# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/cc69cd7
_database_code_depnum_ccdc_archive 'CCDC 187748'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic035405+ 2004
_audit_update_record             
;
2002-06-13 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Br N5 Pt S4'
_chemical_formula_weight         724.58

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'
Br Br -0.2901 2.4595 '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           ?
_symmetry_space_group_name_H-M   ?

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                   12.181(2)
_cell_length_b                   26.728(5)
_cell_length_c                   7.4012(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.71(3)
_cell_angle_gamma                90.00
_cell_volume                     2340.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    8.076
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14676
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4087
_reflns_number_gt                2717
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² 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/[σ²(Fo²)+(0.0033P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.000470(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4087
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0373
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.77159(2) 0.772820(9) 0.04168(4) 0.05644(8) Uani 1 1 d . . .
S1 S 0.62660(11) 0.71880(6) -0.0586(2) 0.0636(5) Uani 1 1 d . . .
S2 S 0.89049(12) 0.70731(6) 0.1189(2) 0.0646(5) Uani 1 1 d . . .
S3 S 0.65820(13) 0.84004(6) -0.0517(3) 0.0660(5) Uani 1 1 d . . .
S4 S 0.91922(13) 0.82455(6) 0.1451(2) 0.0698(5) Uani 1 1 d . . .
N1 N 0.5631(5) 0.5851(2) -0.1266(9) 0.097(2) Uani 1 1 d . . .
N2 N 0.9051(5) 0.5716(2) 0.1078(9) 0.097(2) Uani 1 1 d . . .
N3 N 0.6691(5) 0.9761(2) -0.1080(10) 0.104(2) Uani 1 1 d . . .
N4 N 1.0106(6) 0.9526(2) 0.1558(9) 0.113(2) Uani 1 1 d . . .
C1 C 0.6198(6) 0.6184(3) -0.0786(10) 0.071(2) Uani 1 1 d . . .
C2 C 0.6920(5) 0.6620(2) -0.0232(8) 0.0566(17) Uani 1 1 d . . .
C3 C 0.8051(5) 0.6568(2) 0.0515(9) 0.0538(17) Uani 1 1 d . . .
C4 C 0.8586(5) 0.6094(3) 0.0806(9) 0.072(2) Uani 1 1 d . . .
C5 C 0.7074(6) 0.9380(3) -0.0590(10) 0.078(2) Uani 1 1 d . . .
C6 C 0.7517(5) 0.8891(2) -0.0013(9) 0.0652(19) Uani 1 1 d . . .
C7 C 0.8624(5) 0.8821(2) 0.0830(9) 0.0627(18) Uani 1 1 d . . .
C8 C 0.9414(6) 0.9225(3) 0.1217(10) 0.078(2) Uani 1 1 d . . .
Br1 Br 0.24512(9) 0.83038(2) 0.50455(10) 0.1050(3) Uani 1 1 d . . .
C14 C 0.2819(7) 0.6018(2) 0.5589(10) 0.0814(19) Uani 1 1 d . . .
H14A H 0.3512 0.5938 0.6498 0.098 Uiso 1 1 calc R . .
H14B H 0.2190 0.5904 0.6076 0.098 Uiso 1 1 calc R . .
C20 C 0.3674(5) 0.6874(3) 0.5792(9) 0.074(2) Uani 1 1 d . . .
H20A H 0.4381 0.6725 0.6188 0.089 Uiso 1 1 calc R . .
N5 N 0.2806(4) 0.57450(15) 0.3820(7) 0.0633(13) Uani 1 1 d . . .
C17 C 0.1626(5) 0.7318(3) 0.4602(8) 0.0745(18) Uani 1 1 d . . .
H17A H 0.0924 0.7471 0.4201 0.089 Uiso 1 1 calc R . .
C16 C 0.1693(5) 0.6799(3) 0.4678(9) 0.0665(19) Uani 1 1 d . . .
H16A H 0.1045 0.6605 0.4301 0.080 Uiso 1 1 calc R . .
C19 C 0.3607(6) 0.7376(3) 0.5697(9) 0.078(2) Uani 1 1 d . . .
H19A H 0.4259 0.7569 0.6032 0.093 Uiso 1 1 calc R . .
C11 C 0.2806(11) 0.5284(2) 0.0544(13) 0.100(2) Uani 1 1 d . . .
H11A H 0.2801 0.5129 -0.0583 0.120 Uiso 1 1 calc R . .
C18 C 0.2559(6) 0.76045(19) 0.5097(8) 0.0632(17) Uani 1 1 d . . .
C15 C 0.2739(6) 0.65741(19) 0.5326(9) 0.0576(14) Uani 1 1 d . . .
C13 C 0.1835(5) 0.5581(2) 0.2708(11) 0.081(2) Uani 1 1 d . . .
H13A H 0.1159 0.5629 0.3060 0.097 Uiso 1 1 calc R . .
C9 C 0.3778(6) 0.5678(2) 0.3297(11) 0.080(2) Uani 1 1 d . . .
H9A H 0.4451 0.5792 0.4065 0.096 Uiso 1 1 calc R . .
C12 C 0.1830(8) 0.5350(3) 0.1099(13) 0.098(3) Uani 1 1 d . . .
H12A H 0.1152 0.5234 0.0356 0.118 Uiso 1 1 calc R . .
C10 C 0.3801(7) 0.5449(3) 0.1680(14) 0.100(2) Uani 1 1 d . . .
H10A H 0.4482 0.5405 0.1338 0.119 Uiso 1 1 calc R . .


