C44 C45 . 1.383(3) ?
    C44 H44 . 0.9500 ?
    C45 C46 . 1.382(3) ?
    C45 H45 . 0.9500 ?
    C46 C47 . 1.379(3) ?
    C46 H46 . 0.9500 ?
    C47 C48 . 1.398(3) ?
    C47 H47 . 0.9500 ?
    C48 H48 . 0.9500 ?
    N5 S5 . 1.5754(19) ?
    N5 H5A . 0.81(2) ?
    S5 C55 . 1.794(2) ?
    S5 C49 . 1.804(2) ?
    C49 C50 . 1.382(3) ?
    C49 C54 . 1.394(3) ?
    C50 C51 . 1.395(3) ?
    C50 H50 . 0.9500 ?
    C51 C52 . 1.386(3) ?
    C51 H51 . 0.9500 ?
    C52 C53 . 1.381(3) ?
    C52 H52 . 0.9500 ?
    C53 C54 . 1.382(3) ?
    C53 H53 . 0.9500 ?
    C54 H54 . 0.9500 ?
    C55 C60 . 1.379(3) ?
    C55 C56 . 1.387(3) ?
    C56 C57 . 1.388(3) ?
    C56 H56 . 0.9500 ?
    C57 C58 . 1.386(3) ?
    C57 H57 . 0.9500 ?
    C58 C59 . 1.371(4) ?
    C58 H58 . 0.9500 ?
    C59 C60 . 1.392(3) ?
    C59 H59 . 0.9500 ?
    C60 H60 . 0.9500 ?
    N6 S6 . 1.5750(19) ?
    N6 H6A . 0.79(2) ?
    S6 C61 . 1.802(2) ?
    S6 C67 . 1.811(2) ?
    C61 C66 . 1.380(3) ?
    C61 C62 . 1.387(3) ?
    C62 C63 . 1.385(3) ?
    C62 H62 . 0.9500 ?
    C63 C64 . 1.374(4) ?
    C63 H63 . 0.9500 ?
    C64 C65 . 1.384(4) ?
    C64 H64 . 0.9500 ?
    C65 C66 . 1.389(3) ?
    C65 H65 . 0.9500 ?
    C66 H66 . 0.9500 ?
    C67 C72 . 1.382(3) ?
    C67 C68 . 1.391(3) ?
    C68 C69 . 1.384(3) ?
    C68 H68 . 0.9500 ?
    C69 C70 . 1.375(3) ?
    C69 H69 . 0.9500 ?
    C70 C71 . 1.389(3) ?
    C70 H70 . 0.9500 ?
    C71 C72 . 1.390(3) ?
    C71 H71 . 0.9500 ?
    C72 H72 . 0.9500 ?
    N7 S7 . 1.573(2) ?
    N7 H7A . 0.84(2) ?
    S7 C79 . 1.807(3) ?
    S7 C73 . 1.811(2) ?
    C73 C78 . 1.379(3) ?
    C73 C74 . 1.385(3) ?
    C74 C75 . 1.385(3) ?
    C74 H74 . 0.9500 ?
    C75 C76 . 1.373(3) ?
    C75 H75 . 0.9500 ?
    C76 C77 . 1.379(3) ?
    C76 H76 . 0.9500 ?
    C77 C78 . 1.381(3) ?
    C77 H77 . 0.9500 ?
    C78 H78 . 0.9500 ?
    C79 C84 . 1.381(3) ?
    C79 C80 . 1.383(4) ?
    C80 C81 . 1.379(4) ?
    C80 H80 . 0.9500 ?
    C81 C82 . 1.391(4) ?
    C81 H81 . 0.9500 ?
    C82 C83 . 1.370(4) ?
    C82 H82 . 0.9500 ?
    C83 C84 . 1.372(4) ?
    C83 H83 . 0.9500 ?
    C84 H84 . 0.9500 ?
    N8 C85 . 1.133(4) ?
    C85 C86 . 1.435(4) ?
    C86 H86A . 0.9800 ?
    C86 H86B . 0.9800 ?
    C86 H86C . 0.9800 ?
    N9 C87 . 1.138(4) ?
    C87 C88 . 1.447(4) ?
    C88 H88A . 0.9800 ?
    C88 H88B . 0.9800 ?
    C88 H88C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Co1 N2 . . 84.82(7) Y
    N1 Co1 N3 . . 85.63(7) Y
    N1 Co1 N4 . . 95.19(7) Y
    N1 Co1 N5 . . 94.28(7) Y
    N1 Co1 N6 . . 179.23(8) Y
    N2 Co1 N3 . . 85.11(7) Y
    N2 Co1 N4 . . 93.75(7) Y
    N2 Co1 N5 . . 178.44(8) Y
    N2 Co1 N6 . . 95.46(7) Y
    N3 Co1 N4 . . 178.54(8) Y
    N3 Co1 N5 . . 96.10(7) Y
    N3 Co1 N6 . . 93.68(7) Y
    N4 Co1 N5 . . 85.06(7) Y
    N4 Co1 N6 . . 85.50(7) Y
    N5 Co1 N6 . . 85.45(7) Y
    S1 N1 Co1 . . 129.24(11) ?
    S1 N1 H1A . . 112.6(16) ?
    Co1 N1 H1A . . 116.3(17) ?
    N1 S1 C1 . . 109.37(11) ?
    N1 S1 C7 . . 110.10(11) ?
    C1 S1 C7 . . 97.20(10) ?
    C2 C1 C6 . . 121.1(2) ?
    C2 C1 S1 . . 118.0(2) ?
    C6 C1 S1 . . 120.84(19) ?
    C1 C2 C3 . . 119.3(3) ?
    C1 C2 H2 . . 120.4 ?
    C3 C2 H2 . . 120.4 ?
