# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_t
#TrackingRef 'deposit_complex_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Pt S6'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Pt S6'
_chemical_formula_weight         1186.03

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'

_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                   10.2341(2)
_cell_length_b                   10.5536(2)
_cell_length_c                   10.9976(2)
_cell_angle_alpha                94.6444(18)
_cell_angle_beta                 108.0186(19)
_cell_angle_gamma                108.183(2)
_cell_volume                     1052.24(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13328
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      33.23

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2945
_exptl_absorpt_correction_T_max  0.4543
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.3611
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9753
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3699
_reflns_number_gt                3670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.5002P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3699
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0364
_refine_ls_wR_factor_gt          0.0363
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pt1 Pt 0.0000 0.0000 0.0000 0.00859(4) Uani 1 2 d S . .
Mn1 Mn 0.50570(3) 0.42339(3) 0.37062(3) 0.00904(7) Uani 1 1 d . . .
O1 O 0.36490(15) 0.47723(14) 0.25849(13) 0.0119(3) Uani 1 1 d . . .
O2 O 0.39592(15) 0.36661(14) 0.48076(13) 0.0111(3) Uani 1 1 d . . .
S1 S 0.09678(6) 0.23996(5) 0.01552(5) 0.01362(11) Uani 1 1 d . . .
S2 S 0.04641(6) 0.04240(6) 0.22776(5) 0.01622(12) Uani 1 1 d . . .
S3 S 0.23627(5) -0.01664(5) 0.04656(5) 0.01461(11) Uani 1 1 d . . .
N1 N 0.65117(18) 0.50213(17) 0.28965(16) 0.0114(4) Uani 1 1 d . . .
N2 N 0.66767(18) 0.37562(17) 0.48499(16) 0.0117(4) Uani 1 1 d . . .
N3 N -0.0295(2) 0.2822(2) -0.2387(2) 0.0249(5) Uani 1 1 d . . .
N4 N -0.0707(2) 0.2416(2) 0.2786(2) 0.0289(5) Uani 1 1 d . . .
N5 N 0.41917(19) 0.21511(18) 0.24346(17) 0.0151(4) Uani 1 1 d . . .
C1 C 0.3761(2) 0.5526(2) 0.16922(19) 0.0120(4) Uani 1 1 d . . .
C2 C 0.2518(2) 0.5812(2) 0.0987(2) 0.0132(4) Uani 1 1 d . . .
H2A H 0.1625 0.5439 0.1141 0.016 Uiso 1 1 calc R . .
C3 C 0.2584(2) 0.6625(2) 0.0077(2) 0.0155(4) Uani 1 1 d . . .
H3A H 0.1729 0.6795 -0.0401 0.019 Uiso 1 1 calc R . .
C4 C 0.3885(2) 0.7205(2) -0.0155(2) 0.0177(5) Uani 1 1 d . . .
H4A H 0.3928 0.7796 -0.0761 0.021 Uiso 1 1 calc R . .
C5 C 0.5102(2) 0.6915(2) 0.0495(2) 0.0168(5) Uani 1 1 d . . .
H5A H 0.5983 0.7295 0.0322 0.020 Uiso 1 1 calc R . .
C6 C 0.5067(2) 0.6065(2) 0.14154(19) 0.0132(4) Uani 1 1 d . . .
C7 C 0.6361(2) 0.5755(2) 0.2021(2) 0.0139(4) Uani 1 1 d . . .
H7A H 0.7176 0.6124 0.1752 0.017 Uiso 1 1 calc R . .
C8 C 0.7858(2) 0.4687(2) 0.3377(2) 0.0165(5) Uani 1 1 d . . .
H8A H 0.8709 0.5425 0.3328 0.020 Uiso 1 1 calc R . .
H8B H 0.7738 0.3834 0.2836 0.020 Uiso 1 1 calc R . .
C9 C 0.8113(2) 0.4522(2) 0.4784(2) 0.0157(4) Uani 1 1 d . . .
H9A H 0.8795 0.4023 0.5051 0.019 Uiso 1 1 calc R . .
H9B H 0.8545 0.5424 0.5372 0.019 Uiso 1 1 calc R . .
C10 C 0.6523(2) 0.2859(2) 0.55639(19) 0.0134(4) Uani 1 1 d . . .
H10A H 0.7367 0.2663 0.6024 0.016 Uiso 1 1 calc R . .
C11 C 0.5150(2) 0.2127(2) 0.5714(2) 0.0142(4) Uani 1 1 d . . .
C12 C 0.3923(2) 0.2541(2) 0.53188(19) 0.0120(4) Uani 1 1 d . . .
C13 C 0.2637(2) 0.1792(2) 0.5514(2) 0.0154(4) Uani 1 1 d . . .
H13A H 0.1801 0.2056 0.5246 0.018 Uiso 1 1 calc R . .
C14 C 0.2574(3) 0.0673(2) 0.6091(2) 0.0208(5) Uani 1 1 d . . .
H14A H 0.1689 0.0167 0.6207 0.025 Uiso 1 1 calc R . .
C15 C 0.3789(3) 0.0275(2) 0.6507(2) 0.0226(5) Uani 1 1 d . . .
H15A H 0.3739 -0.0493 0.6911 0.027 Uiso 1 1 calc R . .
C16 C 0.5062(3) 0.1006(2) 0.6326(2) 0.0184(5) Uani 1 1 d . . .
H16A H 0.5898 0.0746 0.6623 0.022 Uiso 1 1 calc R . .
C17 C 0.0185(2) 0.2606(2) -0.1366(2) 0.0159(5) Uani 1 1 d . . .
C18 C -0.0235(2) 0.1617(2) 0.2516(2) 0.0170(5) Uani 1 1 d . . .
