# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef 'chugaev_Gautier2.txt'

_audit_creation_date             11-03-21
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITL'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E.
;
_publ_contact_author_name        'Arnaud Gautier'
_publ_contact_author_address     
;
Laboratoire SEESIB,
UMR CNRS 6504,
Universite Blaise Pascal,
24 Avenue des Landais,
63177 Aubieere
France
;

_publ_contact_author_fax         '(33) 4 73 40 76 46'
_publ_contact_author_phone       '(33) 4 73 40 77 17'
_publ_contact_author_email       Arnaud.Gautier@univ-bpclermont.fr

_publ_section_title              
# Title of paper - generally just the systematic or trivial name
; Dalton trans
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
_publ_author_address

G.Alves
;
Laboratoire Gred,
Universite Blaise Pascal,
24 Avenue des Landais,
63177 Aubiere
France
;
M.El-Ghozzi
;
Laboratoire des Mat\'eriaux Inorganiques,
UMR CNRS 6002,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;
D.Avignant
;
Laboratoire des Mat\'eriaux Inorganiques,
UMR CNRS 6002,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;
B.Legeret
;
Laboratoire SEESIB,
UMR CNRS 6504,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;
l.Nauton
;
Laboratoire SEESIB,
UMR CNRS 6504,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;
F.Cisnetti
;
Laboratoire SEESIB,
UMR CNRS 6504,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;
;
A.Gautier
;
;
Laboratoire SEESIB,
UMR CNRS 6504,
Universit\'e Blaise Pascal,
24 Avenue des Landais,
63177 Aubi\`ere
France
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

data_1
_database_code_depnum_ccdc_archive 'CCDC 820335'
#TrackingRef 'chugaev_Gautier2.txt'

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   18.1852(6)
_cell_length_b                   11.5308(4)
_cell_length_c                   12.0790(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.628(2)
_cell_angle_gamma                90
_cell_volume                     2489.39(15)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

# Given Formula = C14 H34 Cl2 N4 O1 Pt1 S2
# Dc = 3.23 Fooo = 1188.00 Mu = 120.55 M = 604.58
# Found Formula = C6.50 H15.50 Cl1 N2 O1 Pt0.50 S1
# Dc = 1.62 FOOO = 1188.00 Mu = 60.31 M = 302.77

_chemical_formula_sum            'C6.50 H15.50 Cl1 N2 O1 Pt0.50 S1'
_chemical_formula_moiety         'C6.50 H15.50 Cl1 N2 O1 Pt0.50 S1'
_chemical_compound_source        ?
_chemical_formula_weight         302.77

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    6.031

# Sheldrick geometric approximatio 1.00 1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            19827
_reflns_number_total             5420
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 5420
# Theoretical number of reflections is about 10921

_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         35.035
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        33.633
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -29
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.39
_oxford_diffrn_Wilson_scale      583.66

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.21
_refine_diff_density_max         1.08

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>4.0\s(I)
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_number_parameters     133
_oxford_refine_ls_R_factor_ref   0.0261
_refine_ls_wR_factor_ref         0.0268
_refine_ls_goodness_of_fit_ref   1.0822
_refine_ls_shift/su_max          0.0004177
_refine_ls_shift/su_mean         0.0000239

# The values computed from all data
_oxford_reflns_number_all        5407
_refine_ls_R_factor_all          0.0443
_refine_ls_wR_factor_all         0.0384

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                4209
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_gt          0.0284

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.173 0.954E-01 0.832E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined data collection reference