    C4 C3 C2 . . 119.9(3) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C3 C4 C5 . . 120.6(3) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    C4 C5 C6 . . 119.9(3) ?
    C4 C5 H5 . . 120.1 ?
    C6 C5 H5 . . 120.1 ?
    C1 C6 C5 . . 119.2(3) ?
    C1 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    C12 C7 C8 . . 121.0(2) ?
    C12 C7 S1 . . 119.28(18) ?
    C8 C7 S1 . . 119.70(19) ?
    C9 C8 C7 . . 119.3(2) ?
    C9 C8 H8 . . 120.4 ?
    C7 C8 H8 . . 120.4 ?
    C10 C9 C8 . . 120.4(2) ?
    C10 C9 H9 . . 119.8 ?
    C8 C9 H9 . . 119.8 ?
    C9 C10 C11 . . 120.0(3) ?
    C9 C10 H10 . . 120.0 ?
    C11 C10 H10 . . 120.0 ?
    C12 C11 C10 . . 120.3(3) ?
    C12 C11 H11 . . 119.9 ?
    C10 C11 H11 . . 119.9 ?
    C7 C12 C11 . . 119.0(2) ?
    C7 C12 H12 . . 120.5 ?
    C11 C12 H12 . . 120.5 ?
    S2 N2 Co1 . . 127.82(11) ?
    S2 N2 H2A . . 110.9(18) ?
    Co1 N2 H2A . . 117.8(18) ?
    N2 S2 C13 . . 110.17(11) ?
    N2 S2 C19 . . 110.56(11) ?
    C13 S2 C19 . . 98.77(11) ?
    C14 C13 C18 . . 121.7(2) ?
    C14 C13 S2 . . 121.39(18) ?
    C18 C13 S2 . . 116.8(2) ?
    C13 C14 C15 . . 119.0(2) ?
    C13 C14 H14 . . 120.5 ?
    C15 C14 H14 . . 120.5 ?
    C16 C15 C14 . . 119.9(3) ?
    C16 C15 H15 . . 120.1 ?
    C14 C15 H15 . . 120.1 ?
    C15 C16 C17 . . 121.0(3) ?
    C15 C16 H16 . . 119.5 ?
    C17 C16 H16 . . 119.5 ?
    C16 C17 C18 . . 119.9(3) ?
    C16 C17 H17 . . 120.0 ?
    C18 C17 H17 . . 120.0 ?
    C17 C18 C13 . . 118.5(3) ?
    C17 C18 H18 . . 120.8 ?
    C13 C18 H18 . . 120.8 ?
    C24 C19 C20 . . 120.8(2) ?
    C24 C19 S2 . . 118.24(18) ?
    C20 C19 S2 . . 120.55(19) ?
    C21 C20 C19 . . 118.9(2) ?
    C21 C20 H20 . . 120.5 ?
    C19 C20 H20 . . 120.5 ?
    C22 C21 C20 . . 120.5(2) ?
    C22 C21 H21 . . 119.8 ?
    C20 C21 H21 . . 119.8 ?
    C21 C22 C23 . . 120.6(3) ?
    C21 C22 H22 . . 119.7 ?
    C23 C22 H22 . . 119.7 ?
    C22 C23 C24 . . 119.8(2) ?
    C22 C23 H23 . . 120.1 ?
    C24 C23 H23 . . 120.1 ?
    C19 C24 C23 . . 119.4(2) ?
    C19 C24 H24 . . 120.3 ?
    C23 C24 H24 . . 120.3 ?
    S3 N3 Co1 . . 130.12(11) ?
    S3 N3 H3A . . 109.6(17) ?
    Co1 N3 H3A . . 118.1(17) ?
    N3 S3 C31 . . 108.59(10) ?
    N3 S3 C25 . . 110.07(11) ?
    C31 S3 C25 . . 99.57(10) ?
    C30 C25 C26 . . 121.5(2) ?
    C30 C25 S3 . . 118.62(18) ?
    C26 C25 S3 . . 119.48(17) ?
    C25 C26 C27 . . 119.0(2) ?
    C25 C26 H26 . . 120.5 ?
    C27 C26 H26 . . 120.5 ?
    C28 C27 C26 . . 120.1(2) ?
    C28 C27 H27 . . 120.0 ?
    C26 C27 H27 . . 120.0 ?
    C27 C28 C29 . . 120.3(2) ?
    C27 C28 H28 . . 119.8 ?
    C29 C28 H28 . . 119.8 ?
    C28 C29 C30 . . 120.1(2) ?
    C28 C29 H29 . . 120.0 ?
    C30 C29 H29 . . 120.0 ?
    C25 C30 C29 . . 119.0(2) ?
    C25 C30 H30 . . 120.5 ?
    C29 C30 H30 . . 120.5 ?
    C32 C31 C36 . . 120.8(2) ?
    C32 C31 S3 . . 121.54(18) ?
    C36 C31 S3 . . 117.22(17) ?
    C31 C32 C33 . . 119.5(2) ?
    C31 C32 H32 . . 120.2 ?
    C33 C32 H32 . . 120.2 ?
    C34 C33 C32 . . 119.7(2) ?
    C34 C33 H33 . . 120.2 ?
    C32 C33 H33 . . 120.2 ?
    C35 C34 C33 . . 120.6(2) ?
    C35 C34 H34 . . 119.7 ?
    C33 C34 H34 . . 119.7 ?
    C34 C35 C36 . . 120.4(2) ?
    C34 C35 H35 . . 119.8 ?
    C36 C35 H35 . . 119.8 ?
    C31 C36 C35 . . 119.0(2) ?
    C31 C36 H36 . . 120.5 ?
    C35 C36 H36 . . 120.5 ?
    S4 N4 Co1 . . 127.74(11) ?