C19 C 0.3426(2) 0.1211(2) 0.1630(2) 0.0119(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.00832(6) 0.00749(6) 0.00896(6) 0.00011(4) 0.00247(4) 0.00245(4)
Mn1 0.00798(15) 0.01056(16) 0.00877(15) 0.00241(12) 0.00258(12) 0.00379(12)
O1 0.0109(7) 0.0149(7) 0.0109(7) 0.0041(6) 0.0035(6) 0.0058(6)
O2 0.0113(7) 0.0111(7) 0.0115(7) 0.0036(6) 0.0043(6) 0.0041(6)
S1 0.0134(3) 0.0086(2) 0.0162(3) 0.0019(2) 0.0030(2) 0.0027(2)
S2 0.0202(3) 0.0197(3) 0.0113(3) 0.0022(2) 0.0053(2) 0.0110(2)
S3 0.0101(2) 0.0121(3) 0.0184(3) -0.0035(2) 0.0024(2) 0.0039(2)
N1 0.0094(8) 0.0127(9) 0.0116(9) 0.0000(7) 0.0033(7) 0.0044(7)
N2 0.0103(8) 0.0119(9) 0.0105(9) -0.0003(7) 0.0010(7) 0.0042(7)
N3 0.0205(10) 0.0255(11) 0.0274(12) 0.0118(9) 0.0055(9) 0.0079(9)
N4 0.0422(13) 0.0302(12) 0.0235(11) 0.0040(9) 0.0132(10) 0.0240(11)
N5 0.0134(9) 0.0151(10) 0.0150(9) 0.0008(8) 0.0025(8) 0.0058(8)
C1 0.0150(10) 0.0092(10) 0.0085(10) -0.0032(8) 0.0021(8) 0.0033(8)
C2 0.0119(10) 0.0117(10) 0.0134(10) -0.0024(8) 0.0029(8) 0.0038(8)
C3 0.0187(11) 0.0143(11) 0.0123(10) -0.0003(8) 0.0008(9) 0.0095(9)
C4 0.0265(12) 0.0175(11) 0.0127(11) 0.0057(9) 0.0080(9) 0.0106(9)
C5 0.0203(11) 0.0180(11) 0.0156(11) 0.0053(9) 0.0103(9) 0.0070(9)
C6 0.0150(10) 0.0143(10) 0.0105(10) 0.0002(8) 0.0043(8) 0.0062(8)
C7 0.0130(10) 0.0153(11) 0.0134(11) 0.0016(9) 0.0066(8) 0.0031(8)
C8 0.0096(10) 0.0234(12) 0.0204(11) 0.0081(9) 0.0067(9) 0.0086(9)
C9 0.0081(10) 0.0184(11) 0.0193(11) 0.0060(9) 0.0028(9) 0.0044(9)
C10 0.0143(10) 0.0139(11) 0.0106(10) 0.0007(8) 0.0008(8) 0.0072(8)
C11 0.0182(11) 0.0125(10) 0.0101(10) -0.0005(8) 0.0039(8) 0.0048(9)
C12 0.0163(10) 0.0098(10) 0.0067(10) -0.0008(8) 0.0032(8) 0.0021(8)
C13 0.0161(11) 0.0155(11) 0.0117(10) 0.0008(8) 0.0035(8) 0.0037(9)
C14 0.0230(12) 0.0167(11) 0.0211(12) 0.0047(9) 0.0118(10) 0.0007(9)
C15 0.0343(14) 0.0149(11) 0.0214(12) 0.0095(9) 0.0132(10) 0.0077(10)
C16 0.0250(12) 0.0169(11) 0.0149(11) 0.0051(9) 0.0058(9) 0.0105(9)
C17 0.0112(10) 0.0118(11) 0.0253(13) 0.0051(9) 0.0075(9) 0.0034(8)
C18 0.0207(11) 0.0191(12) 0.0099(10) 0.0021(9) 0.0049(9) 0.0061(10)
C19 0.0101(10) 0.0152(11) 0.0135(11) 0.0066(9) 0.0048(8) 0.0072(9)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S2 2.3769(5) . ?
Pt1 S2 2.3769(5) 2 ?
Pt1 S3 2.3777(5) . ?
Pt1 S3 2.3777(5) 2 ?
Pt1 S1 2.3840(5) 2 ?
Pt1 S1 2.3840(5) . ?
Mn1 O1 1.8560(13) . ?
Mn1 O2 1.9047(14) . ?
Mn1 N1 1.9667(17) . ?
Mn1 N2 1.9795(17) . ?
Mn1 N5 2.2567(18) . ?
Mn1 O2 2.3664(14) 2_666 ?
Mn1 Mn1 3.2101(6) 2_666 ?
O1 C1 1.323(2) . ?
O2 C12 1.350(2) . ?
O2 Mn1 2.3663(14) 2_666 ?
S1 C17 1.681(2) . ?
S2 C18 1.671(2) . ?
S3 C19 1.669(2) . ?
N1 C7 1.286(3) . ?
N1 C8 1.478(3) . ?
N2 C10 1.281(3) . ?
N2 C9 1.467(3) . ?
N3 C17 1.151(3) . ?
N4 C18 1.155(3) . ?
N5 C19 1.151(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.374(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.521(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.444(3) . ?
C10 H10A 0.9500 . ?
C11 C16 1.401(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?

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
S2 Pt1 S2 180.0 . 2 ?
S2 Pt1 S3 88.891(18) . . ?
S2 Pt1 S3 91.109(18) 2 . ?
S2 Pt1 S3 91.108(18) . 2 ?
S2 Pt1 S3 88.892(18) 2 2 ?
S3 Pt1 S3 180.0 . 2 ?
S2 Pt1 S1 92.074(18) . 2 ?
S2 Pt1 S1 87.926(18) 2 2 ?
S3 Pt1 S1 87.915(17) . 2 ?
S3 Pt1 S1 92.085(18) 2 2 ?
S2 Pt1 S1 87.926(18) . . ?
S2 Pt1 S1 92.074(18) 2 . ?
S3 Pt1 S1 92.085(17) . . ?
S3 Pt1 S1 87.916(17) 2 . ?
S1 Pt1 S1 180.0 2 . ?
O1 Mn1 O2 94.70(6) . . ?
O1 Mn1 N1 92.67(7) . . ?
O2 Mn1 N1 168.56(7) . . ?
O1 Mn1 N2 175.35(7) . . ?
O2 Mn1 N2 89.65(6) . . ?
N1 Mn1 N2 82.78(7) . . ?
O1 Mn1 N5 92.68(6) . . ?
O2 Mn1 N5 94.33(6) . . ?
N1 Mn1 N5 94.04(7) . . ?
N2 Mn1 N5 88.62(6) . . ?
O1 Mn1 O2 91.70(5) . 2_666 ?
O2 Mn1 O2 83.14(6) . 2_666 ?
N1 Mn1 O2 87.92(6) . 2_666 ?
N2 Mn1 O2 87.18(6) . 2_666 ?
N5 Mn1 O2 175.10(6) . 2_666 ?
O1 Mn1 Mn1 94.04(4) . 2_666 ?
O2 Mn1 Mn1 47.04(4) . 2_666 ?
N1 Mn1 Mn1 123.70(5) . 2_666 ?
