# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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/access/V1 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1475381'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H14 Cl2 N2 O2 Pt S'
_chemical_formula_sum            'C5 H14 Cl2 N2 O2 Pt S'
_chemical_formula_weight         432.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt Cl2 S O2 N2 C5 H8'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7950(7)
_cell_length_b                   8.6094(9)
_cell_length_c                   9.4837(9)
_cell_angle_alpha                99.166(8)
_cell_angle_beta                 91.628(8)
_cell_angle_gamma                114.355(9)
_cell_volume                     569.26(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6990
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4656
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081   57.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00  -38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081  131.0000  -36.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081  138.0000  138.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00  -13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081  -57.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -95.00   14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081  -19.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
  6 omega  -67.00  -42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081  -77.0000   90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0481661000
_diffrn_orient_matrix_UB_12      0.0468355000
_diffrn_orient_matrix_UB_13      -0.0237167000
_diffrn_orient_matrix_UB_21      -0.0066840000
_diffrn_orient_matrix_UB_22      0.0319287000
_diffrn_orient_matrix_UB_23      0.0723726000
_diffrn_orient_matrix_UB_31      0.0878782000
_diffrn_orient_matrix_UB_32      0.0725568000
_diffrn_orient_matrix_UB_33      0.0016146000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2440
_reflns_number_total             2607
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.930
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+3.1833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-O1 \\sim N1-O1A
 with sigma of 0.0001
 N1-C1A \\sim N1-C1
 with sigma of 0.0001
 S1-O2 \\sim S1-O2A
 with sigma of 0.0001
 S1-C3 \\sim S1-C3A
 with sigma of 0.0001
 S1-C4 \\sim S1-C4A
 with sigma of 0.0001
 C1A-C2A \\sim C2-C1
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C4A)
Uanis(O1A) = Uanis(O1)
Uanis(N2A) = Uanis(N2)
Uanis(C1A) = Uanis(C1)
Uanis(O2) = Uanis(S1) = Uanis(O2A)
Uanis(C3) = Uanis(C4) = Uanis(S1)
Uanis(C2) = Uanis(C2A)
Uanis(C5) = Uanis(C5A)
4. Others
 Sof(O1A)=Sof(H1A)=Sof(O2A)=Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(C2A)=
 Sof(H2AC)=Sof(H2AD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(O2)=Sof(O1)=Sof(H1)=Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C1)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C2)=Sof(H2C)=Sof(H2D)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2A(H2AC,H2AD), C2(H2C,H2D)
5.b X=CH2 refined with riding coordinates:
 N2A(H2AA,H2AB), N2(H2A,H2B)
5.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.92530(3) 0.87910(3) 0.71692(2) 0.01294(8) Uani 1 1 d . . . . .
Cl1 Cl 1.2350(2) 1.0214(2) 0.82033(17) 0.0232(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9264(2) 0.6103(2) 0.72394(18) 0.0236(3) Uani 1 1 d . . . . .
S1 S 0.9262(2) 1.13607(19) 0.72194(15) 0.0145(3) Uani 1 1 d D . . . .
O1A O 0.627(3) 0.734(2) 0.4685(3) 0.019(2) Uani 0.368(6) 1 d D . P A 2
H1A H 0.7200 0.7313 0.4314 0.029 Uiso 0.368(6) 1 calc GR . P A 2
O2A O 1.0848(7) 1.2602(8) 0.6605(6) 0.0145(3) Uani 0.368(6) 1 d D . P A 2
N1 N 0.6599(7) 0.7554(5) 0.6194(5) 0.0166(11) Uani 1 1 d D . . . .
N2A N 0.330(6) 0.638(4) 0.590(5) 0.018(3) Uani 0.368(6) 1 d . . P A 2
H2AA H 0.3259 0.6248 0.4975 0.021 Uiso 0.368(6) 1 calc R . P A 2
H2AB H 0.2273 0.6069 0.6303 0.021 Uiso 0.368(6) 1 calc R . P A 2
C1A C 0.4930(4) 0.703(3) 0.6672(3) 0.019(3) Uani 0.368(6) 1 d D . P A 2
C2A C 0.487(2) 0.733(2) 0.8264(4) 0.0190(18) Uani 0.368(6) 1 d D . P A 2
H2AC H 0.3886 0.7710 0.8499 0.023 Uiso 0.368(6) 1 calc R . P A 2
H2AD H 0.6073 0.8237 0.8724 0.023 Uiso 0.368(6) 1 calc R . P A 2
C3A C 0.9007(12) 1.2404(9) 0.8939(4) 0.030(3) Uani 0.368(6) 1 d D . P A 2
H3AA H 0.8711 1.3358 0.8825 0.044 Uiso 0.368(6) 1 calc GR . P A 2
H3AB H 1.0169 1.2828 0.9551 0.044 Uiso 0.368(6) 1 calc GR . P A 2
H3AC H 0.8003 1.1586 0.9361 0.044 Uiso 0.368(6) 1 calc GR . P A 2
C4A C 0.7257(5) 1.1226(10) 0.6151(7) 0.030(3) Uani 0.368(6) 1 d D . P A 2
H4AA H 0.7313 1.0798 0.5162 0.044 Uiso 0.368(6) 1 calc GR . P A 2
H4AB H 0.7269 1.2357 0.6245 0.044 Uiso 0.368(6) 1 calc GR . P A 2
H4AC H 0.6115 1.0449 0.6472 0.044 Uiso 0.368(6) 1 calc GR . P A 2
C5A C 0.449(3) 0.568(3) 0.8815(19) 0.025(2) Uani 0.368(6) 1 d . . P A 2
H5AA H 0.4282 0.5839 0.9810 0.038 Uiso 0.368(6) 1 calc GR . P A 2
H5AB H 0.5558 0.5403 0.8712 0.038 Uiso 0.368(6) 1 calc GR . P A 2
H5AC H 0.3386 0.4750 0.8274 0.038 Uiso 0.368(6) 1 calc GR . P A 2
O2 O 1.0565(7) 1.2534(6) 0.6370(4) 0.0145(3) Uani 0.632(6) 1 d D . P A 1
O1 O 0.6319(14) 0.7853(8) 0.4799(3) 0.019(2) Uani 0.632(6) 1 d D . P A 1
H1 H 0.7138 0.7752 0.4318 0.029 Uiso 0.632(6) 1 calc GR . P A 1
N2 N 0.339(3) 0.5914(18) 0.589(3) 0.018(3) Uani 0.632(6) 1 d . . P A 1
H2A H 0.3337 0.6107 0.5027 0.021 Uiso 0.632(6) 1 calc R . P A 1
H2B H 0.2368 0.5284 0.6222 0.021 Uiso 0.632(6) 1 calc R . P A 1
C1 C 0.5045(5) 0.6594(7) 0.6701(3) 0.019(3) Uani 0.632(6) 1 d D . P A 1
C3 C 0.9790(13) 1.2454(9) 0.9055(4) 0.0145(3) Uani 0.632(6) 1 d D . P A 1
H3A H 0.8832 1.1800 0.9610 0.022 Uiso 0.632(6) 1 calc GR . P A 1
H3B H 0.9820 1.3589 0.9116 0.022 Uiso 0.632(6) 1 calc GR . P A 1
H3C H 1.1000 1.2558 0.9424 0.022 Uiso 0.632(6) 1 calc GR . P A 1
C4 C 0.6946(4) 1.1262(8) 0.6872(9) 0.0145(3) Uani 0.632(6) 1 d D . P A 1
H4A H 0.6493 1.0776 0.5879 0.022 Uiso 0.632(6) 1 calc GR . P A 1
H4B H 0.7002 1.2411 0.7091 0.022 Uiso 0.632(6) 1 calc GR . P A 1
H4C H 0.6101 1.0547 0.7462 0.022 Uiso 0.632(6) 1 calc GR . P A 1
C2 C 0.5103(13) 0.6254(9) 0.8196(3) 0.0190(18) Uani 0.632(6) 1 d D . P A 1
H2C H 0.6407 0.6790 0.8624 0.023 Uiso 0.632(6) 1 calc R . P A 1
H2D H 0.4631 0.5013 0.8157 0.023 Uiso 0.632(6) 1 calc R . P A 1
C5 C 0.3942(15) 0.6944(15) 0.9139(11) 0.025(2) Uani 0.632(6) 1 d . . P A 1
H5A H 0.4341 0.8156 0.9125 0.038 Uiso 0.632(6) 1 calc GR . P A 1
H5B H 0.4122 0.6794 1.0105 0.038 Uiso 0.632(6) 1 calc GR . P A 1
H5C H 0.2627 0.6321 0.8784 0.038 Uiso 0.632(6) 1 calc GR . P A 1

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 0.01610(13) 0.00995(12) 0.01535(12) 0.00488(8) 0.00860(8) 0.00672(9)
Cl1 0.0243(8) 0.0176(8) 0.0273(8) 0.0055(6) -0.0035(6) 0.0083(6)
Cl2 0.0243(8) 0.0109(7) 0.0384(9) 0.0069(6) 0.0075(6) 0.0091(6)
S1 0.0163(6) 0.0106(6) 0.0178(6) 0.0042(5) 0.0062(5) 0.0062(5)
O1A 0.014(2) 0.023(6) 0.023(3) 0.017(3) 0.008(2) 0.006(4)
O2A 0.0163(6) 0.0106(6) 0.0178(6) 0.0042(5) 0.0062(5) 0.0062(5)
N1 0.018(2) 0.012(2) 0.020(3) 0.006(2) 0.011(2) 0.004(2)
N2A 0.019(4) 0.005(9) 0.022(3) -0.003(7) 0.012(2) -0.002(6)
C1A 0.022(4) 0.007(7) 0.026(4) 0.001(3) 0.013(3) 0.003(3)
C2A 0.020(4) 0.016(4) 0.024(4) 0.010(4) 0.015(3) 0.007(4)
C3A 0.014(6) 0.031(8) 0.041(8) 0.008(6) 0.010(5) 0.007(6)
C4A 0.014(6) 0.031(8) 0.041(8) 0.008(6) 0.010(5) 0.007(6)
C5A 0.031(5) 0.028(5) 0.017(4) -0.004(4) -0.007(4) 0.016(4)
O2 0.0163(6) 0.0106(6) 0.0178(6) 0.0042(5) 0.0062(5) 0.0062(5)
O1 0.014(2) 0.023(6) 0.023(3) 0.017(3) 0.008(2) 0.006(4)
N2 0.019(4) 0.005(9) 0.022(3) -0.003(7) 0.012(2) -0.002(6)
C1 0.022(4) 0.007(7) 0.026(4) 0.001(3) 0.013(3) 0.003(3)
C3 0.0163(6) 0.0106(6) 0.0178(6) 0.0042(5) 0.0062(5) 0.0062(5)
C4 0.0163(6) 0.0106(6) 0.0178(6) 0.0042(5) 0.0062(5) 0.0062(5)
C2 0.020(4) 0.016(4) 0.024(4) 0.010(4) 0.015(3) 0.007(4)
C5 0.031(5) 0.028(5) 0.017(4) -0.004(4) -0.007(4) 0.016(4)