_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 S4 2.2536(17) . ?
Pt1 S2 2.2578(16) . ?
Pt1 S1 2.2656(16) . ?
Pt1 S3 2.2718(17) . ?
S1 C2 1.705(6) . ?
S2 C3 1.705(5) . ?
S3 C6 1.720(6) . ?
S4 C7 1.704(6) . ?
N1 C1 1.131(7) . ?
N2 C4 1.152(7) . ?
N3 C5 1.143(7) . ?
N4 C8 1.148(7) . ?
C1 C2 1.460(8) . ?
C2 C3 1.365(8) . ?
C3 C4 1.418(8) . ?
C5 C6 1.438(8) . ?
C6 C7 1.358(8) . ?
C7 C8 1.431(9) . ?
Br1 C18 1.873(5) . ?
C14 N5 1.495(8) . ?
C14 C15 1.500(7) . ?
C20 C19 1.345(9) . ?
C20 C15 1.367(8) . ?
N5 C9 1.342(8) . ?
N5 C13 1.343(7) . ?
C17 C18 1.347(7) . ?
C17 C16 1.391(8) . ?
C16 C15 1.388(8) . ?
C19 C18 1.390(8) . ?
C11 C12 1.359(12) . ?
C11 C10 1.374(10) . ?
C13 C12 1.341(10) . ?
C9 C10 1.350(9) . ?

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
S4 Pt1 S2 88.71(6) . . ?
S4 Pt1 S1 178.24(6) . . ?
S2 Pt1 S1 89.55(6) . . ?
S4 Pt1 S3 89.81(6) . . ?
S2 Pt1 S3 176.04(7) . . ?
S1 Pt1 S3 91.94(6) . . ?
C2 S1 Pt1 102.5(2) . . ?
C3 S2 Pt1 103.3(2) . . ?
C6 S3 Pt1 102.4(2) . . ?
C7 S4 Pt1 102.8(2) . . ?
N1 C1 C2 178.1(8) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 S1 123.0(5) . . ?
C1 C2 S1 116.1(4) . . ?
C2 C3 C4 122.5(6) . . ?
C2 C3 S2 121.6(5) . . ?
C4 C3 S2 115.9(4) . . ?
N2 C4 C3 177.7(7) . . ?
N3 C5 C6 177.8(7) . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 S3 121.8(5) . . ?
C5 C6 S3 116.5(4) . . ?
C6 C7 C8 122.3(6) . . ?
C6 C7 S4 123.1(5) . . ?
C8 C7 S4 114.6(5) . . ?
N4 C8 C7 175.3(7) . . ?
N5 C14 C15 112.5(5) . . ?
C19 C20 C15 122.3(6) . . ?
C9 N5 C13 119.3(6) . . ?
C9 N5 C14 119.4(6) . . ?
C13 N5 C14 121.3(6) . . ?
C18 C17 C16 121.2(6) . . ?
C15 C16 C17 119.1(5) . . ?
C20 C19 C18 119.7(6) . . ?
C12 C11 C10 118.8(8) . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 Br1 120.7(5) . . ?
C19 C18 Br1 120.0(5) . . ?
C20 C15 C16 118.4(5) . . ?
C20 C15 C14 121.6(6) . . ?
C16 C15 C14 120.0(6) . . ?
C12 C13 N5 120.8(7) . . ?
N5 C9 C10 121.4(7) . . ?
C13 C12 C11 120.5(8) . . ?
C9 C10 C11 119.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc69cf8
_database_code_depnum_ccdc_archive 'CCDC 187749'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic035405+ 2004
_audit_update_record             
;
2002-06-13 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Pt S4'
_chemical_formula_weight         680.12

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.220(3)
_cell_length_b                   26.555(6)
_cell_length_c                   7.3450(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.734(4)
_cell_angle_gamma                90.00
_cell_volume                     2315.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    6.555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14371
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.02
_reflns_number_total             5412
_reflns_number_gt                2969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² 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/[σ²(Fo²)+(0.0208P)²+0.0000P] where P=(Fo²+2Fc²)/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         5412
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.77407(3) 0.773828(16) 0.03996(6) 0.05242(17) Uani 1 1 d . . .
Cl1 Cl 0.2472(4) 0.67026(13) 1.0010(5) 0.1033(14) Uani 1 1 d . . .
S1 S 0.6292(2) 0.71989(10) -0.0553(4) 0.0589(7) Uani 1 1 d . . .
S2 S 0.8931(2) 0.70791(11) 0.1163(4) 0.0587(7) Uani 1 1 d . . .
S3 S 0.6606(2) 0.84133(10) -0.0493(4) 0.0593(7) Uani 1 1 d . . .
S4 S 0.9216(2) 0.82569(11) 0.1400(5) 0.0640(7) Uani 1 1 d . . .
N1 N 0.5609(9) 0.5860(4) -0.1229(19) 0.097(4) Uani 1 1 d . . .
N2 N 0.9071(10) 0.5709(4) 0.1008(19) 0.096(4) Uani 1 1 d . . .
N3 N 0.6714(10) 0.9778(4) -0.1018(18) 0.096(4) Uani 1 1 d . . .
N4 N 1.0135(11) 0.9542(5) 0.156(2) 0.110(4) Uani 1 1 d . . .
N5 N 0.2816(8) 0.9223(3) 0.8785(14) 0.059(2) Uani 1 1 d . . .
C1 C 0.6211(10) 0.6192(5) -0.0756(18) 0.067(3) Uani 1 1 d . . .
C2 C 0.6897(11) 0.6625(4) -0.0208(16) 0.069(3) Uani 1 1 d . . .
C3 C 0.8035(8) 0.6580(4) 0.0509(13) 0.049(2) Uani 1 1 d . . .
C4 C 0.8619(10) 0.6081(5) 0.0792(18) 0.069(3) Uani 1 1 d . . .
C5 C 0.7088(12) 0.9401(5) -0.0553(19) 0.077(4) Uani 1 1 d . . .
C6 C 0.7548(9) 0.8906(5) 0.0034(15) 0.059(3) Uani 1 1 d . . .
C7 C 0.8649(10) 0.8847(4) 0.0798(16) 0.058(3) Uani 1 1 d . . .
C8 C 0.9459(12) 0.9239(5) 0.1164(19) 0.075(4) Uani 1 1 d . . .
C9 C 0.1861(10) 0.9381(4) 0.775(2) 0.072(3) Uani 1 1 d . . .
H9A H 0.1202 0.9320 0.8141 0.086 Uiso 1 1 calc R . .
C10 C 0.1807(12) 0.9626(5) 0.616(2) 0.090(4) Uani 1 1 d . . .
H10A H 0.1125 0.9748 0.5450 0.108 Uiso 1 1 calc R . .
C11 C 0.2797(18) 0.9693(5) 0.560(2) 0.109(6) Uani 1 1 d . . .
H11A H 0.2777 0.9859 0.4474 0.130 Uiso 1 1 calc R . .
C12 C 0.3817(16) 0.9521(5) 0.666(3) 0.109(6) Uani 1 1 d . . .
H12A H 0.4486 0.9568 0.6290 0.131 Uiso 1 1 calc R . .
C13 C 0.3788(11) 0.9277(4) 0.829(2) 0.077(4) Uani 1 1 d . . .
H13A H 0.4448 0.9149 0.9058 0.093 Uiso 1 1 calc R . .
C14 C 0.2798(10) 0.8951(5) 1.0549(17) 0.074(3) Uani 1 1 d . . .
H14A H 0.2149 0.9061 1.0990 0.088 Uiso 1 1 calc R . .
H14B H 0.3469 0.9038 1.1499 0.088 Uiso 1 1 calc R . .
C15 C 0.2748(10) 0.8389(4) 1.0308(16) 0.056(3) Uani 1 1 d . . .
C16 C 0.3696(10) 0.8097(5) 1.0853(17) 0.070(3) Uani 1 1 d . . .
H16A H 0.4392 0.8250 1.1306 0.084 Uiso 1 1 calc R . .
C17 C 0.3624(10) 0.7579(5) 1.0736(17) 0.070(3) Uani 1 1 d . . .
H17A H 0.4267 0.7382 1.1097 0.084 Uiso 1 1 calc R . .
C18 C 0.2593(11) 0.7362(4) 1.0082(15) 0.063(3) Uani 1 1 d . . .
C19 C 0.1639(10) 0.7643(5) 0.9521(18) 0.072(3) Uani 1 1 d . . .
H19A H 0.0945 0.7488 0.9072 0.086 Uiso 1 1 calc R . .
C20 C 0.1715(10) 0.8159(5) 0.9626(18) 0.071(3) Uani 1 1 d . . .
H20A H 0.1069 0.8354 0.9239 0.086 Uiso 1 1 calc R . .