    S4 N4 H4A . . 113.0(18) ?
    Co1 N4 H4A . . 115.9(18) ?
    N4 S4 C37 . . 108.79(10) ?
    N4 S4 C43 . . 110.51(11) ?
    C37 S4 C43 . . 98.84(10) ?
    C42 C37 C38 . . 121.1(2) ?
    C42 C37 S4 . . 117.14(18) ?
    C38 C37 S4 . . 121.64(18) ?
    C39 C38 C37 . . 119.0(2) ?
    C39 C38 H38 . . 120.5 ?
    C37 C38 H38 . . 120.5 ?
    C40 C39 C38 . . 120.2(2) ?
    C40 C39 H39 . . 119.9 ?
    C38 C39 H39 . . 119.9 ?
    C41 C40 C39 . . 120.8(2) ?
    C41 C40 H40 . . 119.6 ?
    C39 C40 H40 . . 119.6 ?
    C40 C41 C42 . . 119.8(2) ?
    C40 C41 H41 . . 120.1 ?
    C42 C41 H41 . . 120.1 ?
    C37 C42 C41 . . 119.1(2) ?
    C37 C42 H42 . . 120.5 ?
    C41 C42 H42 . . 120.5 ?
    C48 C43 C44 . . 121.2(2) ?
    C48 C43 S4 . . 118.71(18) ?
    C44 C43 S4 . . 119.77(18) ?
    C45 C44 C43 . . 118.8(2) ?
    C45 C44 H44 . . 120.6 ?
    C43 C44 H44 . . 120.6 ?
    C46 C45 C44 . . 120.6(2) ?
    C46 C45 H45 . . 119.7 ?
    C44 C45 H45 . . 119.7 ?
    C47 C46 C45 . . 120.3(2) ?
    C47 C46 H46 . . 119.9 ?
    C45 C46 H46 . . 119.9 ?
    C46 C47 C48 . . 120.2(2) ?
    C46 C47 H47 . . 119.9 ?
    C48 C47 H47 . . 119.9 ?
    C43 C48 C47 . . 118.8(2) ?
    C43 C48 H48 . . 120.6 ?
    C47 C48 H48 . . 120.6 ?
    S5 N5 Co1 . . 127.53(11) ?
    S5 N5 H5A . . 110.4(17) ?
    Co1 N5 H5A . . 117.7(16) ?
    N5 S5 C55 . . 109.95(11) ?
    N5 S5 C49 . . 109.73(10) ?
    C55 S5 C49 . . 99.29(10) ?
    C50 C49 C54 . . 121.0(2) ?
    C50 C49 S5 . . 118.68(17) ?
    C54 C49 S5 . . 120.07(18) ?
    C49 C50 C51 . . 119.1(2) ?
    C49 C50 H50 . . 120.4 ?
    C51 C50 H50 . . 120.4 ?
    C52 C51 C50 . . 120.1(2) ?
    C52 C51 H51 . . 120.0 ?
    C50 C51 H51 . . 120.0 ?
    C53 C52 C51 . . 120.2(2) ?
    C53 C52 H52 . . 119.9 ?
    C51 C52 H52 . . 119.9 ?
    C52 C53 C54 . . 120.5(2) ?
    C52 C53 H53 . . 119.7 ?
    C54 C53 H53 . . 119.7 ?
    C53 C54 C49 . . 119.2(2) ?
    C53 C54 H54 . . 120.4 ?
    C49 C54 H54 . . 120.4 ?
    C60 C55 C56 . . 120.6(2) ?
    C60 C55 S5 . . 117.32(19) ?
    C56 C55 S5 . . 121.91(17) ?
    C55 C56 C57 . . 119.5(2) ?
    C55 C56 H56 . . 120.3 ?
    C57 C56 H56 . . 120.3 ?
    C58 C57 C56 . . 119.9(3) ?
    C58 C57 H57 . . 120.1 ?
    C56 C57 H57 . . 120.1 ?
    C59 C58 C57 . . 120.3(2) ?
    C59 C58 H58 . . 119.9 ?
    C57 C58 H58 . . 119.9 ?
    C58 C59 C60 . . 120.3(2) ?
    C58 C59 H59 . . 119.8 ?
    C60 C59 H59 . . 119.8 ?
    C55 C60 C59 . . 119.4(2) ?
    C55 C60 H60 . . 120.3 ?
    C59 C60 H60 . . 120.3 ?
    S6 N6 Co1 . . 126.64(11) ?
    S6 N6 H6A . . 111.1(17) ?
    Co1 N6 H6A . . 119.7(18) ?
    N6 S6 C61 . . 110.24(11) ?
    N6 S6 C67 . . 109.40(11) ?
    C61 S6 C67 . . 99.97(10) ?
    C66 C61 C62 . . 121.3(2) ?
    C66 C61 S6 . . 121.22(19) ?
    C62 C61 S6 . . 117.37(19) ?
    C63 C62 C61 . . 119.0(3) ?
    C63 C62 H62 . . 120.5 ?
    C61 C62 H62 . . 120.5 ?
    C64 C63 C62 . . 120.1(3) ?
    C64 C63 H63 . . 120.0 ?
    C62 C63 H63 . . 120.0 ?
    C63 C64 C65 . . 120.8(3) ?
    C63 C64 H64 . . 119.6 ?
    C65 C64 H64 . . 119.6 ?
    C64 C65 C66 . . 119.6(3) ?
    C64 C65 H65 . . 120.2 ?
    C66 C65 H65 . . 120.2 ?
    C61 C66 C65 . . 119.2(3) ?
    C61 C66 H66 . . 120.4 ?
    C65 C66 H66 . . 120.4 ?
    C72 C67 C68 . . 120.9(2) ?
    C72 C67 S6 . . 117.24(17) ?