_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 Cl1 2.3095(16) . ?
Pt1 Cl2 2.3294(16) . ?
Pt1 S1 2.2025(16) . ?
Pt1 N1 2.007(5) . ?
S1 O2A 1.470(3) . ?
S1 C3A 1.790(4) . ?
S1 C4A 1.790(4) . ?
S1 O2 1.470(3) . ?
S1 C3 1.790(4) . ?
S1 C4 1.790(4) . ?
O1A H1A 0.8200 . ?
O1A N1 1.415(6) . ?
N1 C1A 1.310(5) . ?
N1 O1 1.415(6) . ?
N1 C1 1.310(5) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N2A C1A 1.30(5) . ?
C1A C2A 1.496(4) . ?
C2A H2AC 0.9700 . ?
C2A H2AD 0.9700 . ?
C2A C5A 1.51(3) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
O1 H1 0.8200 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.34(2) . ?
C1 C2 1.496(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C5 1.514(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
Cl1 Pt1 Cl2 91.13(6) . . ?
S1 Pt1 Cl1 87.64(6) . . ?
S1 Pt1 Cl2 177.17(6) . . ?
N1 Pt1 Cl1 177.74(14) . . ?
N1 Pt1 Cl2 88.91(14) . . ?
N1 Pt1 S1 92.42(14) . . ?
O2A S1 Pt1 115.8(3) . . ?
O2A S1 C3A 109.1(4) . . ?
O2A S1 C4A 102.0(3) . . ?
C3A S1 Pt1 114.9(3) . . ?
C3A S1 C4A 101.4(4) . . ?
C4A S1 Pt1 111.9(3) . . ?
O2 S1 Pt1 118.6(2) . . ?
O2 S1 C3 107.7(3) . . ?
O2 S1 C4 109.0(3) . . ?
C3 S1 Pt1 107.2(3) . . ?
C3 S1 C4 99.2(4) . . ?
C4 S1 Pt1 113.2(2) . . ?
N1 O1A H1A 109.5 . . ?
O1A N1 Pt1 119.9(8) . . ?
C1A N1 Pt1 133.2(4) . . ?
C1A N1 O1A 106.2(9) . . ?
O1 N1 Pt1 116.2(5) . . ?
C1 N1 Pt1 129.2(4) . . ?
C1 N1 O1 114.4(6) . . ?
H2AA N2A H2AB 120.0 . . ?
C1A N2A H2AA 120.0 . . ?
C1A N2A H2AB 120.0 . . ?
N1 C1A C2A 117.4(6) . . ?
N2A C1A N1 126(2) . . ?
N2A C1A C2A 116(2) . . ?
C1A C2A H2AC 109.6 . . ?
C1A C2A H2AD 109.6 . . ?
C1A C2A C5A 110.2(16) . . ?
H2AC C2A H2AD 108.1 . . ?
C5A C2A H2AC 109.6 . . ?
C5A C2A H2AD 109.6 . . ?
S1 C3A H3AA 109.5 . . ?
S1 C3A H3AB 109.5 . . ?
S1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
S1 C4A H4AA 109.5 . . ?
S1 C4A H4AB 109.5 . . ?
S1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N1 O1 H1 109.5 . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
N1 C1 N2 120.2(10) . . ?
N1 C1 C2 120.5(5) . . ?
N2 C1 C2 119.3(11) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 H2D 109.0 . . ?
C1 C2 C5 112.7(7) . . ?
H2C C2 H2D 107.8 . . ?
C5 C2 H2C 109.0 . . ?
C5 C2 H2D 109.0 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1475377'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Cl2 F3 N2 O2 Pt S'
_chemical_formula_sum            'C10 H13 Cl2 F3 N2 O2 Pt S'
_chemical_formula_weight         548.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H13 Cl2 F3 N2 O2 Pt S'
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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1487(4)
_cell_length_b                   8.9180(5)
_cell_length_c                   13.5059(9)
_cell_angle_alpha                82.385(5)
_cell_angle_beta                 87.679(5)
_cell_angle_gamma                66.909(6)
_cell_volume                     785.01(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6010
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00   -6.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -57.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   22.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -99.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   53.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   38.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   48.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   57.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00    9.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -77.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   65.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -41.00   47.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   57.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega    2.00   87.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730   57.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   62.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  -99.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega  -24.00   62.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  -99.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega   -5.00   68.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730   38.0000  -90.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0418658000
_diffrn_orient_matrix_UB_12      0.0322162000
_diffrn_orient_matrix_UB_13      0.0344750000
_diffrn_orient_matrix_UB_21      -0.0739885000
_diffrn_orient_matrix_UB_22      0.0798813000
_diffrn_orient_matrix_UB_23      -0.0149807000
_diffrn_orient_matrix_UB_31      -0.0663997000
_diffrn_orient_matrix_UB_32      -0.0133880000
_diffrn_orient_matrix_UB_33      0.0373489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3289
_reflns_number_total             3602
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.60805(2) 0.83031(2) 0.64246(2) 0.01299(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55330(16) 1.02230(11) 0.75103(7) 0.0246(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80006(14) 0.94741(11) 0.54164(7) 0.0213(2) Uani 1 1 d . . . . .
S1 S 0.40121(14) 0.73688(10) 0.73046(6) 0.01295(18) Uani 1 1 d . . . . .
F0AA F 1.1848(6) 0.0569(3) 0.9738(2) 0.0643(10) Uani 1 1 d . . . . .
F1AA F 0.9807(5) 0.2647(5) 1.0354(2) 0.0919(15) Uani 1 1 d . . . . .
F2AA F 1.2660(6) 0.2531(5) 0.9826(2) 0.0853(13) Uani 1 1 d . . . . .
O1 O 0.6142(4) 0.7033(3) 0.44765(18) 0.0220(6) Uani 1 1 d . . . . .
H1 H 0.5345 0.8026 0.4388 0.033 Uiso 1 1 calc GR . . . .
O2 O 0.3668(4) 0.5982(3) 0.69782(18) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.6726(5) 0.6571(4) 0.5496(2) 0.0145(6) Uani 1 1 d . . . . .
N2 N 0.7775(5) 0.3941(4) 0.5059(2) 0.0197(7) Uani 1 1 d . . . . .
H2A H 0.7273 0.4328 0.4450 0.024 Uiso 1 1 calc R . . . .
H2B H 0.8383 0.2874 0.5232 0.024 Uiso 1 1 calc R . . . .
C1 C 0.7616(6) 0.4975(4) 0.5719(3) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.8493(5) 0.4292(4) 0.6733(3) 0.0136(7) Uani 1 1 d . . . . .
C3 C 0.1621(6) 0.9010(5) 0.7369(3) 0.0216(8) Uani 1 1 d . . . . .
H3A H 0.1014 0.9399 0.6698 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.1803 0.9911 0.7641 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.0723 0.8630 0.7805 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.4803(6) 0.6822(5) 0.8585(2) 0.0196(8) Uani 1 1 d . . . . .
H4A H 0.4980 0.7745 0.8830 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.6096 0.5862 0.8647 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.3769 0.6558 0.8981 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.7898(6) 0.3131(4) 0.7296(3) 0.0163(8) Uani 1 1 d . . . . .
H5 H 0.6937 0.2791 0.7033 0.020 Uiso 1 1 calc R . . . .
C6 C 0.8727(6) 0.2476(4) 0.8248(3) 0.0173(8) Uani 1 1 d . . . . .
H6 H 0.8310 0.1702 0.8643 0.021 Uiso 1 1 calc R . . . .
C7 C 1.0157(6) 0.2949(4) 0.8621(3) 0.0166(8) Uani 1 1 d . . . . .
C8 C 1.0770(6) 0.4101(4) 0.8062(3) 0.0191(8) Uani 1 1 d . . . . .
H8 H 1.1757 0.4419 0.8320 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9907(6) 0.4779(4) 0.7115(3) 0.0172(8) Uani 1 1 d . . . . .
H9 H 1.0292 0.5581 0.6728 0.021 Uiso 1 1 calc R . . . .
C10 C 1.1093(7) 0.2203(5) 0.9635(3) 0.0273(10) 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 0.01339(8) 0.01227(7) 0.01389(8) 0.00119(5) -0.00180(5) -0.00634(5)
Cl1 0.0330(6) 0.0182(5) 0.0282(5) -0.0071(4) 0.0018(4) -0.0147(4)
Cl2 0.0174(5) 0.0227(5) 0.0244(5) 0.0059(4) -0.0012(4) -0.0110(4)
S1 0.0134(4) 0.0144(4) 0.0117(4) -0.0013(3) -0.0009(4) -0.0061(3)
F0AA 0.096(3) 0.0366(17) 0.0426(18) 0.0142(14) -0.0335(18) -0.0103(17)
F1AA 0.062(2) 0.140(4) 0.0130(14) 0.0045(18) 0.0060(15) 0.020(2)
F2AA 0.107(3) 0.129(3) 0.052(2) 0.048(2) -0.059(2) -0.093(3)
O1 0.0273(16) 0.0224(14) 0.0104(12) 0.0030(11) -0.0042(12) -0.0044(12)
O2 0.0184(14) 0.0207(13) 0.0151(13) -0.0029(11) -0.0001(11) -0.0120(11)
N1 0.0176(16) 0.0184(16) 0.0068(14) 0.0029(12) -0.0036(12) -0.0073(13)
N2 0.0245(19) 0.0181(16) 0.0134(15) -0.0033(13) -0.0012(14) -0.0044(14)
C1 0.0133(18) 0.0193(19) 0.0150(18) -0.0008(15) 0.0020(15) -0.0093(15)
C2 0.0135(18) 0.0131(17) 0.0111(17) -0.0022(14) 0.0029(15) -0.0020(14)
C3 0.018(2) 0.023(2) 0.019(2) -0.0052(17) 0.0009(17) -0.0027(16)
C4 0.026(2) 0.026(2) 0.0098(17) -0.0007(16) -0.0041(16) -0.0133(17)
C5 0.0158(19) 0.0150(17) 0.0189(18) -0.0050(15) -0.0020(16) -0.0058(15)
C6 0.022(2) 0.0127(18) 0.0158(18) -0.0011(15) 0.0008(16) -0.0057(15)
C7 0.019(2) 0.0171(18) 0.0106(17) -0.0024(15) 0.0000(15) -0.0042(15)
C8 0.017(2) 0.0212(19) 0.0200(19) -0.0022(16) -0.0037(16) -0.0084(16)
C9 0.0153(19) 0.0154(18) 0.0194(19) -0.0018(15) 0.0026(16) -0.0049(15)
C10 0.035(3) 0.029(2) 0.021(2) 0.0007(18) -0.0082(19) -0.016(2)

_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 Cl1 2.3083(9) . ?
Pt1 Cl2 2.3291(9) . ?
Pt1 S1 2.2033(9) . ?
Pt1 N1 2.020(3) . ?
S1 O2 1.476(2) . ?
S1 C3 1.769(4) . ?
S1 C4 1.785(4) . ?
F0AA C10 1.330(5) . ?
F1AA C10 1.299(5) . ?
F2AA C10 1.307(5) . ?
O1 N1 1.414(4) . ?
N1 C1 1.309(4) . ?
N2 C1 1.336(4) . ?
C1 C2 1.480(5) . ?
C2 C5 1.393(5) . ?
C2 C9 1.386(5) . ?
C5 C6 1.392(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.393(5) . ?
C7 C10 1.500(5) . ?
C8 C9 1.396(5) . ?