_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 S4 2.249(3) . ?
Pt1 S1 2.255(3) . ?
Pt1 S2 2.260(3) . ?
Pt1 S3 2.266(3) . ?
Cl1 C18 1.756(12) . ?
S1 C2 1.687(12) . ?
S2 C3 1.713(10) . ?
S3 C6 1.724(12) . ?
S4 C7 1.729(11) . ?
N1 C1 1.148(14) . ?
N2 C4 1.125(14) . ?
N3 C5 1.120(15) . ?
N4 C8 1.141(15) . ?
N5 C9 1.300(14) . ?
N5 C13 1.328(13) . ?
N5 C14 1.489(14) . ?
C1 C2 1.423(17) . ?
C2 C3 1.369(16) . ?
C3 C4 1.496(16) . ?
C5 C6 1.453(18) . ?
C6 C7 1.338(15) . ?
C7 C8 1.417(17) . ?
C9 C10 1.326(18) . ?
C10 C11 1.381(18) . ?
C11 C12 1.38(2) . ?
C12 C13 1.37(2) . ?
C14 C15 1.501(16) . ?
C15 C16 1.371(15) . ?
C15 C20 1.386(16) . ?
C16 C17 1.380(17) . ?
C17 C18 1.365(16) . ?
C18 C19 1.363(16) . ?
C19 C20 1.373(16) . ?

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
S4 Pt1 S1 178.25(11) . . ?
S4 Pt1 S2 88.54(11) . . ?
S1 Pt1 S2 89.80(10) . . ?
S4 Pt1 S3 89.88(11) . . ?
S1 Pt1 S3 91.81(11) . . ?
S2 Pt1 S3 176.54(10) . . ?
C2 S1 Pt1 104.1(5) . . ?
C3 S2 Pt1 101.4(4) . . ?
C6 S3 Pt1 101.9(4) . . ?
C7 S4 Pt1 103.3(4) . . ?
C9 N5 C13 122.9(11) . . ?
C9 N5 C14 117.8(10) . . ?
C13 N5 C14 119.2(10) . . ?
N1 C1 C2 176.3(13) . . ?
C3 C2 C1 121.0(10) . . ?
C3 C2 S1 120.3(9) . . ?
C1 C2 S1 118.7(10) . . ?
C2 C3 C4 122.5(9) . . ?
C2 C3 S2 124.3(9) . . ?
C4 C3 S2 113.2(8) . . ?
N2 C4 C3 179.1(12) . . ?
N3 C5 C6 178.7(16) . . ?
C7 C6 C5 120.6(11) . . ?
C7 C6 S3 123.8(9) . . ?
C5 C6 S3 115.4(9) . . ?
C6 C7 C8 125.6(11) . . ?
C6 C7 S4 121.0(9) . . ?
C8 C7 S4 113.5(9) . . ?
N4 C8 C7 175.9(16) . . ?
N5 C9 C10 121.5(12) . . ?
C9 C10 C11 117.7(14) . . ?
C10 C11 C12 121.6(14) . . ?
C13 C12 C11 116.3(14) . . ?
N5 C13 C12 119.9(13) . . ?
N5 C14 C15 112.9(9) . . ?
C16 C15 C20 119.4(11) . . ?
C16 C15 C14 121.2(11) . . ?
C20 C15 C14 119.3(11) . . ?
C15 C16 C17 120.5(11) . . ?
C18 C17 C16 118.9(11) . . ?
C19 C18 C17 121.7(11) . . ?
C19 C18 Cl1 118.5(10) . . ?
C17 C18 Cl1 119.7(10) . . ?
C18 C19 C20 119.2(11) . . ?
C19 C20 C15 120.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         4.113
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.212
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1011426'
_audit_update_record             
;
2014-07-01 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H6 Cl D5 N5 Pt S4'
_chemical_formula_weight         685.16