N2 Mn1 Mn1 87.71(5) . 2_666 ?
N5 Mn1 Mn1 141.20(5) . 2_666 ?
O2 Mn1 Mn1 36.09(3) 2_666 2_666 ?
C1 O1 Mn1 129.64(13) . . ?
C12 O2 Mn1 122.03(12) . . ?
C12 O2 Mn1 117.04(11) . 2_666 ?
Mn1 O2 Mn1 96.86(6) . 2_666 ?
C17 S1 Pt1 103.46(7) . . ?
C18 S2 Pt1 105.26(8) . . ?
C19 S3 Pt1 101.97(7) . . ?
C7 N1 C8 120.64(17) . . ?
C7 N1 Mn1 125.63(14) . . ?
C8 N1 Mn1 113.72(13) . . ?
C10 N2 C9 122.03(17) . . ?
C10 N2 Mn1 125.06(14) . . ?
C9 N2 Mn1 112.90(13) . . ?
C19 N5 Mn1 160.55(16) . . ?
O1 C1 C2 118.10(18) . . ?
O1 C1 C6 123.47(18) . . ?
C2 C1 C6 118.43(19) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.00(19) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 119.31(19) . . ?
C5 C6 C7 118.19(19) . . ?
C1 C6 C7 122.49(19) . . ?
N1 C7 C6 125.58(19) . . ?
N1 C7 H7A 117.2 . . ?
C6 C7 H7A 117.2 . . ?
N1 C8 C9 107.90(17) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 107.10(16) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C11 124.17(19) . . ?
N2 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 C10 118.55(19) . . ?
C12 C11 C10 122.25(19) . . ?
O2 C12 C13 118.42(18) . . ?
O2 C12 C11 122.56(18) . . ?
C13 C12 C11 118.96(19) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
N3 C17 S1 176.1(2) . . ?
N4 C18 S2 174.1(2) . . ?
N5 C19 S3 178.16(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 930629'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

# Attachment 'deposit_complex_2.cif'


data_2
#TrackingRef 'deposit_complex_2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H52 Mn2 N10 O10 Pt S6'
_chemical_formula_weight         1522.41

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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0550(4)
_cell_length_b                   14.4443(4)
_cell_length_c                   17.5311(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.720(2)
_cell_angle_gamma                90.00
_cell_volume                     2994.32(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11447
_cell_measurement_theta_min      2.9248
_cell_measurement_theta_max      33.2634

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Rotation method data acquisition using omega and phi scans
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3611
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19663
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5256
_reflns_number_gt                4170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5256
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6212(3) 0.0035(3) 0.3967(3) 0.0279(8) Uani 1 1 d . . .
C2 C 0.6768(3) -0.0827(3) 0.4122(3) 0.0316(9) Uani 1 1 d . . .
C3 C 0.7792(4) -0.0887(3) 0.4205(3) 0.0395(11) Uani 1 1 d . . .
H3 H 0.8142 -0.1459 0.4296 0.047 Uiso 1 1 calc R . .
C4 C 0.8312(4) -0.0083(3) 0.4151(4) 0.0450(12) Uani 1 1 d . . .
H4 H 0.9016 -0.0123 0.4222 0.054 Uiso 1 1 calc R . .
C5 C 0.7797(4) 0.0752(3) 0.3997(3) 0.0421(11) Uani 1 1 d . . .
H5 H 0.8150 0.1278 0.3959 0.050 Uiso 1 1 calc R . .
C6 C 0.6730(3) 0.0833(3) 0.3893(3) 0.0304(9) Uani 1 1 d . . .
C7 C 0.6223(3) 0.1724(3) 0.3712(3) 0.0315(9) Uani 1 1 d . . .
H7 H 0.6633 0.2212 0.3681 0.038 Uiso 1 1 calc R . .
C8 C 0.4815(3) 0.2850(3) 0.3419(3) 0.0275(9) Uani 1 1 d . . .
C9A C 0.5278(4) 0.3579(3) 0.3201(3) 0.0335(10) Uani 0.79(10) 1 d P A 1
H9A H 0.5856 0.3475 0.3102 0.040 Uiso 0.79(10) 1 calc PR A 1
C9B C 0.5278(4) 0.3579(3) 0.3201(3) 0.0335(10) Uani 0.21(10) 1 d P A 2
C10 C 0.4855(4) 0.4457(3) 0.3135(3) 0.0382(11) Uani 1 1 d . . .
H10 H 0.5162 0.4954 0.3002 0.046 Uiso 1 1 calc R A 1
C11 C 0.3980(4) 0.4611(3) 0.3264(3) 0.0395(11) Uani 1 1 d . A .
H11 H 0.3731 0.5213 0.3238 0.047 Uiso 1 1 calc R B 1
C12A C 0.3466(4) 0.3892(3) 0.3432(3) 0.0375(10) Uani 0.79(10) 1 d P A 1
C12B C 0.3466(4) 0.3892(3) 0.3432(3) 0.0375(10) Uani 0.21(10) 1 d P A 2
H12B H 0.2876 0.4002 0.3515 0.045 Uiso 0.21(10) 1 calc PR A 2
C13 C 0.3864(3) 0.2994(3) 0.3473(3) 0.0288(9) Uani 1 1 d . A .
C14 C 0.2389(3) 0.2123(3) 0.3441(3) 0.0298(9) Uani 1 1 d . . .
H14 H 0.1982 0.2673 0.3280 0.036 Uiso 1 1 calc R . .
C15 C 0.1840(3) 0.1320(3) 0.3503(3) 0.0293(9) Uani 1 1 d . . .
C16 C 0.0732(3) 0.1431(3) 0.3311(3) 0.0363(10) Uani 1 1 d . . .
H16 H 0.0401 0.2015 0.3171 0.044 Uiso 1 1 calc R . .
C17 C 0.0146(4) 0.0694(3) 0.3330(3) 0.0410(11) Uani 1 1 d . . .
H17 H -0.0580 0.0778 0.3207 0.049 Uiso 1 1 calc R . .
C18 C 0.0628(4) -0.0191(3) 0.3533(3) 0.0360(11) Uani 1 1 d . . .
H18 H 0.0217 -0.0694 0.3537 0.043 Uiso 1 1 calc R . .
C19 C 0.1699(3) -0.0320(3) 0.3726(3) 0.0294(9) Uani 1 1 d . . .
C20 C 0.2341(3) 0.0441(3) 0.3723(2) 0.0263(9) Uani 1 1 d . . .