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
Cl1 Pt1 Cl2 89.86(3) . . ?
S1 Pt1 Cl1 89.65(3) . . ?
S1 Pt1 Cl2 174.68(3) . . ?
N1 Pt1 Cl1 176.79(9) . . ?
N1 Pt1 Cl2 88.83(8) . . ?
N1 Pt1 S1 91.92(8) . . ?
O2 S1 Pt1 118.21(10) . . ?
O2 S1 C3 108.09(17) . . ?
O2 S1 C4 107.85(16) . . ?
C3 S1 Pt1 108.77(13) . . ?
C3 S1 C4 102.17(18) . . ?
C4 S1 Pt1 110.53(13) . . ?
O1 N1 Pt1 120.1(2) . . ?
C1 N1 Pt1 127.8(2) . . ?
C1 N1 O1 112.0(3) . . ?
N1 C1 N2 122.2(3) . . ?
N1 C1 C2 118.9(3) . . ?
N2 C1 C2 118.9(3) . . ?
C5 C2 C1 119.0(3) . . ?
C9 C2 C1 120.7(3) . . ?
C9 C2 C5 120.4(3) . . ?
C6 C5 C2 119.2(4) . . ?
C7 C6 C5 120.3(3) . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 C10 120.1(3) . . ?
C8 C7 C10 119.0(4) . . ?
C7 C8 C9 118.7(4) . . ?
C2 C9 C8 120.5(3) . . ?
F0AA C10 C7 112.3(3) . . ?
F1AA C10 F0AA 106.6(4) . . ?
F1AA C10 F2AA 107.4(4) . . ?
F1AA C10 C7 112.8(4) . . ?
F2AA C10 F0AA 103.2(4) . . ?
F2AA C10 C7 113.9(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 1475399'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H13 Cl2 N3 O4 Pt S'
_chemical_formula_sum            'C9 H13 Cl2 N3 O4 Pt S'
_chemical_formula_weight         525.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H8 N2 f3 pt1 o2 s1 cl2'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0238(3)
_cell_length_b                   9.0811(4)
_cell_length_c                   12.9083(3)
_cell_angle_alpha                91.147(3)
_cell_angle_beta                 94.584(3)
_cell_angle_gamma                111.834(4)
_cell_volume                     760.73(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1833
_cell_measurement_theta_min      2.8151
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152    0.0000   30.0000 127

#__ type_ start__ end____ width___ exp.time_
  7 omega  -87.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  -94.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  178.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -94.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega  -87.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -57.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega  -38.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 12 omega  -90.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -38.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega  -51.00  -16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega  -85.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega  -40.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   -6.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega  -25.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 21 omega  -15.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega    2.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   57.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 23 omega   60.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   57.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   32.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 25 omega   59.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   77.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega   -7.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   77.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 27 omega  -50.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   77.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 28 omega  -46.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   38.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 29 omega  -97.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  178.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 30 omega  -25.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 31 omega  -25.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 32 omega  -93.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 33 omega  -97.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  178.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 34 omega  -23.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   19.0000  120.0000 117

#__ type_ start__ end____ width___ exp.time_
 35 omega  -25.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 36 omega  -25.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000    0.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1006477000
_diffrn_orient_matrix_UB_12      0.0590342000
_diffrn_orient_matrix_UB_13      0.0013261000
_diffrn_orient_matrix_UB_21      -0.0287969000
_diffrn_orient_matrix_UB_22      0.0499652000
_diffrn_orient_matrix_UB_23      0.0330422000
_diffrn_orient_matrix_UB_31      0.0313325000
_diffrn_orient_matrix_UB_32      -0.0334750000
_diffrn_orient_matrix_UB_33      0.0442072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3330
_reflns_number_total             3488
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+1.5896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.58161(2) 0.13914(2) 0.85325(2) 0.01447(5) Uani 1 1 d . . . . .
Cl1 Cl 0.49917(15) -0.08287(11) 0.74401(8) 0.0274(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79471(14) 0.05232(12) 0.96134(7) 0.0260(2) Uani 1 1 d . . . . .
S1 S 0.36648(12) 0.21480(9) 0.75529(6) 0.01244(16) Uani 1 1 d . . . . .
O1 O 0.6181(4) 0.3117(3) 1.05540(18) 0.0232(6) Uani 1 1 d . . . . .
H1 H 0.5820 0.2152 1.0679 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.3424(4) 0.3627(3) 0.78809(18) 0.0163(5) Uani 1 1 d . . . . .
O3 O 1.0210(5) 0.7965(4) 0.5051(2) 0.0367(7) Uani 1 1 d . . . . .
O4 O 1.2031(4) 0.6503(3) 0.5208(2) 0.0280(6) Uani 1 1 d . . . . .
N1 N 0.6643(4) 0.3320(3) 0.9512(2) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.7651(5) 0.5972(4) 1.0017(2) 0.0203(6) Uani 1 1 d . . . . .
H2A H 0.7244 0.5739 1.0641 0.024 Uiso 1 1 calc R . . . .
H2B H 0.8198 0.6971 0.9856 0.024 Uiso 1 1 calc R . . . .
N3 N 1.0735(5) 0.6979(4) 0.5503(2) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.7441(5) 0.4819(4) 0.9318(2) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.8172(5) 0.5281(4) 0.8277(2) 0.0134(6) Uani 1 1 d . . . . .
C3 C 0.1189(6) 0.0624(4) 0.7432(3) 0.0238(8) Uani 1 1 d . . . . .
H3A H 0.1276 -0.0358 0.7152 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.0259 0.0936 0.6958 0.036 Uiso 1 1 calc GR . . . .
H3C H 0.0659 0.0449 0.8117 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.4337(6) 0.2320(5) 0.6252(3) 0.0224(8) Uani 1 1 d . . . . .
H4A H 0.5681 0.3182 0.6229 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.3292 0.2553 0.5811 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.4408 0.1319 0.5997 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.7557(5) 0.6371(4) 0.7744(3) 0.0160(7) Uani 1 1 d . . . . .
H5 H 0.6607 0.6758 0.8020 0.019 Uiso 1 1 calc R . . . .
C6 C 0.8335(5) 0.6888(4) 0.6810(3) 0.0155(7) Uani 1 1 d . . . . .
H6 H 0.7897 0.7604 0.6425 0.019 Uiso 1 1 calc R . . . .
C7 C 0.9775(5) 0.6335(4) 0.6446(2) 0.0155(7) Uani 1 1 d . . . . .
C8 C 1.0399(5) 0.5252(4) 0.6962(3) 0.0173(7) Uani 1 1 d . . . . .
H8 H 1.1377 0.4889 0.6694 0.021 Uiso 1 1 calc R . . . .
C9 C 0.9564(5) 0.4709(4) 0.7882(3) 0.0148(7) Uani 1 1 d . . . . .
H9 H 0.9943 0.3943 0.8244 0.018 Uiso 1 1 calc 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 0.01389(7) 0.01428(7) 0.01729(7) 0.00595(5) 0.00374(5) 0.00693(5)
Cl1 0.0297(5) 0.0165(4) 0.0391(5) -0.0016(4) 0.0009(4) 0.0127(4)
Cl2 0.0203(4) 0.0321(5) 0.0317(5) 0.0172(4) 0.0054(4) 0.0155(4)
S1 0.0120(4) 0.0139(4) 0.0124(4) 0.0012(3) 0.0015(3) 0.0059(3)
O1 0.0277(15) 0.0295(14) 0.0096(11) 0.0071(10) 0.0053(10) 0.0064(12)
O2 0.0196(13) 0.0160(12) 0.0163(11) 0.0003(9) 0.0011(10) 0.0101(10)
O3 0.0430(19) 0.0438(18) 0.0294(15) 0.0225(14) 0.0117(14) 0.0206(15)
O4 0.0272(15) 0.0339(16) 0.0215(13) -0.0001(11) 0.0123(11) 0.0080(12)
N1 0.0181(15) 0.0233(16) 0.0089(12) 0.0046(11) 0.0035(11) 0.0095(12)
N2 0.0242(16) 0.0213(16) 0.0135(14) -0.0018(12) 0.0031(12) 0.0061(13)
N3 0.0218(17) 0.0228(16) 0.0172(15) 0.0022(12) 0.0022(12) 0.0023(13)
C1 0.0107(16) 0.0231(18) 0.0132(15) 0.0018(13) 0.0010(12) 0.0079(14)
C2 0.0108(15) 0.0133(16) 0.0125(15) 0.0011(12) 0.0000(12) 0.0007(12)
C3 0.0171(18) 0.0199(19) 0.030(2) -0.0007(15) -0.0009(15) 0.0031(15)
C4 0.029(2) 0.031(2) 0.0118(16) -0.0001(14) 0.0048(14) 0.0150(17)
C5 0.0143(16) 0.0144(16) 0.0186(16) 0.0006(13) 0.0007(13) 0.0048(13)
C6 0.0178(17) 0.0100(15) 0.0173(16) -0.0003(12) -0.0018(13) 0.0042(13)
C7 0.0154(17) 0.0149(16) 0.0126(15) 0.0000(12) 0.0017(13) 0.0016(13)
C8 0.0140(17) 0.0194(17) 0.0168(16) -0.0026(13) 0.0008(13) 0.0047(14)
C9 0.0124(16) 0.0178(17) 0.0156(16) 0.0010(13) 0.0001(13) 0.0077(13)