    C68 C67 S6 . . 121.46(18) ?
    C69 C68 C67 . . 119.1(2) ?
    C69 C68 H68 . . 120.4 ?
    C67 C68 H68 . . 120.4 ?
    C70 C69 C68 . . 120.5(2) ?
    C70 C69 H69 . . 119.7 ?
    C68 C69 H69 . . 119.7 ?
    C69 C70 C71 . . 120.2(2) ?
    C69 C70 H70 . . 119.9 ?
    C71 C70 H70 . . 119.9 ?
    C70 C71 C72 . . 119.9(2) ?
    C70 C71 H71 . . 120.1 ?
    C72 C71 H71 . . 120.1 ?
    C67 C72 C71 . . 119.4(2) ?
    C67 C72 H72 . . 120.3 ?
    C71 C72 H72 . . 120.3 ?
    S7 N7 H7A . . 111.3(19) ?
    N7 S7 C79 . . 111.75(12) ?
    N7 S7 C73 . . 112.35(11) ?
    C79 S7 C73 . . 95.68(11) ?
    C78 C73 C74 . . 120.8(2) ?
    C78 C73 S7 . . 120.48(18) ?
    C74 C73 S7 . . 118.71(18) ?
    C73 C74 C75 . . 119.4(2) ?
    C73 C74 H74 . . 120.3 ?
    C75 C74 H74 . . 120.3 ?
    C76 C75 C74 . . 119.9(2) ?
    C76 C75 H75 . . 120.0 ?
    C74 C75 H75 . . 120.0 ?
    C75 C76 C77 . . 120.4(2) ?
    C75 C76 H76 . . 119.8 ?
    C77 C76 H76 . . 119.8 ?
    C76 C77 C78 . . 120.3(2) ?
    C76 C77 H77 . . 119.8 ?
    C78 C77 H77 . . 119.8 ?
    C73 C78 C77 . . 119.2(2) ?
    C73 C78 H78 . . 120.4 ?
    C77 C78 H78 . . 120.4 ?
    C84 C79 C80 . . 120.3(3) ?
    C84 C79 S7 . . 118.9(2) ?
    C80 C79 S7 . . 120.8(2) ?
    C81 C80 C79 . . 119.7(3) ?
    C81 C80 H80 . . 120.1 ?
    C79 C80 H80 . . 120.1 ?
    C80 C81 C82 . . 119.8(3) ?
    C80 C81 H81 . . 120.1 ?
    C82 C81 H81 . . 120.1 ?
    C83 C82 C81 . . 119.6(3) ?
    C83 C82 H82 . . 120.2 ?
    C81 C82 H82 . . 120.2 ?
    C82 C83 C84 . . 121.0(3) ?
    C82 C83 H83 . . 119.5 ?
    C84 C83 H83 . . 119.5 ?
    C83 C84 C79 . . 119.5(3) ?
    C83 C84 H84 . . 120.3 ?
    C79 C84 H84 . . 120.3 ?
    N8 C85 C86 . . 179.7(4) ?
    C85 C86 H86A . . 109.5 ?
    C85 C86 H86B . . 109.5 ?
    H86A C86 H86B . . 109.5 ?
    C85 C86 H86C . . 109.5 ?
    H86A C86 H86C . . 109.5 ?
    H86B C86 H86C . . 109.5 ?
    N9 C87 C88 . . 179.4(3) ?
    C87 C88 H88A . . 109.5 ?
    C87 C88 H88B . . 109.5 ?
    H88A C88 H88B . . 109.5 ?
    C87 C88 H88C . . 109.5 ?
    H88A C88 H88C . . 109.5 ?
    H88B C88 H88C . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A I1 . 0.80(2) 3.07(2) 3.8337(19) 159(2)
    N2 H2A I1 . 0.78(2) 3.09(2) 3.8207(19) 157(2)
    N3 H3A I1 . 0.81(2) 2.95(2) 3.7302(19) 163(2)
    N4 H4A I2 . 0.80(2) 2.97(2) 3.7413(19) 165(2)
    N5 H5A I2 . 0.81(2) 3.09(2) 3.8461(19) 156(2)
    N6 H6A I2 . 0.79(2) 3.09(2) 3.831(2) 157(2)
    N7 H7A I1 . 0.84(2) 3.16(2) 3.987(2) 172(2)
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
hexakis(S,S-diphenylsulfimide)iron(III) trichloride
;
_chemical_name_common     ?
_chemical_formula_moiety     'C72 H66 Fe N6 S6 3+, 3Cl -'
_chemical_formula_sum     'C72 H66 Cl3 Fe N6 S6'
_chemical_formula_iupac     '[Fe (C12 H11 N S)6] Cl3'
_chemical_formula_weight     1369.93
_chemical_melting_point     ?
_symmetry_cell_setting     cubic
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_space_group_name_Hall     '-P 2ac 2ab 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    'z, x, y'
    'z+1/2, -x+1/2, -y'
    '-z+1/2, -x, y+1/2'
    '-z, x+1/2, -y+1/2'
    'y, z, x'
    '-y, z+1/2, -x+1/2'
    'y+1/2, -z+1/2, -x'
    '-y+1/2, -z, x+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
    '-z, -x, -y'
    '-z-1/2, x-1/2, y'
    'z-1/2, x, -y-1/2'
    'z, -x-1/2, y-1/2'
    '-y, -z, -x'
    'y, -z-1/2, x-1/2'
    '-y-1/2, z-1/2, x'
    'y-1/2, z, -x-1/2'
_cell_length_a     18.8566(4)
_cell_length_b     18.8566(4)
_cell_length_c     18.8566(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     6704.9(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     28769
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'prism  ## AUTHOR: what shape of prism?'