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'
Cl Cl 0.1484 0.1585 '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'
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'
D D 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   'P 21/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                   12.2420(18)
_cell_length_b                   26.527(4)
_cell_length_c                   7.3442(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.857(4)
_cell_angle_gamma                90.00
_cell_volume                     2315.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    6.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23462
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.60
_reflns_number_total             5327
_reflns_number_gt                2841
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/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         5327
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.22602(2) 0.273792(11) 0.46036(4) 0.04885(12) Uani 1 1 d . . .
S1 S 0.37107(15) 0.21990(7) 0.5573(3) 0.0562(5) Uani 1 1 d . . .
S2 S 0.10750(15) 0.20772(7) 0.3862(3) 0.0556(5) Uani 1 1 d . . .
S3 S 0.33960(16) 0.34160(7) 0.5498(3) 0.0581(5) Uani 1 1 d . . .
S4 S 0.07786(15) 0.32569(7) 0.3602(3) 0.0610(5) Uani 1 1 d . . .
N1 N 0.4368(6) 0.0858(3) 0.6231(11) 0.094(2) Uani 1 1 d . . .
N2 N 0.0940(6) 0.0714(3) 0.3976(10) 0.090(2) Uani 1 1 d . . .
N3 N 0.3282(7) 0.4779(3) 0.6045(11) 0.096(2) Uani 1 1 d . . .
N4 N -0.0142(7) 0.4541(3) 0.3464(11) 0.102(3) Uani 1 1 d . . .
C1 C 0.3790(6) 0.1191(3) 0.5772(10) 0.059(2) Uani 1 1 d . . .
C2 C 0.3086(6) 0.1622(3) 0.5251(9) 0.054(2) Uani 1 1 d . . .
C3 C 0.1955(6) 0.1569(3) 0.4493(8) 0.0502(18) Uani 1 1 d . . .
C4 C 0.1399(6) 0.1088(3) 0.4216(10) 0.061(2) Uani 1 1 d . . .
C5 C 0.2921(7) 0.4395(3) 0.5566(11) 0.068(2) Uani 1 1 d . . .
C6 C 0.2459(6) 0.3912(3) 0.5016(9) 0.058(2) Uani 1 1 d . . .
C7 C 0.1340(7) 0.3842(3) 0.4192(9) 0.0559(19) Uani 1 1 d . . .
C8 C 0.0558(8) 0.4245(3) 0.3811(11) 0.071(2) Uani 1 1 d . . .
Cl1 Cl 0.7517(2) 0.32968(9) -0.0015(3) 0.0986(8) Uani 1 1 d . . .
N5 N 0.7187(5) 0.0780(2) 0.1217(8) 0.0536(15) Uani 1 1 d . . .
C9 C 0.8141(7) 0.0609(3) 0.2283(12) 0.069(2) Uani 1 1 d . . .
D9 D 0.8808 0.0655 0.1907 0.083 Uiso 1 1 d R . .
C10 C 0.8151(9) 0.0370(3) 0.3916(15) 0.088(3) Uani 1 1 d . . .
D10 D 0.875(7) 0.026(3) 0.447(12) 0.105 Uiso 1 1 d . . .
C11 C 0.7159(11) 0.0304(3) 0.4443(13) 0.098(3) Uani 1 1 d . . .
D11 D 0.7154 0.0142 0.5563 0.117 Uiso 1 1 d R . .
C12 C 0.6183(9) 0.0478(3) 0.3308(17) 0.098(3) Uani 1 1 d . . .
D12 D 0.5499 0.0435 0.3631 0.118 Uiso 1 1 d R . .
C13 C 0.6239(7) 0.0717(3) 0.1713(13) 0.078(2) Uani 1 1 d . . .
D13 D 0.5578 0.0840 0.0936 0.093 Uiso 1 1 d R . .
C14 C 0.7192(6) 0.1042(3) -0.0561(9) 0.066(2) Uani 1 1 d . . .
H14A H 0.7835(6) 0.0929(3) -0.1009(9) 0.080 Uiso 1 1 d R . .
H14B H 0.6516(6) 0.0954(3) -0.1498(9) 0.080 Uiso 1 1 d R . .
C15 C 0.7248(6) 0.1608(3) -0.0323(9) 0.0486(18) Uani 1 1 d . . .
C16 C 0.6310(6) 0.1906(3) -0.0846(10) 0.069(2) Uani 1 1 d . . .
H16 H 0.5611(6) 0.1755(3) -0.1287(10) 0.083 Uiso 1 1 d R . .
C17 C 0.6377(7) 0.2427(3) -0.0734(11) 0.071(2) Uani 1 1 d . . .
H17 H 0.5736(7) 0.2626(3) -0.1096(11) 0.085 Uiso 1 1 d R . .
C18 C 0.7398(7) 0.2639(3) -0.0087(10) 0.059(2) Uani 1 1 d . . .
C19 C 0.8355(7) 0.2360(3) 0.0463(11) 0.070(2) Uani 1 1 d . . .
H19 H 0.9049(7) 0.2516(3) 0.0907(11) 0.084 Uiso 1 1 d R . .
C20 C 0.8276(6) 0.1841(3) 0.0350(10) 0.067(2) Uani 1 1 d . . .
H20 H 0.8921(6) 0.1645(3) 0.0731(10) 0.080 Uiso 1 1 d R . .