_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 Cl1 2.2970(9) . ?
Pt1 Cl2 2.3232(8) . ?
Pt1 S1 2.2036(8) . ?
Pt1 N1 2.010(3) . ?
S1 O2 1.473(2) . ?
S1 C3 1.767(4) . ?
S1 C4 1.775(3) . ?
O1 H1 0.8400 . ?
O1 N1 1.409(3) . ?
O3 N3 1.230(4) . ?
O4 N3 1.226(4) . ?
N1 C1 1.303(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C1 1.326(4) . ?
N3 C7 1.464(4) . ?
C1 C2 1.489(4) . ?
C2 C5 1.392(4) . ?
C2 C9 1.391(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 C8 1.380(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 H9 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
Cl1 Pt1 Cl2 90.27(3) . . ?
S1 Pt1 Cl1 89.69(3) . . ?
S1 Pt1 Cl2 177.10(3) . . ?
N1 Pt1 Cl1 177.63(8) . . ?
N1 Pt1 Cl2 87.51(8) . . ?
N1 Pt1 S1 92.57(8) . . ?
O2 S1 Pt1 117.59(10) . . ?
O2 S1 C3 107.37(17) . . ?
O2 S1 C4 107.86(16) . . ?
C3 S1 Pt1 109.72(13) . . ?
C3 S1 C4 102.96(19) . . ?
C4 S1 Pt1 110.30(13) . . ?
N1 O1 H1 109.5 . . ?
O1 N1 Pt1 118.9(2) . . ?
C1 N1 Pt1 129.4(2) . . ?
C1 N1 O1 111.5(3) . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
O3 N3 C7 118.7(3) . . ?
O4 N3 O3 123.4(3) . . ?
O4 N3 C7 117.9(3) . . ?
N1 C1 N2 122.7(3) . . ?
N1 C1 C2 119.6(3) . . ?
N2 C1 C2 117.8(3) . . ?
C5 C2 C1 119.2(3) . . ?
C9 C2 C1 119.9(3) . . ?
C9 C2 C5 120.8(3) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5 120.2 . . ?
C6 C5 C2 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 N3 118.8(3) . . ?
C8 C7 N3 118.5(3) . . ?
C8 C7 C6 122.6(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.3(3) . . ?
C9 C8 H8 120.9 . . ?
C2 C9 H9 119.9 . . ?
C8 C9 C2 120.1(3) . . ?
C8 C9 H9 119.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1475400'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H22 N2 O3 Pt S2'
_chemical_formula_sum            'C9 H22 N2 O3 Pt S2'
_chemical_formula_weight         465.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H22 N2 O3 Pt S2'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   9.3250(8)
_cell_length_b                   18.8767(15)
_cell_length_c                   17.497(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3079.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0276
_cell_measurement_theta_min      2.6947
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5640
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   63.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  -30.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0045532000
_diffrn_orient_matrix_UB_12      -0.0141181000
_diffrn_orient_matrix_UB_13      0.0699908000
_diffrn_orient_matrix_UB_21      0.0338435000
_diffrn_orient_matrix_UB_22      0.0174688000
_diffrn_orient_matrix_UB_23      0.0221904000
_diffrn_orient_matrix_UB_31      -0.0217764000
_diffrn_orient_matrix_UB_32      0.0301932000
_diffrn_orient_matrix_UB_33      0.0197545000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1636
_reflns_number_total             1809
_reflns_odcompleteness_completeness 95.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.754
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+23.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.25464(2) 0.51911(2) 0.01166(9) Uani 1 2 d S T P . .
S1 S 0.5000 0.37267(8) 0.51135(12) 0.0249(4) Uani 1 2 d S T P . .
S2 S 0.5000 0.23243(9) 0.39497(10) 0.0172(3) Uani 1 2 d S T P . .
O1 O 0.5000 0.2622(2) 0.6316(3) 0.0158(9) Uani 1 2 d S T P . .
O2 O 0.5000 0.4083(3) 0.4376(4) 0.0482(17) Uani 1 2 d S T P . .
O3 O 0.5000 0.1569(3) 0.3776(3) 0.0243(10) Uani 1 2 d S T P . .
N1 N 0.5000 0.1949(3) 0.6700(3) 0.0130(10) Uani 1 2 d S T P . .
N2 N 0.5000 0.1541(3) 0.5462(3) 0.0133(10) Uani 1 2 d S T P . .
H2 H 0.5000 0.1199 0.5121 0.016 Uiso 1 2 calc RS T P . .
C1 C 0.5000 0.1422(3) 0.6232(3) 0.0114(11) Uani 1 2 d S T P . .
C2 C 0.5000 0.0671(3) 0.6538(4) 0.0141(12) Uani 1 2 d S T P . .
C3 C 0.3549(6) 0.4051(3) 0.5627(5) 0.0460(17) Uani 1 1 d . . . . .
H3A H 0.3563 0.4570 0.5617 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.3609 0.3887 0.6157 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.2656 0.3880 0.5397 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.3532(5) 0.2728(3) 0.3482(3) 0.0246(10) Uani 1 1 d . . . . .
H4A H 0.2641 0.2492 0.3636 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.3653 0.2686 0.2927 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.3487 0.3230 0.3623 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.5000 0.0663(4) 0.7401(4) 0.038(2) Uani 1 2 d S T P . .
H5A H 0.4159 0.0900 0.7589 0.056 Uiso 1 1 d R . . . .
H5B H 0.5000 0.0181 0.7575 0.056 Uiso 1 2 d RS T P . .
C6 C 0.3673(5) 0.0282(3) 0.6244(3) 0.0292(12) Uani 1 1 d . . . . .
H6A H 0.2808 0.0527 0.6421 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.3673 -0.0205 0.6438 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.3686 0.0275 0.5684 0.044 Uiso 1 1 calc GR . . . .

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 0.00904(12) 0.01020(12) 0.01574(15) 0.00308(9) 0.000 0.000
S1 0.0141(7) 0.0113(7) 0.0492(12) 0.0074(7) 0.000 0.000
S2 0.0117(6) 0.0265(8) 0.0135(8) 0.0095(7) 0.000 0.000
O1 0.017(2) 0.0131(19) 0.017(2) 0.0022(18) 0.000 0.000
O2 0.042(3) 0.026(3) 0.077(5) 0.034(3) 0.000 0.000
O3 0.035(3) 0.028(2) 0.011(2) -0.004(2) 0.000 0.000
N1 0.015(2) 0.013(2) 0.011(3) 0.000(2) 0.000 0.000
N2 0.019(2) 0.010(2) 0.011(3) -0.002(2) 0.000 0.000
C1 0.007(2) 0.016(3) 0.011(3) 0.004(2) 0.000 0.000
C2 0.014(3) 0.013(3) 0.016(3) 0.004(2) 0.000 0.000
C3 0.028(3) 0.017(2) 0.093(5) -0.004(3) 0.018(3) 0.007(2)
C4 0.0109(18) 0.041(3) 0.022(3) 0.017(2) -0.0036(19) -0.0004(18)
C5 0.079(6) 0.020(3) 0.014(4) 0.000(3) 0.000 0.000
C6 0.025(2) 0.022(2) 0.041(3) 0.007(2) -0.004(2) -0.0060(19)

_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 S1 2.2323(16) . ?
Pt1 S2 2.2122(17) . ?
Pt1 O1 1.972(5) . ?
Pt1 N2 1.956(5) . ?
S1 O2 1.455(7) . ?
S1 C3 1.736(6) 11_655 ?
S1 C3 1.736(6) . ?
S2 O3 1.458(5) . ?
S2 C4 1.768(4) 11_655 ?
S2 C4 1.768(4) . ?
O1 N1 1.437(6) . ?
N1 C1 1.289(8) . ?
N2 H2 0.8800 . ?
N2 C1 1.365(8) . ?
C1 C2 1.515(8) . ?
C2 C5 1.511(10) . ?
C2 C6 1.528(6) 11_655 ?
C2 C6 1.528(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9599 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 97.44(7) . . ?
O1 Pt1 S1 89.35(13) . . ?
O1 Pt1 S2 173.22(12) . . ?
N2 Pt1 S1 169.44(16) . . ?
N2 Pt1 S2 93.12(16) . . ?
N2 Pt1 O1 80.09(19) . . ?
O2 S1 Pt1 121.0(3) . . ?
O2 S1 C3 107.2(3) . . ?
O2 S1 C3 107.2(3) . 11_655 ?
C3 S1 Pt1 108.71(19) 11_655 . ?
C3 S1 Pt1 108.72(19) . . ?
C3 S1 C3 102.4(5) 11_655 . ?
O3 S2 Pt1 112.9(2) . . ?
O3 S2 C4 109.0(2) . . ?
O3 S2 C4 109.0(2) . 11_655 ?
C4 S2 Pt1 111.90(19) . . ?
C4 S2 Pt1 111.90(19) 11_655 . ?
C4 S2 C4 101.5(3) . 11_655 ?
N1 O1 Pt1 113.8(3) . . ?
C1 N1 O1 112.6(5) . . ?
Pt1 N2 H2 123.2 . . ?
C1 N2 Pt1 113.5(4) . . ?
C1 N2 H2 123.2 . . ?
N1 C1 N2 120.0(5) . . ?
N1 C1 C2 119.9(5) . . ?
N2 C1 C2 120.1(5) . . ?
C1 C2 C6 109.3(4) . 11_655 ?
C1 C2 C6 109.3(4) . . ?
C5 C2 C1 111.2(5) . . ?
C5 C2 C6 109.4(4) . . ?
C5 C2 C6 109.4(4) . 11_655 ?
C6 C2 C6 108.2(6) 11_655 . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.0 . . ?
H5A C5 H5B 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Pt1 O1 N1 C1 0.000(1) . . . . ?
Pt1 N2 C1 N1 0.000(1) . . . . ?
Pt1 N2 C1 C2 180.000(1) . . . . ?
O1 N1 C1 N2 0.000(2) . . . . ?
O1 N1 C1 C2 180.000(1) . . . . ?
N1 C1 C2 C5 0.000(2) . . . . ?
N1 C1 C2 C6 120.9(4) . . . . ?
N1 C1 C2 C6 -120.9(4) . . . 11_655 ?
N2 C1 C2 C5 180.000(2) . . . . ?
N2 C1 C2 C6 -59.1(4) . . . . ?
N2 C1 C2 C6 59.1(4) . . . 11_655 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1475389'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Cl2 N2 O2 Pt S'
_chemical_formula_sum            'C4 H12 Cl2 N2 O2 Pt S'
_chemical_formula_weight         418.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt Cl2 S O2 C4 N H6'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0458(6)
_cell_length_b                   11.8336(7)
_cell_length_c                   12.2420(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.759(8)
_cell_angle_gamma                90
_cell_volume                     1074.82(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2961
_cell_measurement_theta_min      2.6328
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.745
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00   -1.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -57.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00   12.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -19.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   20.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -99.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   33.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -61.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -57.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   37.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -89.00  -40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031 -178.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -57.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   57.0000   30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0444699000
_diffrn_orient_matrix_UB_12      -0.0101827000
_diffrn_orient_matrix_UB_13      -0.0432392000
_diffrn_orient_matrix_UB_21      0.0782108000
_diffrn_orient_matrix_UB_22      -0.0079835000
_diffrn_orient_matrix_UB_23      0.0456429000
_diffrn_orient_matrix_UB_31      -0.0184232000
_diffrn_orient_matrix_UB_32      -0.0584899000
_diffrn_orient_matrix_UB_33      0.0012984000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2111
_reflns_number_total             2472
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1), N2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.04102(3) 0.84738(2) 0.57219(2) 0.02099(8) Uani 1 1 d . . . . .
Cl1 Cl -0.0740(2) 0.96519(11) 0.67498(14) 0.0335(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3319(2) 0.90684(11) 0.68792(13) 0.0320(3) Uani 1 1 d . . . . .
S1 S -0.2257(2) 0.77301(11) 0.46581(15) 0.0300(3) Uani 1 1 d . . . . .
O1 O 0.1593(5) 0.7792(3) 0.3797(3) 0.0283(9) Uani 1 1 d . . . . .
H1 H 0.1375 0.8488 0.3705 0.042 Uiso 1 1 d R . . . .
O2 O -0.2430(6) 0.6552(3) 0.4981(5) 0.0532(14) Uani 1 1 d . . . . .
N1 N 0.1514(6) 0.7435(3) 0.4885(4) 0.0223(10) Uani 1 1 d . . . . .
N2 N 0.2836(6) 0.5820(4) 0.4530(4) 0.0321(12) Uani 1 1 d . . . . .
H2A H 0.2886 0.6111 0.3882 0.039 Uiso 1 1 d R . . . .
H2B H 0.3245 0.5134 0.4754 0.039 Uiso 1 1 d R . . . .
C1 C 0.2140(7) 0.6419(4) 0.5172(5) 0.0232(12) Uani 1 1 d . . . . .
C2 C 0.2118(8) 0.5917(5) 0.6280(5) 0.0332(14) Uani 1 1 d . . . . .
H2C H 0.1183 0.5334 0.6081 0.050 Uiso 1 1 calc GR . . . .
H2D H 0.1863 0.6509 0.6753 0.050 Uiso 1 1 calc GR . . . .
H2E H 0.3295 0.5578 0.6735 0.050 Uiso 1 1 calc GR . . . .
C3 C -0.2687(8) 0.7792(5) 0.3123(6) 0.0402(16) Uani 1 1 d . . . . .
H3A H -0.1810 0.7320 0.2958 0.060 Uiso 1 1 calc GR . . . .
H3B H -0.2580 0.8575 0.2899 0.060 Uiso 1 1 calc GR . . . .
H3C H -0.3908 0.7515 0.2665 0.060 Uiso 1 1 calc GR . . . .
C4 C -0.4127(8) 0.8502(5) 0.4697(6) 0.0399(17) Uani 1 1 d . . . . .
H4A H -0.4102 0.9272 0.4409 0.060 Uiso 1 1 calc GR . . . .
H4B H -0.4062 0.8531 0.5513 0.060 Uiso 1 1 calc GR . . . .
H4C H -0.5248 0.8129 0.4191 0.060 Uiso 1 1 calc GR . . . .