C21 C 0.6588(4) -0.2473(3) 0.4179(3) 0.0407(11) Uani 1 1 d . . .
H21A H 0.7303 -0.2581 0.4746 0.049 Uiso 1 1 calc R . .
H21B H 0.6699 -0.2553 0.3683 0.049 Uiso 1 1 calc R . .
C22 C 0.5710(5) -0.3130(3) 0.4084(4) 0.0549(13) Uani 1 1 d . . .
H22A H 0.5599 -0.3035 0.4573 0.082 Uiso 1 1 calc R . .
H22B H 0.5956 -0.3754 0.4103 0.082 Uiso 1 1 calc R . .
H22C H 0.5012 -0.3023 0.3517 0.082 Uiso 1 1 calc R . .
C23 C 0.1638(4) -0.1973(3) 0.3822(3) 0.0456(12) Uani 1 1 d . . .
H23A H 0.0941 -0.1989 0.3228 0.055 Uiso 1 1 calc R . .
H23B H 0.1447 -0.1991 0.4277 0.055 Uiso 1 1 calc R . .
C24 C 0.2366(4) -0.2788(3) 0.3935(4) 0.0570(14) Uani 1 1 d . . .
H24A H 0.2548 -0.2765 0.3481 0.085 Uiso 1 1 calc R . .
H24B H 0.1965 -0.3350 0.3870 0.085 Uiso 1 1 calc R . .
H24C H 0.3049 -0.2769 0.4526 0.085 Uiso 1 1 calc R . .
C25 C 0.2603(4) 0.0510(4) 0.1515(3) 0.0452(12) Uani 1 1 d . . .
C26 C 0.0505(5) 0.1893(5) 0.1169(5) 0.0706(19) Uani 1 1 d . . .
C27 C 0.1180(7) -0.1736(6) 0.1381(6) 0.098(2) Uani 1 1 d . . .
C28A C 0.2538(6) 0.4196(4) 0.3599(5) 0.044(2) Uani 0.694(13) 1 d P A 1
H28A H 0.2621 0.4844 0.3744 0.067 Uiso 0.694(13) 1 calc PR A 1
H28B H 0.2610 0.3848 0.4093 0.067 Uiso 0.694(13) 1 calc PR A 1
H28C H 0.1806 0.4086 0.3062 0.067 Uiso 0.694(13) 1 calc PR A 1
Mn1 Mn 0.43222(5) 0.10408(4) 0.37827(4) 0.02437(14) Uani 1 1 d . . .
N1 N 0.5245(3) 0.1929(2) 0.3585(2) 0.0256(7) Uani 1 1 d . A .
N2 N 0.3397(3) 0.2162(2) 0.3586(2) 0.0268(7) Uani 1 1 d . A .
N3 N 0.3157(3) 0.0801(2) 0.2205(2) 0.0331(8) Uani 1 1 d . A .
N4 N 0.0846(4) 0.2584(3) 0.1337(3) 0.0500(10) Uani 1 1 d . C .
N5 N 0.2083(8) -0.2055(5) 0.1830(5) 0.139(3) Uani 1 1 d . C .
O1 O 0.5229(2) 0.00324(16) 0.38909(18) 0.0268(6) Uani 1 1 d . A .
O2 O 0.3369(2) 0.02687(18) 0.39316(18) 0.0273(6) Uani 1 1 d . A .
O3 O 0.5346(2) 0.13931(19) 0.52341(18) 0.0283(6) Uani 1 1 d D A .
O4 O 0.6182(2) -0.15538(19) 0.4165(2) 0.0349(7) Uani 1 1 d . . .
O5 O 0.2258(2) -0.11467(18) 0.39201(19) 0.0334(7) Uani 1 1 d . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.02763(9) Uani 1 2 d S . .
S1A S 0.19372(13) -0.01314(12) 0.05239(11) 0.0364(5) Uani 0.695(2) 1 d P C 1
S1B S 0.1686(3) 0.0713(4) 0.0320(3) 0.0502(14) Uani 0.305(2) 1 d P C 2
S2A S -0.01290(18) -0.13717(13) 0.06894(13) 0.0534(5) Uani 0.695(2) 1 d P C 1
S2B S 0.0644(3) -0.0428(4) 0.1518(2) 0.0571(14) Uani 0.305(2) 1 d P C 2
S3A S 0.02436(13) 0.06900(12) 0.13185(10) 0.0379(4) Uani 0.695(2) 1 d P C 1
S3B S -0.0765(4) 0.1269(3) 0.0343(3) 0.0544(13) Uani 0.305(2) 1 d P C 2
C28B C 0.6135(15) 0.3480(10) 0.2906(12) 0.049(5) Uani 0.306(13) 1 d P A 2
H28D H 0.6379 0.2848 0.2975 0.074 Uiso 0.306(13) 1 calc PR A 2
H28E H 0.6777 0.3871 0.3278 0.074 Uiso 0.306(13) 1 calc PR A 2
H28F H 0.5780 0.3661 0.2283 0.074 Uiso 0.306(13) 1 calc PR A 2
H1O3 H 0.501(3) 0.121(3) 0.548(3) 0.059 Uiso 1 1 d D . .