_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 S4 2.2554(19) . ?
Pt1 S2 2.2573(19) . ?
Pt1 S1 2.2580(18) . ?
Pt1 S3 2.2722(19) . ?
S1 C2 1.703(7) . ?
S2 C3 1.719(7) . ?
S3 C6 1.725(8) . ?
S4 C7 1.711(8) . ?
N1 C1 1.130(9) . ?
N2 C4 1.132(9) . ?
N3 C5 1.132(9) . ?
N4 C8 1.145(9) . ?
C1 C2 1.428(10) . ?
C2 C3 1.370(9) . ?
C3 C4 1.437(10) . ?
C5 C6 1.421(11) . ?
C6 C7 1.371(9) . ?
C7 C8 1.417(10) . ?
Cl1 C18 1.751(8) . ?
N5 C13 1.309(9) . ?
N5 C9 1.321(8) . ?
N5 C14 1.480(8) . ?
C9 C10 1.354(12) . ?
C10 C11 1.370(13) . ?
C11 C12 1.364(12) . ?
C12 C13 1.348(11) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 C15 1.509(10) . ?
C15 C16 1.372(9) . ?
C15 C20 1.383(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(10) . ?
C18 C19 1.363(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(10) . ?
C20 H20 0.9300 . ?

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
S4 Pt1 S2 88.57(7) . . ?
S4 Pt1 S1 178.32(7) . . ?
S2 Pt1 S1 89.77(7) . . ?
S4 Pt1 S3 89.99(7) . . ?
S2 Pt1 S3 176.29(7) . . ?
S1 Pt1 S3 91.69(7) . . ?
C2 S1 Pt1 103.4(3) . . ?
C3 S2 Pt1 102.7(2) . . ?
C6 S3 Pt1 102.3(3) . . ?
C7 S4 Pt1 103.2(3) . . ?
N1 C1 C2 177.8(9) . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 S1 121.7(5) . . ?
C1 C2 S1 117.4(5) . . ?
C2 C3 C4 123.1(6) . . ?
C2 C3 S2 122.4(5) . . ?
C4 C3 S2 114.4(5) . . ?
N2 C4 C3 178.4(9) . . ?
N3 C5 C6 178.3(9) . . ?
C7 C6 C5 122.4(7) . . ?
C7 C6 S3 122.1(6) . . ?
C5 C6 S3 115.5(6) . . ?
C6 C7 C8 122.8(7) . . ?
C6 C7 S4 122.2(6) . . ?
C8 C7 S4 115.0(6) . . ?
N4 C8 C7 174.3(10) . . ?
C13 N5 C9 120.6(7) . . ?
C13 N5 C14 119.8(7) . . ?
C9 N5 C14 119.6(6) . . ?
N5 C9 C10 120.3(8) . . ?
C9 C10 C11 119.3(9) . . ?
C12 C11 C10 119.4(9) . . ?
C13 C12 C11 118.1(9) . . ?
N5 C13 C12 122.4(9) . . ?
H14B C14 H14A 107.9 . . ?
H14B C14 N5 109.2(4) . . ?
H14A C14 N5 109.1(4) . . ?
H14B C14 C15 109.3(4) . . ?
H14A C14 C15 109.2(4) . . ?
N5 C14 C15 112.0(5) . . ?
C16 C15 C20 118.1(7) . . ?
C16 C15 C14 121.9(7) . . ?
C20 C15 C14 119.9(7) . . ?
H16 C16 C15 119.2(5) . . ?
H16 C16 C17 119.1(5) . . ?
C15 C16 C17 121.7(7) . . ?
H17 C17 C18 120.7(5) . . ?
H17 C17 C16 121.0(5) . . ?
C18 C17 C16 118.2(7) . . ?
C17 C18 C19 122.5(8) . . ?
C17 C18 Cl1 119.3(7) . . ?
C19 C18 Cl1 118.2(7) . . ?
H19 C19 C18 120.7(5) . . ?
H19 C19 C20 120.6(5) . . ?
C18 C19 C20 118.7(7) . . ?
H20 C20 C19 119.7(5) . . ?
H20 C20 C15 119.5(5) . . ?
C19 C20 C15 120.8(7) . . ?