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.10
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.357
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2852
_exptl_absorpt_coefficient_mu     0.579
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.942
_exptl_absorpt_correction_T_max     0.970
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD area-detector'
_diffrn_measurement_method     'φ and ω scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean     9.091
_diffrn_reflns_number     64482
_diffrn_reflns_av_R_equivalents     0.133
_diffrn_reflns_av_sigmaI/netI     0.048
_diffrn_reflns_theta_min     3.06
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -24
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 ?
;
_reflns_number_total     2572
_reflns_number_gt     1840
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0777
_refine_ls_R_factor_gt     0.0462
_refine_ls_wR_factor_gt     0.1010
_refine_ls_wR_factor_ref     0.1131
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     2572
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'calc w=1/[σ²(Fo²)+(0.052P)²+4.568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens
             'placed geometrically except NH which were refined with restraints'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.66
_refine_diff_density_min     -0.89
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0011(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'N' 'N' 0.0061 0.0033
                         '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'
_computing_data_collection     'COLLECT, (Hooft, 1998)'
_computing_cell_refinement
                    'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
                    'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL and local programs'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1 0.0000 0.5000 0.5000 0.0180(2) Uani d S 1 . . Fe
    N1 0.03185(11) 0.57209(11) 0.42297(11) 0.0220(5) Uani d . 1 . . N
    H1A -0.0004(17) 0.5942(16) 0.4034(16) 0.033 Uiso d . 1 . . H
    S1 0.10695(3) 0.60826(3) 0.41344(3) 0.02230(18) Uani d . 1 . . S
    C1 0.12315(14) 0.61979(13) 0.32077(13) 0.0256(5) Uani d . 1 . . C
    C2 0.06855(15) 0.63534(14) 0.27394(14) 0.0313(6) Uani d . 1 . . C
    H2 0.0215 0.6423 0.2906 0.038 Uiso calc R 1 . . H
    C3 0.08410(18) 0.64050(16) 0.20221(15) 0.0412(7) Uani d . 1 . . C
    H3 0.0475 0.6508 0.1692 0.049 Uiso calc R 1 . . H
    C4 0.15299(19) 0.63060(16) 0.17889(16) 0.0445(8) Uani d . 1 . . C
    H4 0.1631 0.6340 0.1296 0.053 Uiso calc R 1 . . H
    C5 0.20720(18) 0.61597(16) 0.22546(17) 0.0433(8) Uani d . 1 . . C
    H5 0.2544 0.6103 0.2087 0.052 Uiso calc R 1 . . H
    C6 0.19204(15) 0.60964(15) 0.29753(15) 0.0341(6) Uani d . 1 . . C
    H6 0.2286 0.5985 0.3303 0.041 Uiso calc R 1 . . H
    C7 0.10215(13) 0.69942(13) 0.44071(13) 0.0237(5) Uani d . 1 . . C
    C8 0.16229(14) 0.74159(14) 0.43413(14) 0.0315(6) Uani d . 1 . . C
    H8 0.2041 0.7232 0.4129 0.038 Uiso calc R 1 . . H
    C9 0.16052(15) 0.81049(15) 0.45880(15) 0.0346(6) Uani d . 1 . . C
    H9 0.2014 0.8396 0.4547 0.042 Uiso calc R 1 . . H
    C10 0.09977(16) 0.83715(14) 0.48932(14) 0.0338(6) Uani d . 1 . . C
    H10 0.0987 0.8847 0.5058 0.041 Uiso calc R 1 . . H
    C11 0.04041(15) 0.79486(14) 0.49594(14) 0.0310(6) Uani d . 1 . . C
    H11 -0.0013 0.8135 0.5173 0.037 Uiso calc R 1 . . H
    C12 0.04108(13) 0.72533(13) 0.47173(13) 0.0264(6) Uani d . 1 . . C
    H12 0.0003 0.6961 0.4764 0.032 Uiso calc R 1 . . H
    Cl1 -0.12579(3) 0.62579(3) 0.37421(3) 0.0303(3) Uani d S 1 . . Cl
    Cl2 0.0000 0.5000 0.0000 0.0911(10) Uani d S 1 . . Cl
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N1 . 2.078(2) Y
    N1 S1 . 1.582(2) ?
    N1 H1A . 0.82(3) ?
    S1 C1 . 1.787(3) ?
    S1 C7 . 1.797(2) ?
    C1 C6 . 1.384(4) ?
    C1 C2 . 1.388(4) ?
    C2 C3 . 1.387(4) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.384(5) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.376(5) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.394(4) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C7 C12 . 1.381(4) ?
    C7 C8 . 1.391(4) ?
    C8 C9 . 1.380(4) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.377(4) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.380(4) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.388(4) ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Fe1 N1 . 6_456 86.21(9) Y
    S1 N1 Fe1 . . 128.32(13) ?
    S1 N1 H1A . . 113(2) ?
    Fe1 N1 H1A . . 115(2) ?
    N1 S1 C1 . . 108.45(12) ?
    N1 S1 C7 . . 109.57(11) ?
    C1 S1 C7 . . 99.90(11) ?
    C6 C1 C2 . . 121.6(2) ?
    C6 C1 S1 . . 116.9(2) ?
    C2 C1 S1 . . 121.4(2) ?
    C3 C2 C1 . . 118.6(3) ?
    C3 C2 H2 . . 120.7 ?
    C1 C2 H2 . . 120.7 ?
    C4 C3 C2 . . 119.9(3) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C5 C4 C3 . . 121.4(3) ?
    C5 C4 H4 . . 119.3 ?
    C3 C4 H4 . . 119.3 ?
    C4 C5 C6 . . 119.2(3) ?
    C4 C5 H5 . . 120.4 ?
    C6 C5 H5 . . 120.4 ?
    C1 C6 C5 . . 119.3(3) ?