H2O3 H 0.598(2) 0.113(3) 0.548(3) 0.059 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.027(2) 0.036(2) 0.0221(19) -0.0058(18) 0.0149(17) -0.0050(19)
C2 0.033(2) 0.040(3) 0.026(2) -0.0001(18) 0.0190(19) -0.0005(19)
C3 0.039(2) 0.047(3) 0.043(3) 0.004(2) 0.029(2) 0.010(2)
C4 0.037(2) 0.057(3) 0.056(3) 0.001(2) 0.036(2) 0.003(2)
C5 0.036(2) 0.049(3) 0.056(3) -0.002(2) 0.034(2) -0.006(2)
C6 0.032(2) 0.036(2) 0.029(2) -0.0029(18) 0.0206(19) -0.0033(18)
C7 0.032(2) 0.035(2) 0.033(2) -0.0073(18) 0.022(2) -0.0107(18)
C8 0.026(2) 0.033(2) 0.021(2) -0.0006(16) 0.0111(17) -0.0051(17)
C9A 0.032(2) 0.036(2) 0.033(2) -0.0003(18) 0.017(2) -0.0091(18)
C9B 0.032(2) 0.036(2) 0.033(2) -0.0003(18) 0.017(2) -0.0091(18)
C10 0.041(2) 0.033(3) 0.036(3) 0.0052(19) 0.018(2) -0.010(2)
C11 0.044(3) 0.026(2) 0.042(3) 0.003(2) 0.019(2) -0.002(2)
C12A 0.037(2) 0.038(3) 0.037(2) 0.003(2) 0.019(2) 0.001(2)
C12B 0.037(2) 0.038(3) 0.037(2) 0.003(2) 0.019(2) 0.001(2)
C13 0.028(2) 0.030(2) 0.023(2) 0.0021(17) 0.0108(18) -0.0044(17)
C14 0.032(2) 0.028(2) 0.029(2) 0.0028(17) 0.0162(19) 0.0029(17)
C15 0.025(2) 0.037(2) 0.028(2) 0.0007(18) 0.0153(18) -0.0002(17)
C16 0.032(2) 0.041(3) 0.039(3) 0.006(2) 0.021(2) 0.0037(19)
C17 0.029(2) 0.053(3) 0.048(3) 0.008(2) 0.026(2) 0.004(2)
C18 0.026(2) 0.046(3) 0.038(2) -0.0003(19) 0.019(2) -0.0097(18)
C19 0.025(2) 0.035(2) 0.028(2) -0.0039(17) 0.0143(18) -0.0037(17)
C20 0.024(2) 0.037(2) 0.018(2) -0.0010(17) 0.0121(17) -0.0057(18)
C21 0.051(3) 0.036(2) 0.046(3) -0.004(2) 0.033(2) 0.005(2)
C22 0.074(4) 0.038(3) 0.064(4) -0.009(2) 0.044(3) -0.003(3)
C23 0.036(2) 0.042(3) 0.054(3) -0.003(2) 0.021(2) -0.019(2)
C24 0.048(3) 0.032(3) 0.081(4) -0.011(3) 0.029(3) -0.014(2)
C25 0.027(2) 0.077(4) 0.032(3) -0.009(3) 0.016(2) -0.011(2)
C26 0.044(3) 0.071(4) 0.106(5) -0.049(4) 0.047(4) -0.020(3)
C27 0.095(5) 0.093(5) 0.106(6) 0.039(5) 0.054(5) 0.029(5)
C28A 0.047(4) 0.025(4) 0.069(5) 0.002(3) 0.037(4) 0.004(3)
Mn1 0.0202(3) 0.0256(3) 0.0268(3) 0.0014(2) 0.0123(3) -0.0036(2)
N1 0.0262(17) 0.0281(18) 0.0217(17) -0.0005(14) 0.0124(14) -0.0054(14)
N2 0.0267(17) 0.0277(17) 0.0244(17) 0.0012(14) 0.0128(15) -0.0044(14)
N3 0.0257(17) 0.041(2) 0.030(2) -0.0005(16) 0.0131(17) -0.0021(15)
N4 0.053(3) 0.042(2) 0.063(3) -0.003(2) 0.037(2) -0.006(2)
N5 0.189(8) 0.128(6) 0.130(6) 0.055(5) 0.106(6) 0.092(6)
O1 0.0233(13) 0.0283(14) 0.0323(15) 0.0007(12) 0.0173(12) -0.0028(12)
O2 0.0192(13) 0.0297(14) 0.0308(15) 0.0025(11) 0.0120(12) -0.0034(11)
O3 0.0255(13) 0.0311(16) 0.0297(15) 0.0000(12) 0.0157(13) -0.0047(12)
O4 0.0394(16) 0.0297(15) 0.0460(18) -0.0011(13) 0.0299(15) 0.0001(13)
O5 0.0288(14) 0.0273(15) 0.0440(17) -0.0028(13) 0.0197(14) -0.0099(12)
Pt1 0.02289(12) 0.03978(14) 0.02089(12) -0.00430(10) 0.01227(9) -0.00797(10)
S1A 0.0234(7) 0.0549(13) 0.0286(8) -0.0105(7) 0.0125(6) -0.0069(7)
S1B 0.034(2) 0.090(4) 0.030(2) -0.016(2) 0.0193(18) -0.027(2)
S2A 0.0666(12) 0.0469(11) 0.0476(11) 0.0042(8) 0.0315(10) -0.0109(9)
S2B 0.039(2) 0.112(4) 0.0179(19) -0.001(2) 0.0136(17) -0.022(2)
S3A 0.0333(8) 0.0544(10) 0.0290(8) -0.0101(7) 0.0189(7) -0.0077(7)
S3B 0.046(2) 0.066(3) 0.052(3) -0.016(2) 0.027(2) -0.004(2)
C28B 0.064(11) 0.033(8) 0.063(11) 0.008(7) 0.042(10) -0.003(8)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.315(5) . ?
C1 C6 1.406(5) . ?
C1 C2 1.415(6) . ?
C2 O4 1.361(5) . ?
C2 C3 1.370(6) . ?
C3 C4 1.401(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(6) . ?
C7 N1 1.302(5) . ?
C7 H7 0.9300 . ?
C8 C9A 1.396(5) . ?
C8 C13 1.405(5) . ?
C8 N1 1.425(5) . ?
C9A C10 1.379(6) . ?
C9A H9A 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12A 1.385(6) . ?
C11 H11 0.9300 . ?
C12A C13 1.398(6) . ?
C12A C28A 1.547(9) . ?
C13 N2 1.434(5) . ?
C14 N2 1.298(5) . ?
C14 C15 1.429(6) . ?
C14 H14 0.9300 . ?
C15 C20 1.402(6) . ?
C15 C16 1.414(5) . ?
C16 C17 1.357(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(6) . ?
C18 H18 0.9300 . ?
C19 O5 1.368(5) . ?
C19 C20 1.424(6) . ?
C20 O2 1.308(5) . ?
C21 O4 1.440(5) . ?
C21 C22 1.493(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O5 1.433(5) . ?
C23 C24 1.500(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N3 1.108(5) . ?
C25 S1A 1.731(5) . ?
C25 S1B 1.793(6) . ?
C26 N4 1.077(6) . ?
C26 S3B 1.816(7) . ?
C26 S3A 1.824(7) . ?
C27 N5 1.168(9) . ?
C27 S2A 1.649(8) . ?
C27 S2B 2.095(10) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
Mn1 O2 1.867(3) . ?
Mn1 O1 1.876(3) . ?
Mn1 N1 1.984(3) . ?
Mn1 N2 1.988(3) . ?
Mn1 O3 2.201(3) . ?
Mn1 N3 2.357(4) . ?
O3 H1O3 0.841(10) . ?
O3 H2O3 0.844(10) . ?
Pt1 S1B 2.357(4) . ?