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
S4 Pt1 S1 C2 -10(2) . . . . ?
S2 Pt1 S1 C2 -1.5(2) . . . . ?
S3 Pt1 S1 C2 175.1(2) . . . . ?
S4 Pt1 S2 C3 -179.4(2) . . . . ?
S1 Pt1 S2 C3 0.8(2) . . . . ?
S3 Pt1 S2 C3 -112.3(10) . . . . ?
S4 Pt1 S3 C6 3.2(2) . . . . ?
S2 Pt1 S3 C6 -63.8(11) . . . . ?
S1 Pt1 S3 C6 -176.9(2) . . . . ?
S2 Pt1 S4 C7 173.6(2) . . . . ?
S1 Pt1 S4 C7 -178(53) . . . . ?
S3 Pt1 S4 C7 -2.9(2) . . . . ?
N1 C1 C2 C3 -145(23) . . . . ?
N1 C1 C2 S1 36(24) . . . . ?
Pt1 S1 C2 C3 2.1(6) . . . . ?
Pt1 S1 C2 C1 -179.0(5) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
S1 C2 C3 C4 -179.4(5) . . . . ?
C1 C2 C3 S2 179.5(5) . . . . ?
S1 C2 C3 S2 -1.6(9) . . . . ?
Pt1 S2 C3 C2 0.2(6) . . . . ?
Pt1 S2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 N2 -170(32) . . . . ?
S2 C3 C4 N2 12(33) . . . . ?
N3 C5 C6 C7 85(34) . . . . ?
N3 C5 C6 S3 -93(34) . . . . ?
Pt1 S3 C6 C7 -3.1(6) . . . . ?
Pt1 S3 C6 C5 175.6(5) . . . . ?
C5 C6 C7 C8 0.5(11) . . . . ?
S3 C6 C7 C8 179.1(5) . . . . ?
C5 C6 C7 S4 -177.8(5) . . . . ?
S3 C6 C7 S4 0.8(9) . . . . ?
Pt1 S4 C7 C6 2.0(6) . . . . ?
Pt1 S4 C7 C8 -176.4(5) . . . . ?
C6 C7 C8 N4 -172(9) . . . . ?
S4 C7 C8 N4 7(10) . . . . ?
C13 N5 C9 C10 -0.7(11) . . . . ?
C14 N5 C9 C10 179.7(7) . . . . ?
N5 C9 C10 C11 0.6(13) . . . . ?
C9 C10 C11 C12 0.3(14) . . . . ?
C10 C11 C12 C13 -0.9(14) . . . . ?
C9 N5 C13 C12 0.0(12) . . . . ?
C14 N5 C13 C12 179.5(8) . . . . ?
C11 C12 C13 N5 0.9(14) . . . . ?
C13 N5 C14 H14B -36.3(7) . . . . ?
C9 N5 C14 H14B 143.2(5) . . . . ?
C13 N5 C14 H14A -154.1(5) . . . . ?
C9 N5 C14 H14A 25.5(6) . . . . ?
C13 N5 C14 C15 84.8(8) . . . . ?
C9 N5 C14 C15 -95.6(7) . . . . ?
H14B C14 C15 C16 20.9(7) . . . . ?
H14A C14 C15 C16 138.7(5) . . . . ?
N5 C14 C15 C16 -100.3(8) . . . . ?
H14B C14 C15 C20 -155.7(5) . . . . ?
H14A C14 C15 C20 -37.9(7) . . . . ?
N5 C14 C15 C20 83.1(8) . . . . ?
C20 C15 C16 H16 -179.2(4) . . . . ?
C14 C15 C16 H16 4.2(7) . . . . ?
C20 C15 C16 C17 0.8(10) . . . . ?
C14 C15 C16 C17 -175.9(6) . . . . ?
H16 C16 C17 H17 -0.2(5) . . . . ?
C15 C16 C17 H17 179.8(5) . . . . ?
H16 C16 C17 C18 179.8(5) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
H17 C17 C18 C19 179.7(5) . . . . ?
C16 C17 C18 C19 -0.3(11) . . . . ?
H17 C17 C18 Cl1 -2.4(7) . . . . ?
C16 C17 C18 Cl1 177.5(5) . . . . ?
C17 C18 C19 H19 -179.9(5) . . . . ?
Cl1 C18 C19 H19 2.2(7) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
Cl1 C18 C19 C20 -177.8(5) . . . . ?
H19 C19 C20 H20 0.6(5) . . . . ?
C18 C19 C20 H20 -179.4(5) . . . . ?
H19 C19 C20 C15 -179.4(5) . . . . ?
C18 C19 C20 C15 0.6(11) . . . . ?
C16 C15 C20 H20 179.0(4) . . . . ?
C14 C15 C20 H20 -4.3(7) . . . . ?
C16 C15 C20 C19 -1.0(10) . . . . ?
C14 C15 C20 C19 175.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.143
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1011427'
_audit_update_record             
;
2014-07-01 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 N4 Pt S4, C12 H6 D5 Br N'
_chemical_formula_sum            'C20 H6 Br D5 N5 Pt S4'
_chemical_formula_weight         729.61

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'
Br Br -0.2901 2.4595 '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'
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'
D D 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   'P 21/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                   12.2091(18)
_cell_length_b                   26.616(4)
_cell_length_c                   7.4120(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.893(4)
_cell_angle_gamma                90.00
_cell_volume                     2338.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    8.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23126
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4087
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0000P)²+85.5173P] where P=(Fo²+2Fc²)/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         4087
_refine_ls_number_parameters     280
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.22923(7) 0.27304(3) 0.45879(12) 0.0497(3) Uani 1 1 d . . .
S1 S 0.3739(4) 0.2191(2) 0.5578(8) 0.0612(15) Uani 1 1 d . . .
S2 S 0.1110(4) 0.2081(2) 0.3843(8) 0.0571(14) Uani 1 1 d . . .
S3 S 0.3429(5) 0.3405(2) 0.5527(9) 0.0642(16) Uani 1 1 d . . .
S4 S 0.0803(5) 0.3244(2) 0.3522(9) 0.0664(16) Uani 1 1 d . . .
N1 N 0.440(2) 0.0867(9) 0.632(4) 0.106(9) Uani 1 1 d . . .
N2 N 0.094(2) 0.0718(9) 0.402(4) 0.113(9) Uani 1 1 d . . .
N3 N 0.327(2) 0.4759(10) 0.599(4) 0.110(9) Uani 1 1 d . . .
N4 N -0.012(2) 0.4525(9) 0.344(4) 0.103(8) Uani 1 1 d . . .
N5 N 0.7189(15) 0.0739(6) 0.120(3) 0.059(5) Uani 1 1 d . . .
C1 C 0.384(3) 0.1207(12) 0.583(5) 0.102(10) Uani 1 1 d . . .
C2 C 0.3017(13) 0.1662(6) 0.531(2) 0.029(4) Uani 1 1 d U . .
C3 C 0.1923(17) 0.1535(8) 0.447(3) 0.058(5) Uani 1 1 d U . .
C4 C 0.146(2) 0.1095(9) 0.427(4) 0.070(7) Uani 1 1 d . . .
C5 C 0.292(2) 0.4365(10) 0.564(3) 0.081(8) Uani 1 1 d . . .
C6 C 0.242(2) 0.3881(8) 0.490(3) 0.069(6) Uani 1 1 d U . .
C7 C 0.1346(18) 0.3830(8) 0.412(3) 0.058(6) Uani 1 1 d U . .
C8 C 0.058(2) 0.4235(10) 0.374(4) 0.077(8) Uani 1 1 d . . .
C9 C 0.818(2) 0.0587(9) 0.233(4) 0.077(7) Uani 1 1 d . . .
C10 C 0.820(3) 0.0349(11) 0.383(4) 0.092(9) Uani 1 1 d . . .
C11 C 0.720(4) 0.0287(11) 0.444(5) 0.119(12) Uani 1 1 d . . .
C12 C 0.620(3) 0.0437(12) 0.327(5) 0.100(10) Uani 1 1 d . . .
C13 C 0.622(2) 0.0678(10) 0.168(4) 0.081(8) Uani 1 1 d . . .
Br1 Br 0.7547(3) 0.33012(10) -0.0046(4) 0.1034(11) Uani 1 1 d . . .
D9 D 0.8853 0.0656 0.2015 0.124 Uiso 1 1 d R . .
D10 D 0.8877 0.0216 0.4530 0.124 Uiso 1 1 d R . .
D11 D 0.7222 0.0149 0.5612 0.124 Uiso 1 1 d R . .
D12 D 0.5515 0.0374 0.3571 0.124 Uiso 1 1 d R . .
D13 D 0.5555 0.0798 0.0913 0.124 Uiso 1 1 d R . .
C14 C 0.722(2) 0.0983(9) -0.057(4) 0.087(8) Uani 1 1 d . . .
H14A H 0.656(2) 0.0889(9) -0.152(4) 0.105 Uiso 1 1 d R . .
H14B H 0.789(2) 0.0872(9) -0.096(4) 0.105 Uiso 1 1 d R . .
C15 C 0.7259(19) 0.1579(8) -0.030(3) 0.057(5) Uani 1 1 d . . .
C16 C 0.637(2) 0.1865(11) -0.075(3) 0.079(8) Uani 1 1 d . . .
H16 H 0.567(2) 0.1712(11) -0.109(3) 0.094 Uiso 1 1 d R . .
C17 C 0.641(2) 0.2379(9) -0.076(3) 0.070(7) Uani 1 1 d . . .
H17 H 0.577(2) 0.2573(9) -0.117(3) 0.084 Uiso 1 1 d R . .
C18 C 0.746(2) 0.2594(8) -0.013(3) 0.056(6) Uani 1 1 d . . .
C19 C 0.839(2) 0.2317(10) 0.029(3) 0.073(7) Uani 1 1 d . . .
H19 H 0.909(2) 0.2473(10) 0.058(3) 0.087 Uiso 1 1 d R . .
C20 C 0.8324(18) 0.1803(10) 0.029(3) 0.068(7) Uani 1 1 d . . .
H20 H 0.8970(18) 0.1607(10) 0.067(3) 0.082 Uiso 1 1 d R . .