    C1 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    C12 C7 C8 . . 121.0(2) ?
    C12 C7 S1 . . 120.12(19) ?
    C8 C7 S1 . . 118.7(2) ?
    C9 C8 C7 . . 119.2(3) ?
    C9 C8 H8 . . 120.4 ?
    C7 C8 H8 . . 120.4 ?
    C10 C9 C8 . . 120.3(3) ?
    C10 C9 H9 . . 119.8 ?
    C8 C9 H9 . . 119.8 ?
    C9 C10 C11 . . 120.1(3) ?
    C9 C10 H10 . . 119.9 ?
    C11 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 120.6(3) ?
    C10 C11 H11 . . 119.7 ?
    C12 C11 H11 . . 119.7 ?
    C7 C12 C11 . . 118.7(2) ?
    C7 C12 H12 . . 120.6 ?
    C11 C12 H12 . . 120.6 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A Cl1 . 0.82(3) 2.50(3) 3.272(2) 157(3)
data_III
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
diiodotetrakis(S,S-diphenylsulfimide)platinum(IV) dichloride dichloromethane
disolvate, [Pt(C₁₂H₁₁NS)₆]Cl₂.2CH₂Cl₂
;
_chemical_name_common     ?
_chemical_formula_moiety     'C48 H44 I2 N4 Pt S4 2+, 2Cl -, 2C H2 Cl2'
_chemical_formula_sum     'C50 H48 Cl6 I2 N4 Pt S4'
_chemical_formula_iupac     '[Pt (C12 H11 N S)4 I2] Cl2, 2CH2 Cl2'
_chemical_formula_weight     1494.75
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     13.7287(5)
_cell_length_b     10.8620(4)
_cell_length_c     18.3936(6)
_cell_angle_alpha     90.00
_cell_angle_beta     93.864(2)
_cell_angle_gamma     90.00
_cell_volume     2736.64(17)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     15561
_cell_measurement_theta_min     2.18
_cell_measurement_theta_max     28.81
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.814
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1452
_exptl_absorpt_coefficient_mu     4.176
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.357
_exptl_absorpt_correction_T_max     0.511
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method     'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     23077
_diffrn_reflns_av_R_equivalents     0.0162
_diffrn_reflns_av_sigmaI/netI     0.0152
_diffrn_reflns_theta_min     1.79
_diffrn_reflns_theta_max     28.81
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.901
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 ?
;
_reflns_number_total     6442
_reflns_number_gt     5859
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0481
_refine_ls_R_factor_gt     0.0441
_refine_ls_wR_factor_gt     0.1393
_refine_ls_wR_factor_ref     0.1429
_refine_ls_goodness_of_fit_ref     1.070
_refine_ls_restrained_S_all     1.066
_refine_ls_number_reflns     6442
_refine_ls_number_parameters     338
_refine_ls_number_restraints     50
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'calc w=1/[σ²(Fo²)+(0.078P)²+27.27P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens
             'placed geometrically except NH which were refined with restraints'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.60
_refine_diff_density_min     -3.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pt' 'Pt' -1.7033 8.3905
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL and local programs'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pt1 0.0000 0.5000 0.0000 0.01577(10) Uani d S 1 . . Pt
    N1 -0.1134(3) 0.5597(5) 0.0575(3) 0.0215(10) Uani d D 1 . . N
    H1A -0.109(6) 0.556(8) 0.0996(16) 0.032 Uiso d D 1 . . H
    S1 -0.22456(10) 0.55368(14) 0.02638(8) 0.0201(3) Uani d . 1 . . S
    C1 -0.2807(4) 0.6903(6) 0.0575(4) 0.0240(12) Uani d . 1 . . C
    C2 -0.2680(5) 0.7287(7) 0.1295(4) 0.0295(13) Uani d . 1 . . C
    H2 -0.2260 0.6848 0.1634 0.035 Uiso calc R 1 . . H
    C3 -0.3179(5) 0.8327(7) 0.1511(5) 0.0375(16) Uani d . 1 . . C
    H3 -0.3102 0.8601 0.2002 0.045 Uiso calc R 1 . . H
    C4 -0.3785(6) 0.8962(7) 0.1011(5) 0.0444(19) Uani d . 1 . . C
    H4 -0.4125 0.9668 0.1162 0.053 Uiso calc R 1 . . H
    C5 -0.3904(7) 0.8585(8) 0.0297(5) 0.049(2) Uani d . 1 . . C
    H5 -0.4324 0.9031 -0.0039 0.059 Uiso calc R 1 . . H
    C6 -0.3405(5) 0.7540(7) 0.0065(4) 0.0355(15) Uani d . 1 . . C
    H6 -0.3475 0.7276 -0.0429 0.043 Uiso calc R 1 . . H
    C7 -0.2900(4) 0.4419(6) 0.0767(3) 0.0228(12) Uani d . 1 . . C
    C8 -0.3908(5) 0.4527(7) 0.0779(4) 0.0308(14) Uani d . 1 . . C
    H8 -0.4240 0.5207 0.0552 0.037 Uiso calc R 1 . . H
    C9 -0.4421(5) 0.3633(7) 0.1127(4) 0.0380(16) Uani d . 1 . . C
    H9 -0.5110 0.3695 0.1136 0.046 Uiso calc R 1 . . H
    C10 -0.3940(6) 0.2655(7) 0.1461(4) 0.0373(16) Uani d . 1 . . C