Pt1 S1B 2.357(4) 3 ?
Pt1 S3B 2.362(4) . ?
Pt1 S3B 2.362(4) 3 ?
Pt1 S1A 2.3642(15) . ?
Pt1 S1A 2.3642(15) 3 ?
Pt1 S3A 2.3660(15) . ?
Pt1 S3A 2.3660(15) 3 ?
Pt1 S2A 2.3782(18) 3 ?
Pt1 S2A 2.3782(18) . ?
Pt1 S2B 2.384(4) 3 ?
Pt1 S2B 2.384(4) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?

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
O1 C1 C6 124.1(4) . . ?
O1 C1 C2 117.3(3) . . ?
C6 C1 C2 118.6(4) . . ?
O4 C2 C3 125.3(4) . . ?
O4 C2 C1 113.7(3) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 118.2(4) . . ?
N1 C7 C6 126.8(4) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9A C8 C13 120.5(4) . . ?
C9A C8 N1 123.4(4) . . ?
C13 C8 N1 116.0(3) . . ?
C10 C9A C8 118.2(4) . . ?
C10 C9A H9A 120.9 . . ?
C8 C9A H9A 120.9 . . ?
C9A C10 C11 121.0(4) . . ?
C9A C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12A 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12A C11 H11 119.1 . . ?
C11 C12A C13 117.7(4) . . ?
C11 C12A C28A 114.7(4) . . ?
C13 C12A C28A 127.5(4) . . ?
C12A C13 C8 120.2(4) . . ?
C12A C13 N2 125.7(4) . . ?
C8 C13 N2 114.1(3) . . ?
N2 C14 C15 126.7(4) . . ?
N2 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C20 C15 C16 119.5(4) . . ?
C20 C15 C14 123.0(3) . . ?
C16 C15 C14 117.5(4) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 O5 126.0(4) . . ?
C18 C19 C20 120.7(4) . . ?
O5 C19 C20 113.2(3) . . ?
O2 C20 C15 124.3(4) . . ?
O2 C20 C19 117.3(4) . . ?
C15 C20 C19 118.3(4) . . ?
O4 C21 C22 106.7(4) . . ?
O4 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O4 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 108.1(4) . . ?
O5 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 S1A 168.0(5) . . ?
N3 C25 S1B 148.3(5) . . ?
N4 C26 S3B 141.1(6) . . ?
N4 C26 S3A 159.8(7) . . ?
S3B C26 S3A 56.9(2) . . ?
N5 C27 S2A 174.7(9) . . ?
N5 C27 S2B 127.3(8) . . ?
S2A C27 S2B 58.0(3) . . ?
O2 Mn1 O1 91.23(11) . . ?
O2 Mn1 N1 175.83(12) . . ?
O1 Mn1 N1 92.70(12) . . ?
O2 Mn1 N2 93.40(12) . . ?
O1 Mn1 N2 174.49(12) . . ?
N1 Mn1 N2 82.60(13) . . ?
O2 Mn1 O3 92.66(11) . . ?
O1 Mn1 O3 94.52(11) . . ?
N1 Mn1 O3 88.41(11) . . ?
N2 Mn1 O3 88.24(12) . . ?
O2 Mn1 N3 88.87(12) . . ?
O1 Mn1 N3 90.43(12) . . ?
N1 Mn1 N3 89.71(12) . . ?
N2 Mn1 N3 86.69(12) . . ?
O3 Mn1 N3 174.78(11) . . ?
C7 N1 C8 122.7(3) . . ?
C7 N1 Mn1 123.6(3) . . ?
C8 N1 Mn1 113.2(2) . . ?
C14 N2 C13 122.9(3) . . ?
C14 N2 Mn1 122.7(3) . . ?
C13 N2 Mn1 113.7(2) . . ?
C25 N3 Mn1 165.8(4) . . ?
C1 O1 Mn1 128.9(2) . . ?
C20 O2 Mn1 127.9(3) . . ?
Mn1 O3 H1O3 109(3) . . ?
Mn1 O3 H2O3 110(3) . . ?
H1O3 O3 H2O3 108.5(17) . . ?
C2 O4 C21 117.8(3) . . ?
C19 O5 C23 117.9(3) . . ?
S1B Pt1 S1B 180.0(3) . 3 ?
S1B Pt1 S3B 97.91(17) . . ?
S1B Pt1 S3B 82.09(17) 3 . ?
S1B Pt1 S3B 82.09(17) . 3 ?
S1B Pt1 S3B 97.91(17) 3 3 ?
S3B Pt1 S3B 180.0(2) . 3 ?
S1B Pt1 S1A 31.12(13) . . ?
S1B Pt1 S1A 148.88(13) 3 . ?
S3B Pt1 S1A 123.40(11) . . ?
S3B Pt1 S1A 56.60(11) 3 . ?
S1B Pt1 S1A 148.88(13) . 3 ?
S1B Pt1 S1A 31.12(13) 3 3 ?
S3B Pt1 S1A 56.60(11) . 3 ?
S3B Pt1 S1A 123.40(11) 3 3 ?
S1A Pt1 S1A 180.00(9) . 3 ?
S1B Pt1 S3A 89.27(10) . . ?
S1B Pt1 S3A 90.73(10) 3 . ?
S3B Pt1 S3A 43.07(12) . . ?
S3B Pt1 S3A 136.93(12) 3 . ?
S1A Pt1 S3A 97.25(5) . . ?
S1A Pt1 S3A 82.75(5) 3 . ?
S1B Pt1 S3A 90.73(10) . 3 ?
S1B Pt1 S3A 89.27(10) 3 3 ?
S3B Pt1 S3A 136.93(12) . 3 ?
S3B Pt1 S3A 43.07(12) 3 3 ?
S1A Pt1 S3A 82.75(5) . 3 ?
S1A Pt1 S3A 97.25(5) 3 3 ?
S3A Pt1 S3A 180.00(7) . 3 ?
S1B Pt1 S2A 54.12(14) . 3 ?
S1B Pt1 S2A 125.88(14) 3 3 ?
S3B Pt1 S2A 69.70(13) . 3 ?
S3B Pt1 S2A 110.30(13) 3 3 ?
S1A Pt1 S2A 82.89(7) . 3 ?
S1A Pt1 S2A 97.11(7) 3 3 ?
S3A Pt1 S2A 97.76(6) . 3 ?
S3A Pt1 S2A 82.24(6) 3 3 ?
S1B Pt1 S2A 125.88(14) . . ?