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 0.02698(13) 0.01586(11) 0.02307(13) 0.00009(8) 0.01290(10) 0.00167(8)
Cl1 0.0502(9) 0.0227(7) 0.0355(9) 0.0010(6) 0.0252(8) 0.0093(6)
Cl2 0.0333(8) 0.0312(7) 0.0298(8) -0.0033(6) 0.0101(7) -0.0027(6)
S1 0.0290(8) 0.0186(7) 0.0426(10) 0.0007(6) 0.0143(7) -0.0019(6)
O1 0.044(2) 0.0203(19) 0.026(2) 0.0050(16) 0.020(2) 0.0053(17)
O2 0.049(3) 0.022(2) 0.082(4) 0.010(2) 0.017(3) -0.0083(19)
N1 0.028(3) 0.022(2) 0.021(3) -0.0009(19) 0.013(2) -0.0004(19)
N2 0.046(3) 0.019(2) 0.041(3) 0.005(2) 0.028(3) 0.007(2)
C1 0.023(3) 0.018(3) 0.028(3) 0.001(2) 0.009(3) 0.000(2)
C2 0.047(4) 0.025(3) 0.031(4) 0.003(3) 0.019(3) 0.005(3)
C3 0.033(4) 0.041(4) 0.044(4) -0.014(3) 0.012(3) -0.005(3)
C4 0.030(4) 0.044(4) 0.054(5) 0.008(3) 0.025(4) 0.004(3)

_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 Cl1 2.2988(14) . ?
Pt1 Cl2 2.3268(15) . ?
Pt1 S1 2.2164(15) . ?
Pt1 N1 2.013(4) . ?
S1 O2 1.470(4) . ?
S1 C3 1.776(7) . ?
S1 C4 1.776(6) . ?
O1 H1 0.8402 . ?
O1 N1 1.422(6) . ?
N1 C1 1.298(6) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8801 . ?
N2 C1 1.331(7) . ?
C1 C2 1.487(8) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
Cl1 Pt1 Cl2 90.36(6) . . ?
S1 Pt1 Cl1 93.39(6) . . ?
S1 Pt1 Cl2 174.21(5) . . ?
N1 Pt1 Cl1 177.54(13) . . ?
N1 Pt1 Cl2 87.52(13) . . ?
N1 Pt1 S1 88.62(13) . . ?
O2 S1 Pt1 112.9(2) . . ?
O2 S1 C3 108.9(3) . . ?
O2 S1 C4 108.1(3) . . ?
C3 S1 Pt1 110.7(2) . . ?
C3 S1 C4 100.8(3) . . ?
C4 S1 Pt1 114.7(2) . . ?
N1 O1 H1 109.6 . . ?
O1 N1 Pt1 118.9(3) . . ?
C1 N1 Pt1 129.0(4) . . ?
C1 N1 O1 112.0(4) . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
N1 C1 N2 122.8(5) . . ?
N1 C1 C2 118.4(5) . . ?
N2 C1 C2 118.8(5) . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Pt1 N1 C1 N2 179.8(4) . . . . ?
Pt1 N1 C1 C2 -1.8(8) . . . . ?
O1 N1 C1 N2 2.6(7) . . . . ?
O1 N1 C1 C2 -179.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_4f
_database_code_depnum_ccdc_archive 'CCDC 1475683'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H17 N3 O5 Pt S2'
_chemical_formula_sum            'C11 H17 N3 O5 Pt S2'
_chemical_formula_weight         530.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H16 N3 O5 Pt S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7261(2)
_cell_length_b                   10.2167(3)
_cell_length_c                   18.8842(4)
_cell_angle_alpha                74.480(2)
_cell_angle_beta                 80.247(2)
_cell_angle_gamma                87.869(2)
_cell_volume                     1598.67(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1650
_cell_measurement_theta_min      4.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.111
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.984
_diffrn_reflns_theta_min         4.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   81.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  146.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  108.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  107.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega  141.00  166.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  131.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   10.0000   26.1819 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  153.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  119.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   87.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   93.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   91.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   84.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   93.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega   82.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 21 omega   79.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 22 omega   64.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 23 omega   64.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 26 omega   45.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 29 omega   54.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 30 omega   64.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   10.0000   26.1819 42

#__ type_ start__ end____ width___ exp.time_
 31 omega   62.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 32 omega   80.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000  161.6025 28

#__ type_ start__ end____ width___ exp.time_
 34 omega   70.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 35 omega   62.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   48.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000  161.6025 27

#__ type_ start__ end____ width___ exp.time_
 37 omega   30.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 38 omega   55.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 39 omega   33.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 40 omega   41.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 41 omega   45.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   32.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   84.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 44 omega   95.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 45 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 47 omega -114.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega -110.00  -48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354 -178.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 49 omega    3.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   87.0000  -25.3764 25

#__ type_ start__ end____ width___ exp.time_
 50 omega  -20.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   57.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 51 omega  -67.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   57.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 52 omega -111.00  -53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 53 omega  -51.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 54 omega  -47.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   11.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000  124.0891 25

#__ type_ start__ end____ width___ exp.time_
 56 omega   17.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  168.5343 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000    3.1242 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000 -144.2702 25

#__ type_ start__ end____ width___ exp.time_
 59 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -60.3371 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  115.9376 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   20.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000   39.6199 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   29.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -107.9637 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   33.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  123.6951 27

#__ type_ start__ end____ width___ exp.time_
 64 omega  103.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  -66.4053 36

#__ type_ start__ end____ width___ exp.time_
 65 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  -66.4053 26

#__ type_ start__ end____ width___ exp.time_
 66 omega   81.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000  168.9162 49

#__ type_ start__ end____ width___ exp.time_
 67 omega   41.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000   87.7424 26

#__ type_ start__ end____ width___ exp.time_
 68 omega   40.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000  168.9162 27

#__ type_ start__ end____ width___ exp.time_
 69 omega   37.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -19.8993 37