_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 2.235(6) . ?
Pt1 S1 2.257(6) . ?
Pt1 S4 2.260(6) . ?
Pt1 S3 2.274(6) . ?
S1 C2 1.648(16) . ?
S2 C3 1.76(2) . ?
S3 C6 1.75(2) . ?
S4 C7 1.71(2) . ?
N1 C1 1.14(3) . ?
N2 C4 1.18(3) . ?
N3 C5 1.14(3) . ?
N4 C8 1.14(3) . ?
N5 C13 1.33(3) . ?
N5 C9 1.36(3) . ?
N5 C14 1.47(3) . ?
C1 C2 1.56(4) . ?
C2 C3 1.37(2) . ?
C3 C4 1.29(3) . ?
C5 C6 1.48(3) . ?
C6 C7 1.31(3) . ?
C7 C8 1.41(3) . ?
C9 C10 1.27(4) . ?
C9 D9 0.9223 . ?
C10 C11 1.41(5) . ?
C10 D10 0.9355 . ?
C11 C12 1.38(5) . ?
C11 D11 0.9360 . ?
C12 C13 1.35(4) . ?
C12 D12 0.9323 . ?
C13 D13 0.9250 . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 C15 1.60(3) . ?
C15 C16 1.30(3) . ?
C15 C20 1.40(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.38(3) . ?
C18 C19 1.32(3) . ?
C18 Br1 1.89(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(3) . ?
C20 H20 0.9300 . ?

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 S1 89.9(2) . . ?
S2 Pt1 S4 87.9(2) . . ?
S1 Pt1 S4 177.6(2) . . ?
S2 Pt1 S3 175.5(2) . . ?
S1 Pt1 S3 91.7(2) . . ?
S4 Pt1 S3 90.6(2) . . ?
C2 S1 Pt1 98.6(6) . . ?
C3 S2 Pt1 106.5(7) . . ?
C6 S3 Pt1 98.7(9) . . ?
C7 S4 Pt1 103.4(8) . . ?
C13 N5 C9 122(2) . . ?
C13 N5 C14 121(2) . . ?
C9 N5 C14 118(2) . . ?
N1 C1 C2 175(3) . . ?
C3 C2 C1 114.7(18) . . ?
C3 C2 S1 134.3(15) . . ?
C1 C2 S1 109.9(14) . . ?
C4 C3 C2 129(2) . . ?
C4 C3 S2 121.0(17) . . ?
C2 C3 S2 110.0(14) . . ?
N2 C4 C3 173(3) . . ?
N3 C5 C6 171(3) . . ?
C7 C6 C5 123(2) . . ?
C7 C6 S3 128(2) . . ?
C5 C6 S3 109.2(17) . . ?
C6 C7 C8 124(2) . . ?
C6 C7 S4 119.6(18) . . ?
C8 C7 S4 116.6(17) . . ?
N4 C8 C7 173(3) . . ?
C10 C9 N5 121(3) . . ?
C10 C9 D9 119.4 . . ?
N5 C9 D9 120.0 . . ?
C9 C10 C11 120(3) . . ?
C9 C10 D10 120.1 . . ?
C11 C10 D10 119.5 . . ?
C12 C11 C10 118(3) . . ?
C12 C11 D11 121.4 . . ?
C10 C11 D11 120.8 . . ?
C13 C12 C11 120(3) . . ?
C13 C12 D12 119.9 . . ?
C11 C12 D12 120.5 . . ?
N5 C13 C12 120(3) . . ?
N5 C13 D13 120.1 . . ?
C12 C13 D13 120.4 . . ?
H14B C14 H14A 108.3 . . ?
H14B C14 N5 109.9(13) . . ?
H14A C14 N5 109.8(12) . . ?
H14B C14 C15 109.9(13) . . ?
H14A C14 C15 109.8(13) . . ?
N5 C14 C15 109(2) . . ?
C16 C15 C20 119(2) . . ?
C16 C15 C14 124(2) . . ?
C20 C15 C14 117(2) . . ?
H16 C16 C15 118.1(16) . . ?
H16 C16 C17 118.2(15) . . ?
C15 C16 C17 124(3) . . ?
H17 C17 C16 121.7(15) . . ?
H17 C17 C18 121.8(13) . . ?
C16 C17 C18 117(2) . . ?
C19 C18 C17 121(2) . . ?
C19 C18 Br1 120.7(18) . . ?
C17 C18 Br1 117.7(17) . . ?
H19 C19 C18 119.7(14) . . ?
H19 C19 C20 119.7(14) . . ?
C18 C19 C20 121(2) . . ?
H20 C20 C19 120.8(14) . . ?
H20 C20 C15 120.9(14) . . ?
C19 C20 C15 118(2) . . ?