S1B Pt1 S2A 54.12(14) 3 . ?
S3B Pt1 S2A 110.30(13) . . ?
S3B Pt1 S2A 69.70(13) 3 . ?
S1A Pt1 S2A 97.11(7) . . ?
S1A Pt1 S2A 82.89(7) 3 . ?
S3A Pt1 S2A 82.24(6) . . ?
S3A Pt1 S2A 97.76(6) 3 . ?
S2A Pt1 S2A 180.00(10) 3 . ?
S1B Pt1 S2B 83.02(14) . 3 ?
S1B Pt1 S2B 96.98(14) 3 3 ?
S3B Pt1 S2B 97.64(18) . 3 ?
S3B Pt1 S2B 82.36(18) 3 3 ?
S1A Pt1 S2B 96.71(11) . 3 ?
S1A Pt1 S2B 83.29(11) 3 3 ?
S3A Pt1 S2B 138.48(15) . 3 ?
S3A Pt1 S2B 41.52(15) 3 3 ?
S2A Pt1 S2B 45.86(14) 3 3 ?
S2A Pt1 S2B 134.14(14) . 3 ?
S1B Pt1 S2B 96.98(14) . . ?
S1B Pt1 S2B 83.02(14) 3 . ?
S3B Pt1 S2B 82.36(18) . . ?
S3B Pt1 S2B 97.64(18) 3 . ?
S1A Pt1 S2B 83.29(11) . . ?
S1A Pt1 S2B 96.71(11) 3 . ?
S3A Pt1 S2B 41.52(15) . . ?
S3A Pt1 S2B 138.48(15) 3 . ?
S2A Pt1 S2B 134.14(14) 3 . ?
S2A Pt1 S2B 45.86(14) . . ?
S2B Pt1 S2B 180.0(3) 3 . ?
C25 S1A Pt1 103.35(16) . . ?
C25 S1B Pt1 101.6(2) . . ?
C27 S2A Pt1 106.1(3) . . ?
C27 S2B Pt1 92.8(3) . . ?
C26 S3A Pt1 101.3(2) . . ?
C26 S3B Pt1 101.6(2) . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O4 0.5(5) . . . . ?
C6 C1 C2 O4 -178.9(3) . . . . ?
O1 C1 C2 C3 179.7(4) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
O4 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
O1 C1 C6 C7 -1.2(6) . . . . ?
C2 C1 C6 C7 178.2(4) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
C1 C6 C7 N1 -0.5(6) . . . . ?
C5 C6 C7 N1 179.0(4) . . . . ?
C13 C8 C9A C10 6.8(6) . . . . ?
N1 C8 C9A C10 -174.3(4) . . . . ?
C8 C9A C10 C11 -1.3(6) . . . . ?
C9A C10 C11 C12A -2.3(7) . . . . ?
C10 C11 C12A C13 0.3(7) . . . . ?
C10 C11 C12A C28A 177.6(5) . . . . ?
C11 C12A C13 C8 5.2(6) . . . . ?
C28A C12A C13 C8 -171.7(5) . . . . ?
C11 C12A C13 N2 -176.2(4) . . . . ?
C28A C12A C13 N2 7.0(7) . . . . ?
C9A C8 C13 C12A -8.9(6) . . . . ?
N1 C8 C13 C12A 172.1(3) . . . . ?
C9A C8 C13 N2 172.3(3) . . . . ?
N1 C8 C13 N2 -6.7(5) . . . . ?
N2 C14 C15 C20 -1.1(7) . . . . ?
N2 C14 C15 C16 -179.7(4) . . . . ?
C20 C15 C16 C17 -0.6(6) . . . . ?
C14 C15 C16 C17 178.0(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 O5 -178.9(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C16 C15 C20 O2 -178.3(4) . . . . ?
C14 C15 C20 O2 3.2(6) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C14 C15 C20 C19 -177.2(4) . . . . ?
C18 C19 C20 O2 178.6(4) . . . . ?
O5 C19 C20 O2 -2.4(5) . . . . ?
C18 C19 C20 C15 -1.0(6) . . . . ?
O5 C19 C20 C15 178.0(4) . . . . ?
C6 C7 N1 C8 179.0(4) . . . . ?
C6 C7 N1 Mn1 8.6(6) . . . . ?
C9A C8 N1 C7 13.2(6) . . . . ?
C13 C8 N1 C7 -167.9(4) . . . . ?
C9A C8 N1 Mn1 -175.5(3) . . . . ?
C13 C8 N1 Mn1 3.5(4) . . . . ?
O1 Mn1 N1 C7 -11.3(3) . . . . ?
N2 Mn1 N1 C7 171.5(3) . . . . ?
O3 Mn1 N1 C7 83.1(3) . . . . ?
N3 Mn1 N1 C7 -101.8(3) . . . . ?
O1 Mn1 N1 C8 177.4(2) . . . . ?
N2 Mn1 N1 C8 0.3(2) . . . . ?
O3 Mn1 N1 C8 -88.2(2) . . . . ?
N3 Mn1 N1 C8 87.0(2) . . . . ?
C15 C14 N2 C13 177.4(4) . . . . ?
C15 C14 N2 Mn1 8.0(6) . . . . ?
C12A C13 N2 C14 17.7(6) . . . . ?
C8 C13 N2 C14 -163.6(4) . . . . ?
C12A C13 N2 Mn1 -172.0(3) . . . . ?
C8 C13 N2 Mn1 6.8(4) . . . . ?
O2 Mn1 N2 C14 -12.3(3) . . . . ?
N1 Mn1 N2 C14 166.5(3) . . . . ?
O3 Mn1 N2 C14 -104.9(3) . . . . ?
N3 Mn1 N2 C14 76.4(3) . . . . ?
O2 Mn1 N2 C13 177.4(3) . . . . ?
N1 Mn1 N2 C13 -3.8(2) . . . . ?
O3 Mn1 N2 C13 84.8(3) . . . . ?
N3 Mn1 N2 C13 -94.0(3) . . . . ?
S1A C25 N3 Mn1 -45(3) . . . . ?
S1B C25 N3 Mn1 169.3(8) . . . . ?
O2 Mn1 N3 C25 -39.6(14) . . . . ?
O1 Mn1 N3 C25 51.6(14) . . . . ?
N1 Mn1 N3 C25 144.3(14) . . . . ?
N2 Mn1 N3 C25 -133.1(14) . . . . ?
C6 C1 O1 Mn1 -6.3(5) . . . . ?
C2 C1 O1 Mn1 174.3(3) . . . . ?