#__ type_ start__ end____ width___ exp.time_
 70 omega   43.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -177.8264 2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1439002000
_diffrn_orient_matrix_UB_12      -0.0388095000
_diffrn_orient_matrix_UB_13      -0.0275481000
_diffrn_orient_matrix_UB_21      0.0499024000
_diffrn_orient_matrix_UB_22      -0.1499108000
_diffrn_orient_matrix_UB_23      0.0189594000
_diffrn_orient_matrix_UB_31      -0.0943091000
_diffrn_orient_matrix_UB_32      -0.0226549000
_diffrn_orient_matrix_UB_33      0.0790706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5816
_reflns_number_total             6576
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(O1A)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C10(H10), C11(H11), N2A(H2A), C7A(H7A), C8A(H8A),
 C10A(H10A), C11A(H11A)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.74488(2) 0.29409(2) 0.19251(2) 0.01301(7) Uani 1 1 d . . . . .
S1 S 0.63190(15) 0.38809(12) 0.09314(6) 0.0151(2) Uani 1 1 d . . . . .
S2 S 0.84960(15) 0.49358(12) 0.18572(6) 0.0144(2) Uani 1 1 d . . . . .
O1 O 0.6668(4) 0.1104(4) 0.19834(18) 0.0171(7) Uani 1 1 d . . . . .
O2 O 0.7221(4) 0.4882(4) 0.02937(18) 0.0200(8) Uani 1 1 d . . . . .
O3 O 0.7510(4) 0.6147(4) 0.1683(2) 0.0209(8) Uani 1 1 d . . . . .
O4 O 0.9532(6) -0.4323(5) 0.5676(2) 0.0339(10) Uani 1 1 d . . . . .
O5 O 1.1025(5) -0.2719(5) 0.5735(2) 0.0297(9) Uani 1 1 d . . . . .
N1 N 0.7044(6) 0.0064(4) 0.2597(2) 0.0188(9) Uani 1 1 d . . . . .
N2 N 0.8230(5) 0.1878(4) 0.2822(2) 0.0164(8) Uani 1 1 d . . . . .
H2 H 0.8730 0.2223 0.3084 0.020 Uiso 1 1 calc R . . . .
N3 N 1.0084(6) -0.3174(5) 0.5441(2) 0.0236(10) Uani 1 1 d . . . . .
C1 C 0.7887(6) 0.0531(5) 0.2978(2) 0.0149(9) Uani 1 1 d . . . . .
C2 C 0.8485(6) -0.0475(5) 0.3607(3) 0.0190(10) Uani 1 1 d . . . . .
C3 C 0.4555(6) 0.4618(6) 0.1218(3) 0.0213(11) Uani 1 1 d . . . . .
H3A H 0.3938 0.3962 0.1614 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.4001 0.4909 0.0805 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.4761 0.5386 0.1390 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.5653(7) 0.2572(6) 0.0595(3) 0.0217(11) Uani 1 1 d . . . . .
H4A H 0.6528 0.2150 0.0366 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.4991 0.2955 0.0236 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.5080 0.1906 0.1004 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.9265(7) 0.4912(6) 0.2675(3) 0.0215(11) Uani 1 1 d . . . . .
H5A H 0.8444 0.4725 0.3097 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.9728 0.5779 0.2619 0.032 Uiso 1 1 calc GR . . . .
H5C H 1.0040 0.4218 0.2749 0.032 Uiso 1 1 calc GR . . . .
C6 C 1.0227(7) 0.5180(5) 0.1183(3) 0.0207(11) Uani 1 1 d . . . . .
H6A H 1.0901 0.4419 0.1309 0.031 Uiso 1 1 calc GR . . . .
H6B H 1.0745 0.5996 0.1178 0.031 Uiso 1 1 calc GR . . . .
H6C H 0.9968 0.5257 0.0700 0.031 Uiso 1 1 calc GR . . . .
C7 C 0.9791(7) -0.0136(6) 0.3860(3) 0.0240(11) Uani 1 1 d . . . . .
H7 H 1.0292 0.0695 0.3632 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0339(7) -0.1033(6) 0.4451(3) 0.0240(11) Uani 1 1 d . . . . .
H8 H 1.1203 -0.0812 0.4625 0.029 Uiso 1 1 calc R . . . .
C9 C 0.9581(7) -0.2261(6) 0.4776(3) 0.0219(11) Uani 1 1 d . . . . .
C10 C 0.8324(7) -0.2640(6) 0.4517(3) 0.0272(12) Uani 1 1 d . . . . .
H10 H 0.7851 -0.3486 0.4734 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7786(8) -0.1730(6) 0.3926(3) 0.0292(13) Uani 1 1 d . . . . .
H11 H 0.6943 -0.1969 0.3742 0.035 Uiso 1 1 calc R . . . .
Pt1A Pt 0.24619(2) 0.02434(2) 0.18696(2) 0.01270(7) Uani 1 1 d . . . . .
S1A S 0.12322(15) 0.01984(12) 0.09264(6) 0.0154(2) Uani 1 1 d . . . . .
S2A S 0.36116(15) -0.17132(12) 0.18203(6) 0.0150(2) Uani 1 1 d . . . . .
O1A O 0.1575(4) 0.2039(4) 0.19232(18) 0.0162(6) Uani 1 1 d . . . . .
O2A O 0.2124(4) -0.0251(4) 0.02922(18) 0.0207(8) Uani 1 1 d . . . . .
O3A O 0.2672(5) -0.2784(4) 0.1709(2) 0.0227(8) Uani 1 1 d . . . . .
O4A O 0.6511(6) 0.4672(5) 0.4682(3) 0.0335(10) Uani 1 1 d . . . . .
O5A O 0.6145(6) 0.2682(5) 0.5473(2) 0.0330(10) Uani 1 1 d . . . . .
N1A N 0.2013(5) 0.2519(4) 0.2496(2) 0.0162(6) Uani 1 1 d . . . . .
N2A N 0.3367(5) 0.0488(4) 0.2716(2) 0.0162(8) Uani 1 1 d . . . . .
H2A H 0.3918 -0.0111 0.2973 0.019 Uiso 1 1 calc R . . . .
N3A N 0.6024(6) 0.3493(5) 0.4876(3) 0.0251(10) Uani 1 1 d . . . . .
C1A C 0.3013(6) 0.1720(5) 0.2839(2) 0.0146(9) Uani 1 1 d . . . . .
C2A C 0.3741(6) 0.2178(5) 0.3386(3) 0.0170(10) Uani 1 1 d . . . . .
C3A C -0.0482(7) -0.0806(6) 0.1265(3) 0.0224(11) Uani 1 1 d . . . . .
H3AA H -0.0209 -0.1740 0.1446 0.034 Uiso 1 1 calc GR . . . .
H3AB H -0.1071 -0.0717 0.0868 0.034 Uiso 1 1 calc GR . . . .
H3AC H -0.1097 -0.0504 0.1662 0.034 Uiso 1 1 calc GR . . . .
C4A C 0.0468(7) 0.1836(6) 0.0570(3) 0.0219(11) Uani 1 1 d . . . . .
H4AA H -0.0150 0.2128 0.0970 0.033 Uiso 1 1 calc GR . . . .
H4AB H -0.0167 0.1796 0.0208 0.033 Uiso 1 1 calc GR . . . .
H4AC H 0.1308 0.2469 0.0339 0.033 Uiso 1 1 calc GR . . . .
C5A C 0.5271(6) -0.1353(5) 0.1099(3) 0.0206(11) Uani 1 1 d . . . . .
H5AA H 0.4938 -0.1001 0.0626 0.031 Uiso 1 1 calc GR . . . .
H5AB H 0.5848 -0.2171 0.1099 0.031 Uiso 1 1 calc GR . . . .
H5AC H 0.5921 -0.0692 0.1185 0.031 Uiso 1 1 calc GR . . . .
C6A C 0.4516(6) -0.2406(5) 0.2616(3) 0.0198(10) Uani 1 1 d . . . . .
H6AA H 0.5300 -0.1786 0.2634 0.030 Uiso 1 1 calc GR . . . .
H6AB H 0.4987 -0.3257 0.2583 0.030 Uiso 1 1 calc GR . . . .
H6AC H 0.3749 -0.2549 0.3059 0.030 Uiso 1 1 calc GR . . . .
C7A C 0.4472(6) 0.1241(5) 0.3904(3) 0.0176(10) Uani 1 1 d . . . . .
H7A H 0.4443 0.0322 0.3926 0.021 Uiso 1 1 calc R . . . .
C8A C 0.5246(7) 0.1677(6) 0.4390(3) 0.0203(11) Uani 1 1 d . . . . .
H8A H 0.5754 0.1062 0.4730 0.024 Uiso 1 1 calc R . . . .
C9A C 0.5238(7) 0.3030(6) 0.4351(3) 0.0204(11) Uani 1 1 d . . . . .
C10A C 0.4518(7) 0.3992(6) 0.3851(3) 0.0234(11) Uani 1 1 d . . . . .
H10A H 0.4540 0.4906 0.3840 0.028 Uiso 1 1 calc R . . . .
C11A C 0.3764(7) 0.3554(5) 0.3368(3) 0.0199(11) Uani 1 1 d . . . . .
H11A H 0.3266 0.4180 0.3028 0.024 Uiso 1 1 calc 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 0.01316(12) 0.01449(10) 0.01055(10) -0.00110(7) -0.00342(7) 0.00075(8)
S1 0.0155(6) 0.0169(5) 0.0114(5) -0.0001(4) -0.0041(4) -0.0010(4)
S2 0.0156(6) 0.0140(5) 0.0136(5) -0.0018(4) -0.0054(4) 0.0013(4)
O1 0.018(2) 0.0172(17) 0.0169(15) -0.0027(13) -0.0083(13) -0.0003(14)
O2 0.021(2) 0.0215(18) 0.0143(15) 0.0019(13) -0.0041(14) -0.0050(15)
O3 0.016(2) 0.0212(18) 0.0241(17) -0.0028(14) -0.0058(14) 0.0059(15)
O4 0.037(3) 0.029(2) 0.029(2) 0.0071(18) -0.0107(18) -0.001(2)
O5 0.033(3) 0.033(2) 0.0219(18) -0.0005(16) -0.0130(17) 0.0031(19)
N1 0.024(3) 0.0135(19) 0.0157(19) 0.0023(15) -0.0047(17) 0.0001(17)
N2 0.017(2) 0.018(2) 0.0144(18) -0.0013(15) -0.0079(15) -0.0022(17)
N3 0.022(3) 0.027(2) 0.017(2) 0.0004(18) -0.0002(17) 0.003(2)
C1 0.015(3) 0.015(2) 0.012(2) -0.0001(17) -0.0031(17) 0.0007(19)
C2 0.017(3) 0.020(2) 0.018(2) -0.0015(19) -0.0028(19) 0.004(2)
C3 0.017(3) 0.028(3) 0.016(2) 0.0002(19) -0.0067(19) 0.004(2)
C4 0.024(3) 0.023(3) 0.018(2) -0.0021(19) -0.007(2) -0.003(2)
C5 0.024(3) 0.025(3) 0.018(2) -0.007(2) -0.010(2) 0.001(2)
C6 0.020(3) 0.020(2) 0.019(2) -0.0011(19) 0.0004(19) -0.002(2)
C7 0.024(3) 0.023(3) 0.021(2) 0.002(2) -0.005(2) -0.003(2)
C8 0.021(3) 0.024(3) 0.024(2) 0.001(2) -0.006(2) -0.001(2)
C9 0.022(3) 0.021(3) 0.016(2) 0.0035(19) 0.000(2) 0.003(2)
C10 0.030(3) 0.020(3) 0.028(3) 0.005(2) -0.010(2) -0.004(2)
C11 0.031(4) 0.025(3) 0.031(3) 0.000(2) -0.014(2) -0.004(3)
Pt1A 0.01314(12) 0.01463(11) 0.01082(10) -0.00319(7) -0.00383(7) 0.00097(8)
S1A 0.0156(6) 0.0194(5) 0.0128(5) -0.0051(4) -0.0057(4) 0.0025(5)
S2A 0.0172(6) 0.0147(5) 0.0139(5) -0.0033(4) -0.0056(4) 0.0012(4)
O1A 0.0189(15) 0.0166(13) 0.0156(12) -0.0066(10) -0.0065(10) 0.0043(11)
O2A 0.021(2) 0.0278(19) 0.0150(16) -0.0080(14) -0.0037(14) 0.0045(16)
O3A 0.024(2) 0.0204(18) 0.0262(18) -0.0073(15) -0.0079(15) -0.0028(16)
O4A 0.035(3) 0.031(2) 0.043(2) -0.0171(19) -0.0156(19) 0.001(2)
O5A 0.037(3) 0.044(3) 0.0232(19) -0.0128(18) -0.0141(17) 0.001(2)
N1A 0.0189(15) 0.0166(13) 0.0156(12) -0.0066(10) -0.0065(10) 0.0043(11)
N2A 0.022(2) 0.0144(19) 0.0142(18) -0.0036(15) -0.0099(16) 0.0040(17)
N3A 0.027(3) 0.028(2) 0.027(2) -0.016(2) -0.0099(19) 0.003(2)
C1A 0.013(3) 0.018(2) 0.013(2) -0.0044(17) -0.0021(17) -0.0008(19)
C2A 0.016(3) 0.024(3) 0.013(2) -0.0072(18) -0.0040(18) 0.001(2)
C3A 0.021(3) 0.029(3) 0.020(2) -0.009(2) -0.008(2) 0.000(2)
C4A 0.023(3) 0.026(3) 0.019(2) -0.006(2) -0.010(2) 0.008(2)
C5A 0.021(3) 0.021(2) 0.016(2) -0.0012(19) -0.0014(19) 0.004(2)
C6A 0.019(3) 0.019(2) 0.022(2) -0.0036(19) -0.011(2) 0.006(2)
C7A 0.017(3) 0.020(2) 0.017(2) -0.0056(18) -0.0040(18) 0.001(2)
C8A 0.022(3) 0.024(3) 0.015(2) -0.0050(19) -0.0057(19) 0.003(2)
C9A 0.020(3) 0.029(3) 0.017(2) -0.012(2) -0.0066(19) -0.001(2)
C10A 0.030(3) 0.021(2) 0.020(2) -0.007(2) -0.005(2) 0.000(2)
C11A 0.024(3) 0.020(2) 0.016(2) -0.0043(18) -0.0049(19) 0.004(2)