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
S2 Pt1 S1 C2 -4.7(6) . . . . ?
S4 Pt1 S1 C2 -26(6) . . . . ?
S3 Pt1 S1 C2 171.1(6) . . . . ?
S1 Pt1 S2 C3 1.3(8) . . . . ?
S4 Pt1 S2 C3 -179.6(8) . . . . ?
S3 Pt1 S2 C3 -109(3) . . . . ?
S2 Pt1 S3 C6 -68(3) . . . . ?
S1 Pt1 S3 C6 -178.9(9) . . . . ?
S4 Pt1 S3 C6 1.9(9) . . . . ?
S2 Pt1 S4 C7 173.0(8) . . . . ?
S1 Pt1 S4 C7 -165(5) . . . . ?
S3 Pt1 S4 C7 -2.8(8) . . . . ?
N1 C1 C2 C3 -73(39) . . . . ?
N1 C1 C2 S1 118(39) . . . . ?
Pt1 S1 C2 C3 11(2) . . . . ?
Pt1 S1 C2 C1 177.5(15) . . . . ?
C1 C2 C3 C4 10(3) . . . . ?
S1 C2 C3 C4 176(2) . . . . ?
C1 C2 C3 S2 -176.7(16) . . . . ?
S1 C2 C3 S2 -11(3) . . . . ?
Pt1 S2 C3 C4 177(2) . . . . ?
Pt1 S2 C3 C2 3.5(17) . . . . ?
C2 C3 C4 N2 174(27) . . . . ?
S2 C3 C4 N2 1(29) . . . . ?
N3 C5 C6 C7 -66(23) . . . . ?
N3 C5 C6 S3 122(21) . . . . ?
Pt1 S3 C6 C7 0(3) . . . . ?
Pt1 S3 C6 C5 171.2(17) . . . . ?
C5 C6 C7 C8 6(4) . . . . ?
S3 C6 C7 C8 177(2) . . . . ?
C5 C6 C7 S4 -172.8(19) . . . . ?
S3 C6 C7 S4 -2(3) . . . . ?
Pt1 S4 C7 C6 3(2) . . . . ?
Pt1 S4 C7 C8 -175.7(18) . . . . ?
C6 C7 C8 N4 -154(22) . . . . ?
S4 C7 C8 N4 25(24) . . . . ?
C13 N5 C9 C10 5(4) . . . . ?
C14 N5 C9 C10 -176(3) . . . . ?
N5 C9 C10 C11 -7(5) . . . . ?
C9 C10 C11 C12 8(5) . . . . ?
C10 C11 C12 C13 -6(5) . . . . ?
C9 N5 C13 C12 -3(4) . . . . ?
C14 N5 C13 C12 177(3) . . . . ?
C11 C12 C13 N5 4(5) . . . . ?
C13 N5 C14 H14B -155.1(18) . . . . ?
C9 N5 C14 H14B 26(2) . . . . ?
C13 N5 C14 H14A -36(2) . . . . ?
C9 N5 C14 H14A 144.7(17) . . . . ?
C13 N5 C14 C15 84(3) . . . . ?
C9 N5 C14 C15 -95(3) . . . . ?
H14B C14 C15 C16 142(2) . . . . ?
H14A C14 C15 C16 23(3) . . . . ?
N5 C14 C15 C16 -98(3) . . . . ?
H14B C14 C15 C20 -32(2) . . . . ?
H14A C14 C15 C20 -150.6(16) . . . . ?
N5 C14 C15 C20 89(3) . . . . ?
C20 C15 C16 H16 -177.8(15) . . . . ?
C14 C15 C16 H16 9(3) . . . . ?
C20 C15 C16 C17 2(4) . . . . ?
C14 C15 C16 C17 -171(2) . . . . ?
H16 C16 C17 H17 -4.1(17) . . . . ?
C15 C16 C17 H17 175.9(18) . . . . ?
H16 C16 C17 C18 175.8(15) . . . . ?
C15 C16 C17 C18 -4(4) . . . . ?
H17 C17 C18 C19 -173.6(16) . . . . ?
C16 C17 C18 C19 7(4) . . . . ?
H17 C17 C18 Br1 2(2) . . . . ?
C16 C17 C18 Br1 -178.1(18) . . . . ?
C17 C18 C19 H19 173.0(16) . . . . ?
Br1 C18 C19 H19 -2(2) . . . . ?
C17 C18 C19 C20 -7(4) . . . . ?
Br1 C18 C19 C20 177.7(18) . . . . ?
H19 C19 C20 H20 4.8(17) . . . . ?
C18 C19 C20 H20 -175.2(16) . . . . ?
H19 C19 C20 C15 -175.3(15) . . . . ?
C18 C19 C20 C15 5(4) . . . . ?
C16 C15 C20 H20 177.6(17) . . . . ?
C14 C15 C20 H20 -9(3) . . . . ?
C16 C15 C20 C19 -2(4) . . . . ?
C14 C15 C20 C19 171(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.796
_refine_diff_density_min         -3.358
_refine_diff_density_rms         0.220