User defined data reduction

User defined cell refinement

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.699299(10) 0.2500 0.0370 1.0000 Uani S T . . . .
C3 C 0.57075(14) 0.82837(19) 0.2712(2) 0.0370 1.0000 Uani . . . . . .
N4 N 0.53866(12) 0.93283(17) 0.2608(2) 0.0436 1.0000 Uani . . . . . .
N5 N 0.64399(12) 0.81422(17) 0.2952(2) 0.0444 1.0000 Uani . . . . . .
C6 C 0.70737(14) 0.8952(3) 0.3068(3) 0.0514 1.0000 Uani . . . . . .
C7 C 0.7748(2) 0.8204(4) 0.2999(6) 0.0925 1.0000 Uani . . . . . .
C8 C 0.6956(2) 0.9840(4) 0.2128(4) 0.0764 1.0000 Uani . . . . . .
C9 C 0.7173(3) 0.9526(5) 0.4211(5) 0.0948 1.0000 Uani . . . . . .
Cl2 Cl 0.40566(5) 0.55570(6) 0.22324(11) 0.0728 1.0000 Uani . . . . . .
S3 S 0.44348(8) 0.80066(11) 0.54408(13) 0.0684 0.7500 Uani . . . . . .
S4 S 0.4383(2) 0.7523(3) 0.6270(3) 0.0555 0.2500 Uani . . . . . .
C10 C 0.3775(5) 0.6870(5) 0.5096(6) 0.0894 0.7500 Uani . . . . . .
C14 C 0.5213(5) 0.7092(8) 0.5852(8) 0.1177 0.7500 Uani . . . . . .
O11 O 0.4254(3) 0.8462(4) 0.6548(5) 0.0797 0.7500 Uani . . . . . .
O12 O 0.4264(9) 0.8805(9) 0.5990(14) 0.0734 0.2500 Uani . . . . . .
H71 H 0.8190 0.8675 0.3085 0.1388 1.0000 Uiso R . . . . .
H72 H 0.7807 0.7637 0.3591 0.1391 1.0000 Uiso R . . . . .
H73 H 0.7671 0.7812 0.2279 0.1391 1.0000 Uiso R . . . . .
H81 H 0.7416 1.0235 0.2102 0.1150 1.0000 Uiso R . . . . .
H82 H 0.6585 1.0392 0.2248 0.1150 1.0000 Uiso R . . . . .
H83 H 0.6791 0.9448 0.1424 0.1151 1.0000 Uiso R . . . . .
H91 H 0.7609 1.0001 0.4320 0.1419 1.0000 Uiso R . . . . .
H92 H 0.7229 0.8942 0.4781 0.1421 1.0000 Uiso R . . . . .
H93 H 0.6742 0.9991 0.4253 0.1418 1.0000 Uiso R . . . . .
H51 H 0.6573 0.7425 0.3023 0.0534 1.0000 Uiso R . . . . .
H101 H 0.3928 0.6663 0.4411 0.1342 0.7500 Uiso R . . . . .
H102 H 0.3785 0.6158 0.5497 0.1341 0.7500 Uiso R . . . . .
H103 H 0.3280 0.7189 0.4976 0.1341 0.7500 Uiso R . . . . .
H141 H 0.5222 0.6757 0.5130 0.1770 0.7500 Uiso R . . . . .
H142 H 0.5630 0.7596 0.6093 0.1770 0.7500 Uiso R . . . . .
H143 H 0.5248 0.6445 0.6353 0.1771 0.7500 Uiso R . . . . .
H41 H 0.5670 1.0025 0.2678 0.0524 1.0000 Uiso R . . . . .
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 0.03163(6) 0.02222(5) 0.06042(10) 0.0000 0.01687(5) 0.0000
C3 0.0356(10) 0.0249(8) 0.0521(14) 0.0012(8) 0.0124(10) 0.0024(7)
N4 0.0334(9) 0.0238(8) 0.0733(16) -0.0003(9) 0.0087(10) 0.0006(7)
N5 0.0306(8) 0.0268(9) 0.0763(16) 0.0057(9) 0.0111(9) -0.0004(7)
C6 0.0312(10) 0.0361(11) 0.086(2) 0.0043(13) 0.0072(12) -0.0040(9)
C7 0.0378(15) 0.057(2) 0.187(6) 0.016(3) 0.031(2) 0.0025(14)
C8 0.0513(17) 0.062(2) 0.116(3) 0.036(2) 0.0162(19) -0.0122(16)
C9 0.085(3) 0.085(3) 0.100(4) -0.021(3) -0.019(3) -0.013(3)
Cl2 0.0464(4) 0.0297(3) 0.1459(9) -0.0106(4) 0.0273(5) -0.0098(3)
S3 0.0679(7) 0.0459(5) 0.0852(8) 0.0025(6) -0.0023(6) -0.0009(5)
S4 0.080(2) 0.0367(13) 0.0473(16) -0.0067(12) 0.0064(15) -0.0078(14)
C10 0.123(6) 0.063(3) 0.079(4) -0.020(3) 0.010(4) -0.035(3)
C14 0.095(5) 0.145(8) 0.106(5) -0.015(5) -0.001(4) 0.065(5)
O11 0.087(3) 0.045(2) 0.105(4) -0.017(2) 0.012(3) -0.002(2)
O12 0.087(8) 0.028(5) 0.100(11) -0.004(5) 0.003(8) 0.013(5)