_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 S1 2.2377(12) . ?
Pt1 S2 2.2281(12) . ?
Pt1 O1 1.989(4) . ?
Pt1 N2 1.965(4) . ?
S1 O2 1.482(4) . ?
S1 C3 1.754(6) . ?
S1 C4 1.779(5) . ?
S2 O3 1.476(4) . ?
S2 C5 1.779(5) . ?
S2 C6 1.780(5) . ?
O1 N1 1.423(5) . ?
O4 N3 1.224(7) . ?
O5 N3 1.233(7) . ?
N1 C1 1.294(7) . ?
N2 H2 0.8600 . ?
N2 C1 1.361(6) . ?
N3 C9 1.473(7) . ?
C1 C2 1.502(7) . ?
C2 C7 1.397(8) . ?
C2 C11 1.378(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.383(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(8) . ?
C9 C10 1.382(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C11 H11 0.9300 . ?
Pt1A S1A 2.2408(12) . ?
Pt1A S2A 2.2204(12) . ?
Pt1A O1A 1.985(3) . ?
Pt1A N2A 1.974(4) . ?
S1A O2A 1.484(3) . ?
S1A C3A 1.772(6) . ?
S1A C4A 1.779(6) . ?
S2A O3A 1.470(4) . ?
S2A C5A 1.786(5) . ?
S2A C6A 1.781(5) . ?
O1A N1A 1.413(5) . ?
O4A N3A 1.231(7) . ?
O5A N3A 1.225(7) . ?
N1A C1A 1.304(7) . ?
N2A H2A 0.8600 . ?
N2A C1A 1.355(6) . ?
N3A C9A 1.477(6) . ?
C1A C2A 1.481(7) . ?
C2A C7A 1.394(7) . ?
C2A C11A 1.397(7) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.395(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.365(8) . ?
C9A C10A 1.383(8) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.381(8) . ?
C11A H11A 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 90.81(4) . . ?
O1 Pt1 S1 91.60(11) . . ?
O1 Pt1 S2 175.85(11) . . ?
N2 Pt1 S1 171.27(13) . . ?
N2 Pt1 S2 97.68(13) . . ?
N2 Pt1 O1 80.05(16) . . ?
O2 S1 Pt1 118.54(17) . . ?
O2 S1 C3 108.8(2) . . ?
O2 S1 C4 108.4(2) . . ?
C3 S1 Pt1 109.39(17) . . ?
C3 S1 C4 101.2(3) . . ?
C4 S1 Pt1 109.17(19) . . ?
O3 S2 Pt1 117.16(17) . . ?
O3 S2 C5 108.5(2) . . ?
O3 S2 C6 108.9(2) . . ?
C5 S2 Pt1 111.96(19) . . ?
C5 S2 C6 100.7(3) . . ?
C6 S2 Pt1 108.26(18) . . ?
N1 O1 Pt1 114.2(3) . . ?
C1 N1 O1 111.4(4) . . ?
Pt1 N2 H2 123.9 . . ?
C1 N2 Pt1 112.1(3) . . ?
C1 N2 H2 123.9 . . ?
O4 N3 O5 123.9(5) . . ?
O4 N3 C9 118.7(5) . . ?
O5 N3 C9 117.4(5) . . ?
N1 C1 N2 122.0(5) . . ?
N1 C1 C2 117.4(5) . . ?
N2 C1 C2 120.6(5) . . ?
C7 C2 C1 119.0(5) . . ?
C11 C2 C1 121.2(5) . . ?
C11 C2 C7 119.8(5) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 120.0 . . ?
C8 C7 C2 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 N3 119.0(5) . . ?
C8 C9 C10 122.1(5) . . ?
C10 C9 N3 118.8(5) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C2 C11 C10 120.7(6) . . ?
C2 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
S2A Pt1A S1A 90.83(4) . . ?
O1A Pt1A S1A 92.15(10) . . ?
O1A Pt1A S2A 175.97(11) . . ?
N2A Pt1A S1A 172.42(13) . . ?
N2A Pt1A S2A 96.65(13) . . ?
N2A Pt1A O1A 80.43(16) . . ?
O2A S1A Pt1A 117.83(16) . . ?
O2A S1A C3A 108.3(2) . . ?
O2A S1A C4A 108.3(2) . . ?
C3A S1A Pt1A 110.27(18) . . ?
C3A S1A C4A 101.9(3) . . ?
C4A S1A Pt1A 109.15(18) . . ?
O3A S2A Pt1A 117.77(18) . . ?
O3A S2A C5A 109.1(2) . . ?
O3A S2A C6A 108.6(2) . . ?
C5A S2A Pt1A 107.83(18) . . ?
C6A S2A Pt1A 111.35(17) . . ?
C6A S2A C5A 100.8(3) . . ?
N1A O1A Pt1A 113.9(3) . . ?
C1A N1A O1A 111.9(4) . . ?
Pt1A N2A H2A 124.3 . . ?
C1A N2A Pt1A 111.4(3) . . ?
C1A N2A H2A 124.3 . . ?
O4A N3A C9A 117.4(5) . . ?
O5A N3A O4A 124.6(5) . . ?
O5A N3A C9A 118.0(5) . . ?
N1A C1A N2A 121.7(5) . . ?
N1A C1A C2A 118.3(4) . . ?
N2A C1A C2A 120.1(5) . . ?
C7A C2A C1A 119.9(5) . . ?
C7A C2A C11A 119.5(5) . . ?
C11A C2A C1A 120.6(5) . . ?
S1A C3A H3AA 109.5 . . ?
S1A C3A H3AB 109.5 . . ?
S1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
S1A C4A H4AA 109.5 . . ?
S1A C4A H4AB 109.5 . . ?
S1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
S2A C5A H5AA 109.5 . . ?
S2A C5A H5AB 109.5 . . ?
S2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
S2A C6A H6AA 109.5 . . ?
S2A C6A H6AB 109.5 . . ?
S2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7A 119.9 . . ?
C2A C7A C8A 120.3(5) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8A 120.9 . . ?
C9A C8A C7A 118.2(5) . . ?
C9A C8A H8A 120.9 . . ?
C8A C9A N3A 118.4(5) . . ?
C8A C9A C10A 123.4(5) . . ?
C10A C9A N3A 118.2(5) . . ?
C9A C10A H10A 121.0 . . ?
C11A C10A C9A 118.1(5) . . ?
C11A C10A H10A 121.0 . . ?
C2A C11A H11A 119.7 . . ?
C10A C11A C2A 120.6(5) . . ?
C10A C11A H11A 119.7 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -1 -9 0.1131 -5.9933 -0.9966 -9.0046 1.1492 -0.3204 -0.1242
6 0 -7 0.1305 6.0110 0.0139 -6.9943 -0.6728 0.1653 -1.1202
-1 3 12 0.0489 -1.0043 2.9932 11.9912 -0.3020 -0.2715 0.9751
0 -1 -12 0.0516 0.0084 -0.9912 -11.9911 0.3676 -0.0783 -0.9265
0 6 7 0.0302 0.0020 5.9940 6.9871 -0.4254 -0.7660 0.4165
1 -5 -9 0.0405 1.0015 -4.9916 -8.9861 0.2972 0.6279 -0.6919
1 -6 1 0.0354 0.9921 -5.9987 1.0091 0.0622 0.9679 0.1221
-1 6 -1 0.0273 -0.9921 5.9987 -1.0091 -0.0622 -0.9679 -0.1221
-1 6 7 0.0379 -0.9986 5.9929 6.9859 -0.2813 -0.8158 0.5108

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 1475378'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H14 Cl2 N2 O2 Pt S, C H4 O'
_chemical_formula_sum            'C10 H18 Cl2 N2 O3 Pt S'
_chemical_formula_weight         512.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt Cl2 S O2 N2 C10 H16'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7751(2)
_cell_length_b                   15.9278(5)
_cell_length_c                   13.8379(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.110(3)
_cell_angle_gamma                90
_cell_volume                     1669.01(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7020
_cell_measurement_theta_min      3.5530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00   38.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081    0.0000   60.0000 126

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   65.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       23.3456  -99.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00   92.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       23.3456 -178.0000  -30.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0075613000
_diffrn_orient_matrix_UB_12      0.0077059000
_diffrn_orient_matrix_UB_13      -0.0512828000
_diffrn_orient_matrix_UB_21      0.0142477000
_diffrn_orient_matrix_UB_22      -0.0432986000
_diffrn_orient_matrix_UB_23      -0.0076140000
_diffrn_orient_matrix_UB_31      -0.0921739000
_diffrn_orient_matrix_UB_32      -0.0072508000
_diffrn_orient_matrix_UB_33      -0.0091063000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3396
_reflns_number_total             3821
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.23860(2) 0.65882(2) 0.65940(2) 0.01061(5) Uani 1 1 d . . . . .
Cl1 Cl 0.08247(13) 0.78291(7) 0.64532(8) 0.0200(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49979(12) 0.73399(7) 0.67595(8) 0.0176(2) Uani 1 1 d . . . . .
S1 S -0.00787(12) 0.58569(7) 0.64223(7) 0.0143(2) Uani 1 1 d . . . . .
O1 O 0.4648(3) 0.53567(19) 0.58886(19) 0.0136(6) Uani 1 1 d . . . . .
H1 H 0.4056 0.5573 0.5364 0.020 Uiso 1 1 calc GR . . . .
O2 O 0.0064(3) 0.4934(2) 0.6334(2) 0.0194(7) Uani 1 1 d . . . . .
N1 N 0.3822(4) 0.5531(2) 0.6682(2) 0.0115(7) Uani 1 1 d . . . . .
N2 N 0.5058(4) 0.4259(2) 0.7256(2) 0.0198(8) Uani 1 1 d . . . . .
H2A H 0.5477 0.4192 0.6721 0.024 Uiso 1 1 calc R . . . .
H2B H 0.5250 0.3874 0.7723 0.024 Uiso 1 1 calc R . . . .
C1 C 0.4133(5) 0.4946(3) 0.7357(3) 0.0122(9) Uani 1 1 d . . . . .
C2 C 0.3468(5) 0.5059(3) 0.8276(3) 0.0123(9) Uani 1 1 d . . . . .
C3 C -0.1709(5) 0.6215(3) 0.5390(3) 0.0223(11) Uani 1 1 d . . . . .
H3A H -0.1345 0.6079 0.4775 0.034 Uiso 1 1 calc GR . . . .
H3B H -0.1844 0.6825 0.5437 0.034 Uiso 1 1 calc GR . . . .
H3C H -0.2837 0.5940 0.5388 0.034 Uiso 1 1 calc GR . . . .
C4 C -0.1077(5) 0.6069(3) 0.7431(3) 0.0229(11) Uani 1 1 d . . . . .
H4A H -0.1258 0.6676 0.7477 0.034 Uiso 1 1 calc GR . . . .
H4B H -0.0305 0.5869 0.8049 0.034 Uiso 1 1 calc GR . . . .
H4C H -0.2218 0.5781 0.7323 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.2528(4) 0.4405(3) 0.8592(3) 0.0141(9) Uani 1 1 d . . . . .
H5 H 0.2285 0.3905 0.8212 0.017 Uiso 1 1 calc R . . . .
C6 C 0.1951(5) 0.4493(3) 0.9469(3) 0.0162(9) Uani 1 1 d . . . . .
H6 H 0.1309 0.4053 0.9688 0.019 Uiso 1 1 calc R . . . .
C7 C 0.2316(5) 0.5229(3) 1.0025(3) 0.0168(9) Uani 1 1 d . . . . .
H7 H 0.1913 0.5289 1.0620 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3252(5) 0.5866(3) 0.9717(3) 0.0159(9) Uani 1 1 d . . . . .
H8 H 0.3503 0.6364 1.0101 0.019 Uiso 1 1 calc R . . . .
C9 C 0.3838(5) 0.5781(3) 0.8833(3) 0.0130(9) Uani 1 1 d . . . . .
H9 H 0.4489 0.6221 0.8619 0.016 Uiso 1 1 calc R . . . .
O1S O 0.2843(3) 0.6101(2) 0.4246(2) 0.0165(6) Uani 1 1 d . . . . .
H1S H 0.1932 0.5847 0.3945 0.025 Uiso 1 1 calc GR . . . .
C1S C 0.2579(6) 0.6990(3) 0.4119(3) 0.0266(11) Uani 1 1 d . . . . .
H1SA H 0.1682 0.7174 0.4468 0.040 Uiso 1 1 calc GR . . . .
H1SB H 0.2184 0.7118 0.3411 0.040 Uiso 1 1 calc GR . . . .
H1SC H 0.3692 0.7282 0.4390 0.040 Uiso 1 1 calc GR . . . .

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 0.01150(9) 0.00743(9) 0.01222(8) 0.00007(7) 0.00129(5) 0.00165(6)
Cl1 0.0218(5) 0.0123(6) 0.0247(5) 0.0012(5) 0.0026(4) 0.0069(4)
Cl2 0.0160(5) 0.0101(5) 0.0258(5) -0.0010(5) 0.0026(4) -0.0019(4)
S1 0.0129(5) 0.0122(6) 0.0173(5) 0.0005(5) 0.0021(4) 0.0005(4)
O1 0.0180(14) 0.0104(17) 0.0141(13) 0.0035(14) 0.0068(11) 0.0030(12)
O2 0.0149(14) 0.0142(18) 0.0267(16) -0.0026(15) 0.0002(11) -0.0041(12)
N1 0.0103(16) 0.011(2) 0.0139(16) -0.0011(16) 0.0038(12) -0.0019(14)
N2 0.029(2) 0.015(2) 0.0179(18) 0.0053(18) 0.0111(15) 0.0089(17)
C1 0.0093(19) 0.013(2) 0.0131(18) -0.0002(19) -0.0003(14) 0.0001(16)
C2 0.0103(19) 0.014(2) 0.0122(18) 0.0004(19) 0.0020(14) 0.0020(17)
C3 0.015(2) 0.027(3) 0.021(2) 0.001(2) -0.0046(16) 0.002(2)
C4 0.019(2) 0.028(3) 0.023(2) 0.002(2) 0.0082(17) 0.002(2)
C5 0.012(2) 0.012(2) 0.016(2) 0.0008(19) -0.0012(15) 0.0003(17)
C6 0.011(2) 0.020(3) 0.017(2) 0.003(2) 0.0018(15) -0.0032(18)
C7 0.014(2) 0.020(3) 0.0147(19) 0.001(2) -0.0004(15) 0.0044(18)
C8 0.020(2) 0.009(2) 0.017(2) 0.000(2) -0.0003(16) 0.0032(18)
C9 0.012(2) 0.008(2) 0.018(2) 0.0017(19) 0.0026(15) -0.0007(16)
O1S 0.0186(15) 0.0104(17) 0.0185(15) 0.0007(14) -0.0003(11) 0.0003(12)
C1S 0.044(3) 0.015(3) 0.021(2) 0.005(2) 0.008(2) 0.009(2)