O2 Mn1 O1 C1 -170.8(3) . . . . ?
N1 Mn1 O1 C1 10.6(3) . . . . ?
O3 Mn1 O1 C1 -78.0(3) . . . . ?
N3 Mn1 O1 C1 100.3(3) . . . . ?
C15 C20 O2 Mn1 -13.0(5) . . . . ?
C19 C20 O2 Mn1 167.4(3) . . . . ?
O1 Mn1 O2 C20 -161.9(3) . . . . ?
N2 Mn1 O2 C20 15.1(3) . . . . ?
O3 Mn1 O2 C20 103.5(3) . . . . ?
N3 Mn1 O2 C20 -71.5(3) . . . . ?
C3 C2 O4 C21 -8.5(6) . . . . ?
C1 C2 O4 C21 170.5(4) . . . . ?
C22 C21 O4 C2 -171.6(4) . . . . ?
C18 C19 O5 C23 7.2(6) . . . . ?
C20 C19 O5 C23 -171.7(4) . . . . ?
C24 C23 O5 C19 171.7(4) . . . . ?
N3 C25 S1A Pt1 138(2) . . . . ?
S1B C25 S1A Pt1 -68.0(2) . . . . ?
S1B Pt1 S1A C25 66.1(3) . . . . ?
S1B Pt1 S1A C25 -113.9(3) 3 . . . ?
S3B Pt1 S1A C25 26.8(2) . . . . ?
S3B Pt1 S1A C25 -153.2(2) 3 . . . ?
S3A Pt1 S1A C25 -10.3(2) . . . . ?
S3A Pt1 S1A C25 169.7(2) 3 . . . ?
S2A Pt1 S1A C25 86.7(2) 3 . . . ?
S2A Pt1 S1A C25 -93.3(2) . . . . ?
S2B Pt1 S1A C25 130.5(2) 3 . . . ?
S2B Pt1 S1A C25 -49.5(2) . . . . ?
N3 C25 S1B Pt1 -122.6(7) . . . . ?
S1A C25 S1B Pt1 67.5(2) . . . . ?
S1B Pt1 S1B C25 -169(100) 3 . . . ?
S3B Pt1 S1B C25 86.4(3) . . . . ?
S3B Pt1 S1B C25 -93.6(3) 3 . . . ?
S1A Pt1 S1B C25 -61.3(3) . . . . ?
S1A Pt1 S1B C25 118.7(3) 3 . . . ?
S3A Pt1 S1B C25 44.1(3) . . . . ?
S3A Pt1 S1B C25 -135.9(3) 3 . . . ?
S2A Pt1 S1B C25 144.2(3) 3 . . . ?
S2A Pt1 S1B C25 -35.8(3) . . . . ?
S2B Pt1 S1B C25 -176.8(3) 3 . . . ?
S2B Pt1 S1B C25 3.2(3) . . . . ?
S2B C27 S2A Pt1 59.4(2) . . . . ?
S1B Pt1 S2A C27 -2.9(4) . . . . ?
S1B Pt1 S2A C27 177.1(4) 3 . . . ?
S3B Pt1 S2A C27 -119.5(4) . . . . ?
S3B Pt1 S2A C27 60.5(4) 3 . . . ?
S1A Pt1 S2A C27 10.1(3) . . . . ?
S1A Pt1 S2A C27 -169.9(3) 3 . . . ?
S3A Pt1 S2A C27 -86.3(3) . . . . ?
S3A Pt1 S2A C27 93.7(3) 3 . . . ?
S2A Pt1 S2A C27 149(100) 3 . . . ?
S2B Pt1 S2A C27 116.7(4) 3 . . . ?
S2B Pt1 S2A C27 -63.3(4) . . . . ?
N5 C27 S2B Pt1 124.0(8) . . . . ?
S2A C27 S2B Pt1 -55.7(2) . . . . ?
S1B Pt1 S2B C27 -92.2(3) . . . . ?
S1B Pt1 S2B C27 87.8(3) 3 . . . ?
S3B Pt1 S2B C27 170.7(3) . . . . ?
S3B Pt1 S2B C27 -9.3(3) 3 . . . ?
S1A Pt1 S2B C27 -64.2(3) . . . . ?
S1A Pt1 S2B C27 115.8(3) 3 . . . ?
S3A Pt1 S2B C27 -173.1(3) . . . . ?
S3A Pt1 S2B C27 6.9(3) 3 . . . ?
S2A Pt1 S2B C27 -137.4(3) 3 . . . ?
S2A Pt1 S2B C27 42.6(3) . . . . ?
S2B Pt1 S2B C27 87(41) 3 . . . ?
N4 C26 S3A Pt1 -146.0(14) . . . . ?
S3B C26 S3A Pt1 57.5(2) . . . . ?
S1B Pt1 S3A C26 49.7(2) . . . . ?
S1B Pt1 S3A C26 -130.3(2) 3 . . . ?
S3B Pt1 S3A C26 -52.7(2) . . . . ?
S3B Pt1 S3A C26 127.3(2) 3 . . . ?
S1A Pt1 S3A C26 79.85(19) . . . . ?
S1A Pt1 S3A C26 -100.15(19) 3 . . . ?
S3A Pt1 S3A C26 -96(54) 3 . . . ?
S2A Pt1 S3A C26 -3.91(19) 3 . . . ?
S2A Pt1 S3A C26 176.09(19) . . . . ?
S2B Pt1 S3A C26 -28.9(2) 3 . . . ?
S2B Pt1 S3A C26 151.1(2) . . . . ?
N4 C26 S3B Pt1 134.9(8) . . . . ?
S3A C26 S3B Pt1 -57.74(19) . . . . ?
S1B Pt1 S3B C26 -27.2(3) . . . . ?
S1B Pt1 S3B C26 152.8(3) 3 . . . ?
S3B Pt1 S3B C26 167(100) 3 . . . ?
S1A Pt1 S3B C26 -7.9(4) . . . . ?
S1A Pt1 S3B C26 172.1(4) 3 . . . ?
S3A Pt1 S3B C26 53.1(3) . . . . ?
S3A Pt1 S3B C26 -126.9(3) 3 . . . ?
S2A Pt1 S3B C26 -74.2(3) 3 . . . ?
S2A Pt1 S3B C26 105.8(3) . . . . ?
S2B Pt1 S3B C26 -111.2(3) 3 . . . ?
S2B Pt1 S3B C26 68.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.099


_database_code_depnum_ccdc_archive 'CCDC 930630'