    H10 -0.4297 0.2050 0.1704 0.045 Uiso calc R 1 . . H
    C11 -0.2947(6) 0.2548(7) 0.1444(4) 0.0389(16) Uani d . 1 . . C
    H11 -0.2621 0.1859 0.1667 0.047 Uiso calc R 1 . . H
    C12 -0.2411(5) 0.3445(7) 0.1101(4) 0.0309(14) Uani d . 1 . . C
    H12 -0.1721 0.3383 0.1099 0.037 Uiso calc R 1 . . H
    N2 0.0492(4) 0.4043(5) 0.0905(3) 0.0227(10) Uani d D 1 . . N
    H2A 0.031(6) 0.429(8) 0.127(3) 0.034 Uiso d D 1 . . H
    S2 0.09381(11) 0.26965(14) 0.08776(8) 0.0213(3) Uani d . 1 . . S
    C13 0.0201(4) 0.1596(6) 0.1317(3) 0.0246(12) Uani d . 1 . . C
    C14 -0.0215(6) 0.1861(7) 0.1962(4) 0.0349(15) Uani d . 1 . . C
    H14 -0.0143 0.2651 0.2180 0.042 Uiso calc R 1 . . H
    C15 -0.0743(6) 0.0941(7) 0.2284(5) 0.0399(17) Uani d . 1 . . C
    H15 -0.1021 0.1102 0.2734 0.048 Uiso calc R 1 . . H
    C16 -0.0869(6) -0.0178(8) 0.1971(5) 0.045(2) Uani d . 1 . . C
    H16 -0.1244 -0.0785 0.2197 0.054 Uiso calc R 1 . . H
    C17 -0.0456(8) -0.0448(9) 0.1322(5) 0.054(2) Uani d . 1 . . C
    H17 -0.0553 -0.1235 0.1103 0.065 Uiso calc R 1 . . H
    C18 0.0106(7) 0.0442(8) 0.0988(4) 0.0437(18) Uani d . 1 . . C
    H18 0.0411 0.0264 0.0552 0.052 Uiso calc R 1 . . H
    C19 0.1984(4) 0.2720(6) 0.1520(3) 0.0224(11) Uani d . 1 . . C
    C20 0.2422(5) 0.1610(6) 0.1718(4) 0.0322(14) Uani d . 1 . . C
    H20 0.2137 0.0854 0.1555 0.039 Uiso calc R 1 . . H
    C21 0.3290(5) 0.1618(7) 0.2161(4) 0.0377(17) Uani d . 1 . . C
    H21 0.3600 0.0865 0.2302 0.045 Uiso calc R 1 . . H
    C22 0.3695(5) 0.2731(8) 0.2394(4) 0.0333(15) Uani d . 1 . . C
    H22 0.4284 0.2736 0.2696 0.040 Uiso calc R 1 . . H
    C23 0.3256(5) 0.3831(7) 0.2192(4) 0.0316(14) Uani d . 1 . . C
    H23 0.3541 0.4585 0.2357 0.038 Uiso calc R 1 . . H
    C24 0.2386(5) 0.3841(6) 0.1742(3) 0.0272(13) Uani d . 1 . . C
    H24 0.2083 0.4595 0.1594 0.033 Uiso calc R 1 . . H
    I1 0.10034(4) 0.69162(5) 0.05323(3) 0.03901(15) Uani d . 1 . . I
    Cl3 -0.05466(12) 0.52092(15) 0.22788(8) 0.0272(3) Uani d . 1 . . Cl
    C25 0.3646(10) -0.2021(12) 0.1436(7) 0.057(3) Uani d PU 0.806(11) A 1 C
    H25A 0.4179 -0.1609 0.1733 0.068 Uiso calc PR 0.806(11) A 1 H
    H25B 0.3085 -0.2114 0.1743 0.068 Uiso calc PR 0.806(11) A 1 H
    Cl1 0.4040(9) -0.3483(9) 0.1179(5) 0.0601(19) Uani d PU 0.806(11) A 1 Cl
    Cl2 0.3299(3) -0.1097(3) 0.0684(3) 0.0712(15) Uani d PU 0.806(11) A 1 Cl
    C25A 0.361(5) -0.235(5) 0.063(3) 0.057(9) Uani d PU 0.194(11) A 2 C
    H25C 0.2961 -0.2458 0.0377 0.069 Uiso calc PR 0.194(11) A 2 H
    H25D 0.4080 -0.2168 0.0259 0.069 Uiso calc PR 0.194(11) A 2 H
    Cl1A 0.393(3) -0.365(4) 0.103(2) 0.047(5) Uani d PU 0.194(11) A 2 Cl
    Cl2A 0.3577(16) -0.1083(14) 0.1233(11) 0.079(7) Uani d PU 0.194(11) A 2 Cl
_geom_special_details
;
 ?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pt1 N1 . 2.046(5) Y
    Pt1 N2 . 2.038(5) Y
    Pt1 I1 . 2.6470(5) Y
    N1 S1 . 1.595(5) ?
    N1 H1A . 0.77(3) ?
    S1 C1 . 1.784(6) ?
    S1 C7 . 1.803(6) ?
    C1 C2 . 1.388(9) ?
    C1 C6 . 1.389(9) ?
    C2 C3 . 1.393(9) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.383(12) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.373(13) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.408(11) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C7 C12 . 1.375(9) ?
    C7 C8 . 1.391(8) ?
    C8 C9 . 1.382(10) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.374(12) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.371(11) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.396(10) ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
    N2 S2 . 1.588(5) ?
    N2 H2A . 0.78(3) ?
    S2 C13 . 1.793(6) ?
    S2 C19 . 1.797(6) ?
    C13 C14 . 1.382(10) ?
    C13 C18 . 1.394(10) ?
    C14 C15 . 1.389(10) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.351(12) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.387(15) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.403(13) ?
    C17 H17 . 0.9500 ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.386(9) ?
    C19 C24 . 1.387(9) ?
    C20 C21 . 1.397(10) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.387(11) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.378(10) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.405(9) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    C25 Cl1 . 1.753(16) ?
    C25 Cl2 . 1.750(14) ?
    C25 H25A . 0.9900 ?