_refine_ls_extinction_coef       45(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.06720(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Cl2 5_655 2.3632(7) yes
Pt1 . C3 5_655 1.953(2) yes
Pt1 . C3 . 1.953(2) yes
Pt1 . Cl2 . 2.3632(7) yes
C3 . N4 . 1.334(3) yes
C3 . N5 . 1.320(3) yes
N4 . N4 5_655 1.382(4) yes
N4 . H41 . 0.950 no
N5 . C6 . 1.470(3) yes
N5 . H51 . 0.862 no
C6 . C7 . 1.514(5) yes
C6 . C8 . 1.515(5) yes
C6 . C9 . 1.511(6) yes
C7 . H71 . 0.960 no
C7 . H72 . 0.961 no
C7 . H73 . 0.967 no
C8 . H81 . 0.958 no
C8 . H82 . 0.958 no
C8 . H83 . 0.961 no
C9 . H91 . 0.953 no
C9 . H92 . 0.955 no
C9 . H93 . 0.959 no
S3 . C10 . 1.774(6) yes
S3 . C14 . 1.761(7) yes
S3 . O11 . 1.528(6) yes
S4 . C10 . 1.795(7) yes
S4 . C14 . 1.749(9) yes
S4 . O12 . 1.523(12) yes
C10 . H101 . 0.951 no
C10 . H102 . 0.951 no
C10 . H103 . 0.958 no
C14 . H141 . 0.956 no
C14 . H142 . 0.958 no
C14 . H143 . 0.955 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 5_655 Pt1 . C3 5_655 174.82(7) yes
Cl2 5_655 Pt1 . C3 . 94.13(7) yes
C3 5_655 Pt1 . C3 . 80.71(14) yes
Cl2 5_655 Pt1 . Cl2 . 91.04(4) yes
C3 5_655 Pt1 . Cl2 . 94.13(7) yes
C3 . Pt1 . Cl2 . 174.82(7) yes
Pt1 . C3 . N4 . 114.17(17) yes
Pt1 . C3 . N5 . 123.24(17) yes
N4 . C3 . N5 . 122.6(2) yes
N4 5_655 N4 . C3 . 115.46(14) yes
N4 5_655 N4 . H41 . 122.3 no
C3 . N4 . H41 . 122.3 no
C3 . N5 . C6 . 133.2(2) yes
C3 . N5 . H51 . 113.2 no
C6 . N5 . H51 . 113.6 no
N5 . C6 . C7 . 105.2(3) yes
N5 . C6 . C8 . 111.0(3) yes
C7 . C6 . C8 . 110.3(4) yes
N5 . C6 . C9 . 109.0(3) yes
C7 . C6 . C9 . 109.8(4) yes
C8 . C6 . C9 . 111.4(4) yes
C6 . C7 . H71 . 110.0 no
C6 . C7 . H72 . 109.1 no
H71 . C7 . H72 . 109.1 no
C6 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 110.0 no
H72 . C7 . H73 . 109.2 no
C6 . C8 . H81 . 110.1 no
C6 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 109.5 no
C6 . C8 . H83 . 108.8 no
H81 . C8 . H83 . 109.0 no
H82 . C8 . H83 . 109.4 no
C6 . C9 . H91 . 109.5 no
C6 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 109.2 no
C6 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.9 no
H92 . C9 . H93 . 109.5 no
C10 . S3 . C14 . 95.6(5) yes
C10 . S3 . O11 . 102.3(3) yes
C14 . S3 . O11 . 104.5(4) yes
C10 . S4 . C14 . 95.2(5) yes
C10 . S4 . O12 . 100.9(6) yes
C14 . S4 . O12 . 107.9(8) yes
S4 . C10 . S3 . 38.10(17) yes
S4 . C10 . H101 . 123.8 no
S3 . C10 . H101 . 95.5 no
S4 . C10 . H102 . 90.5 no
S3 . C10 . H102 . 124.7 no
H101 . C10 . H102 . 104.1 no
S4 . C10 . H103 . 112.5 no
S3 . C10 . H103 . 109.1 no
H101 . C10 . H103 . 112.5 no
H102 . C10 . H103 . 109.8 no
S3 . C14 . S4 . 38.8(2) yes
S3 . C14 . H141 . 97.6 no
S4 . C14 . H141 . 122.6 no
S3 . C14 . H142 . 105.8 no
S4 . C14 . H142 . 114.6 no
H141 . C14 . H142 . 112.2 no
S3 . C14 . H143 . 127.1 no
S4 . C14 . H143 . 90.0 no
H141 . C14 . H143 . 104.6 no
H142 . C14 . H143 . 108.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 . H93 . O11 2_676 152 0.96 2.60 3.476(8) yes
C9 . H93 . O12 2_676 169 0.96 2.27 3.218(8) yes
N4 . H41 . O11 2_676 141 0.95 1.97 2.778(8) yes
N4 . H41 . O12 2_676 125 0.95 2.09 2.740(8) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 21/03/11 at 12:51:53
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE N ( 4,X'S) H ( 41,X'S)
RIDE N ( 5,X'S) H ( 51,X'S)
RIDE C ( 7,X'S) H ( 71,X'S) H ( 72,X'S) H ( 73,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S) H ( 83,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S) H ( 93,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S) H ( 103,X'S)
RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 21/03/11 at 12:51:53
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;