    C25 H25B . 0.9900 ?
    C25A Cl1A . 1.63(7) ?
    C25A Cl2A . 1.77(5) ?
    C25A H25C . 0.9900 ?
    C25A H25D . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Pt1 N2 . . 87.8(2) Y
    N1 Pt1 I1 . . 87.39(15) Y
    N2 Pt1 I1 . . 87.89(16) Y
    S1 N1 Pt1 . . 123.0(3) ?
    S1 N1 H1A . . 111(6) ?
    Pt1 N1 H1A . . 120(6) ?
    N1 S1 C1 . . 105.9(3) ?
    N1 S1 C7 . . 109.9(3) ?
    C1 S1 C7 . . 98.9(3) ?
    C2 C1 C6 . . 121.7(6) ?
    C2 C1 S1 . . 121.8(5) ?
    C6 C1 S1 . . 116.5(5) ?
    C1 C2 C3 . . 119.0(7) ?
    C1 C2 H2 . . 120.5 ?
    C3 C2 H2 . . 120.5 ?
    C4 C3 C2 . . 120.0(8) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C5 C4 C3 . . 121.0(7) ?
    C5 C4 H4 . . 119.5 ?
    C3 C4 H4 . . 119.5 ?
    C4 C5 C6 . . 120.1(8) ?
    C4 C5 H5 . . 119.9 ?
    C6 C5 H5 . . 119.9 ?
    C1 C6 C5 . . 118.3(7) ?
    C1 C6 H6 . . 120.9 ?
    C5 C6 H6 . . 120.9 ?
    C12 C7 C8 . . 120.9(6) ?
    C12 C7 S1 . . 120.2(5) ?
    C8 C7 S1 . . 118.8(5) ?
    C9 C8 C7 . . 119.2(7) ?
    C9 C8 H8 . . 120.4 ?
    C7 C8 H8 . . 120.4 ?
    C10 C9 C8 . . 120.4(7) ?
    C10 C9 H9 . . 119.8 ?
    C8 C9 H9 . . 119.8 ?
    C11 C10 C9 . . 120.3(7) ?
    C11 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 120.4(7) ?
    C10 C11 H11 . . 119.8 ?
    C12 C11 H11 . . 119.8 ?
    C7 C12 C11 . . 118.9(6) ?
    C7 C12 H12 . . 120.6 ?
    C11 C12 H12 . . 120.6 ?
    S2 N2 Pt1 . . 123.5(3) ?
    S2 N2 H2A . . 119(6) ?
    Pt1 N2 H2A . . 115(6) ?
    N2 S2 C13 . . 111.7(3) ?
    N2 S2 C19 . . 105.0(3) ?
    C13 S2 C19 . . 99.4(3) ?
    C14 C13 C18 . . 121.8(7) ?
    C14 C13 S2 . . 121.8(5) ?
    C18 C13 S2 . . 116.3(5) ?
    C13 C14 C15 . . 118.3(7) ?
    C13 C14 H14 . . 120.9 ?
    C15 C14 H14 . . 120.9 ?
    C16 C15 C14 . . 121.4(8) ?
    C16 C15 H15 . . 119.3 ?
    C14 C15 H15 . . 119.3 ?
    C15 C16 C17 . . 120.6(8) ?
    C15 C16 H16 . . 119.7 ?
    C17 C16 H16 . . 119.7 ?
    C16 C17 C18 . . 119.9(8) ?
    C16 C17 H17 . . 120.0 ?
    C18 C17 H17 . . 120.0 ?
    C13 C18 C17 . . 117.9(8) ?
    C13 C18 H18 . . 121.0 ?
    C17 C18 H18 . . 121.0 ?
    C20 C19 C24 . . 121.9(6) ?
    C20 C19 S2 . . 118.3(5) ?
    C24 C19 S2 . . 119.4(5) ?
    C19 C20 C21 . . 119.1(7) ?
    C19 C20 H20 . . 120.5 ?
    C21 C20 H20 . . 120.5 ?
    C22 C21 C20 . . 119.6(7) ?
    C22 C21 H21 . . 120.2 ?
    C20 C21 H21 . . 120.2 ?
    C23 C22 C21 . . 120.9(6) ?
    C23 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    C22 C23 C24 . . 120.3(7) ?
    C22 C23 H23 . . 119.8 ?
    C24 C23 H23 . . 119.8 ?
    C19 C24 C23 . . 118.2(6) ?
    C19 C24 H24 . . 120.9 ?
    C23 C24 H24 . . 120.9 ?
    Cl1 C25 Cl2 . . 112.3(8) ?
    Cl1 C25 H25A . . 109.2 ?
    Cl2 C25 H25A . . 109.2 ?
    Cl1 C25 H25B . . 109.2 ?
    Cl2 C25 H25B . . 109.2 ?
    H25A C25 H25B . . 107.9 ?
    Cl1A C25A Cl2A . . 114(3) ?
    Cl1A C25A H25C . . 108.6 ?
    Cl2A C25A H25C . . 108.6 ?
    Cl1A C25A H25D . . 108.6 ?
    Cl2A C25A H25D . . 108.6 ?
    H25C C25A H25D . . 107.6 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A Cl3 . 0.77(3) 2.46(4) 3.210(5) 165(8)
    N2 H2A Cl3 . 0.78(3) 2.47(7) 3.242(5) 168(8)
    C3 H3 Cl3 2_455 0.95 2.93 3.567(7) 126
    C4 H4 Cl3 2_455 0.95 2.99 3.601(9) 123
    C10 H10 Cl3 2_445 0.95 2.76 3.626(8) 153
    C14 H14 Cl3 . 0.95 2.84 3.716(8) 154
    C21 H21 Cl3 2_545 0.95 2.82 3.546(7) 134