_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 Cl1 2.3045(11) . ?
Pt1 Cl2 2.3236(10) . ?
Pt1 S1 2.2088(10) . ?
Pt1 N1 2.009(3) . ?
S1 O2 1.481(3) . ?
S1 C3 1.775(4) . ?
S1 C4 1.777(4) . ?
O1 H1 0.8400 . ?
O1 N1 1.420(4) . ?
N1 C1 1.302(5) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C1 1.334(5) . ?
C1 C2 1.488(5) . ?
C2 C5 1.398(6) . ?
C2 C9 1.378(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(5) . ?
C9 H9 0.9500 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.435(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

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
Cl1 Pt1 Cl2 89.90(4) . . ?
S1 Pt1 Cl1 90.90(4) . . ?
S1 Pt1 Cl2 179.02(4) . . ?
N1 Pt1 Cl1 177.39(9) . . ?
N1 Pt1 Cl2 87.98(9) . . ?
N1 Pt1 S1 91.20(9) . . ?
O2 S1 Pt1 116.91(11) . . ?
O2 S1 C3 107.8(2) . . ?
O2 S1 C4 108.0(2) . . ?
C3 S1 Pt1 111.14(16) . . ?
C3 S1 C4 102.2(2) . . ?
C4 S1 Pt1 109.75(16) . . ?
N1 O1 H1 109.5 . . ?
O1 N1 Pt1 117.3(2) . . ?
C1 N1 Pt1 130.8(3) . . ?
C1 N1 O1 111.8(3) . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
N1 C1 N2 121.9(3) . . ?
N1 C1 C2 118.8(4) . . ?
N2 C1 C2 119.3(4) . . ?
C5 C2 C1 119.0(4) . . ?
C9 C2 C1 120.6(4) . . ?
C9 C2 C5 120.3(4) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5 120.3 . . ?
C6 C5 C2 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C2 C9 C8 119.9(4) . . ?
C2 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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/access/V1 
# 
# 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_by-product_3c
_database_code_depnum_ccdc_archive 'CCDC 1475446'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 Cl3 O Pt S, C5 H13 N2 O'
_chemical_formula_sum            'C7 H19 Cl3 N2 O2 Pt S'
_chemical_formula_weight         496.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c14 n2 h16 cl2 s1 pt1'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5859(2)
_cell_length_b                   19.2634(7)
_cell_length_c                   12.7960(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.115(3)
_cell_angle_gamma                90
_cell_volume                     1457.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9000
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -14.00   1.0000   87.7700
omega____ theta____ kappa____ phi______ frames
    -      -20.2518  -38.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -35.00   1.0000   87.7700
omega____ theta____ kappa____ phi______ frames
    -      -20.2518 -178.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -44.00   1.0000   87.7700
omega____ theta____ kappa____ phi______ frames
    -      -20.2518 -178.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   25.00   74.00   1.0000   87.7700
omega____ theta____ kappa____ phi______ frames
    -       21.1893   57.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega  -72.00  -47.00   1.0000   87.7700
omega____ theta____ kappa____ phi______ frames
    -      -20.2518  -77.0000 -180.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0833734000
_diffrn_orient_matrix_UB_12      -0.0104541000
_diffrn_orient_matrix_UB_13      0.0388919000
_diffrn_orient_matrix_UB_21      0.0285041000
_diffrn_orient_matrix_UB_22      -0.0247346000
_diffrn_orient_matrix_UB_23      -0.0412309000
_diffrn_orient_matrix_UB_31      0.0625049000
_diffrn_orient_matrix_UB_32      0.0252367000
_diffrn_orient_matrix_UB_33      -0.0243809000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2976
_reflns_number_total             3352
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.771
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+0.0416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1), N1(H1A), N2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.37553(2) 0.40453(2) 0.36559(2) 0.00836(5) Uani 1 1 d . . . . .
Cl1 Cl 0.19192(16) 0.50598(5) 0.36261(8) 0.0144(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50533(16) 0.45575(5) 0.24232(8) 0.0149(2) Uani 1 1 d . . . . .
Cl3 Cl 0.55845(15) 0.30221(5) 0.36108(8) 0.0149(2) Uani 1 1 d . . . . .
S1 S 0.26718(15) 0.35257(5) 0.48628(8) 0.00994(19) Uani 1 1 d . . . . .
O1 O 0.0926(4) 0.23581(14) 0.1974(2) 0.0164(6) Uani 1 1 d . . . . .
H1 H 0.2217 0.2474 0.2478 0.025 Uiso 1 1 d R . . . .
O2 O 0.1400(4) 0.28617(14) 0.4447(2) 0.0123(6) Uani 1 1 d . . . . .
N1 N 0.0137(5) 0.28504(17) 0.1094(3) 0.0127(7) Uani 1 1 d . . . . .
H1A H 0.0589 0.2847 0.0541 0.015 Uiso 1 1 d R . . . .
N2 N -0.1796(5) 0.33459(17) 0.1981(3) 0.0123(7) Uani 1 1 d . . . . .
H2A H -0.1168 0.3049 0.2558 0.015 Uiso 1 1 d R . . . .
H2B H -0.2755 0.3658 0.1998 0.015 Uiso 1 1 d R . . . .
C1 C -0.1306(6) 0.33231(19) 0.1100(3) 0.0096(8) Uani 1 1 d . . . . .
C2 C -0.2324(6) 0.3836(2) 0.0105(3) 0.0110(8) Uani 1 1 d . . . . .
C3 C 0.5112(6) 0.3347(2) 0.6172(3) 0.0177(9) Uani 1 1 d . . . . .
H3A H 0.5931 0.3770 0.6477 0.027 Uiso 1 1 calc GR . . . .
H3B H 0.6059 0.3024 0.6019 0.027 Uiso 1 1 calc GR . . . .
H3C H 0.4668 0.3150 0.6729 0.027 Uiso 1 1 calc GR . . . .
C4 C 0.1102(7) 0.4059(2) 0.5362(4) 0.0195(9) Uani 1 1 d . . . . .
H4A H -0.0287 0.4193 0.4716 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.1966 0.4467 0.5723 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.0775 0.3808 0.5918 0.029 Uiso 1 1 calc GR . . . .
C5 C -0.1445(6) 0.3722(2) -0.0810(3) 0.0141(8) Uani 1 1 d . . . . .
H5A H 0.0173 0.3761 -0.0448 0.021 Uiso 1 1 calc GR . . . .
H5B H -0.2082 0.4066 -0.1410 0.021 Uiso 1 1 calc GR . . . .
H5C H -0.1877 0.3268 -0.1144 0.021 Uiso 1 1 calc GR . . . .
C6 C -0.1681(6) 0.4574(2) 0.0616(3) 0.0146(8) Uani 1 1 d . . . . .
H6A H -0.2318 0.4909 0.0001 0.022 Uiso 1 1 calc GR . . . .
H6B H -0.0065 0.4620 0.0988 0.022 Uiso 1 1 calc GR . . . .
H6C H -0.2262 0.4651 0.1175 0.022 Uiso 1 1 calc GR . . . .
C7 C -0.4930(6) 0.3760(2) -0.0463(3) 0.0150(8) Uani 1 1 d . . . . .
H7A H -0.5587 0.4062 -0.1126 0.022 Uiso 1 1 calc GR . . . .
H7B H -0.5485 0.3883 0.0091 0.022 Uiso 1 1 calc GR . . . .
H7C H -0.5334 0.3288 -0.0707 0.022 Uiso 1 1 calc GR . . . .

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 0.00922(7) 0.00745(8) 0.00943(7) 0.00068(6) 0.00502(6) 0.00019(6)
Cl1 0.0196(4) 0.0092(5) 0.0177(5) 0.0014(4) 0.0112(4) 0.0031(4)
Cl2 0.0191(4) 0.0134(5) 0.0178(5) 0.0041(4) 0.0131(4) 0.0032(4)
Cl3 0.0174(4) 0.0100(5) 0.0218(5) 0.0034(4) 0.0127(4) 0.0041(4)
S1 0.0119(4) 0.0089(5) 0.0102(4) -0.0004(4) 0.0060(4) -0.0007(4)
O1 0.0216(14) 0.0145(15) 0.0102(13) 0.0030(12) 0.0044(12) 0.0054(13)
O2 0.0139(13) 0.0083(14) 0.0159(13) -0.0001(12) 0.0077(11) -0.0036(12)
N1 0.0135(15) 0.0139(18) 0.0109(15) 0.0011(15) 0.0056(13) 0.0017(15)
N2 0.0154(15) 0.0107(17) 0.0144(16) 0.0018(14) 0.0098(14) 0.0039(14)
C1 0.0079(16) 0.0073(19) 0.0129(18) -0.0032(16) 0.0040(15) -0.0041(15)
C2 0.0118(17) 0.010(2) 0.0120(18) 0.0012(16) 0.0060(15) 0.0027(16)
C3 0.0144(19) 0.023(2) 0.0119(19) 0.0035(18) 0.0019(16) -0.0069(18)
C4 0.027(2) 0.016(2) 0.027(2) -0.002(2) 0.023(2) 0.0007(19)
C5 0.024(2) 0.008(2) 0.0120(19) 0.0029(17) 0.0092(17) 0.0043(18)
C6 0.0154(19) 0.014(2) 0.0157(19) -0.0012(18) 0.0078(16) -0.0021(17)
C7 0.0131(18) 0.013(2) 0.0156(19) 0.0000(18) 0.0036(16) 0.0037(17)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.2896(9) . ?
Pt1 Cl2 2.3193(9) . ?
Pt1 Cl3 2.3240(9) . ?
Pt1 S1 2.2060(9) . ?
S1 O2 1.493(3) . ?
S1 C3 1.771(4) . ?
S1 C4 1.765(4) . ?
O1 H1 0.8400 . ?
O1 N1 1.387(4) . ?
N1 H1A 0.8799 . ?
N1 C1 1.319(5) . ?
N2 H2A 0.8799 . ?
N2 H2B 0.8802 . ?
N2 C1 1.302(4) . ?
C1 C2 1.515(5) . ?
C2 C5 1.532(5) . ?
C2 C6 1.544(5) . ?
C2 C7 1.549(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
Cl1 Pt1 Cl2 88.61(3) . . ?
Cl1 Pt1 Cl3 177.79(3) . . ?
Cl2 Pt1 Cl3 89.63(3) . . ?
S1 Pt1 Cl1 93.88(3) . . ?
S1 Pt1 Cl2 177.16(3) . . ?
S1 Pt1 Cl3 87.91(3) . . ?
O2 S1 Pt1 116.28(11) . . ?
O2 S1 C3 107.70(18) . . ?
O2 S1 C4 107.59(17) . . ?
C3 S1 Pt1 108.17(13) . . ?
C4 S1 Pt1 114.23(14) . . ?
C4 S1 C3 101.7(2) . . ?
N1 O1 H1 109.5 . . ?
O1 N1 H1A 120.7 . . ?
C1 N1 O1 118.7(3) . . ?
C1 N1 H1A 120.6 . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
N1 C1 C2 119.9(3) . . ?
N2 C1 N1 118.9(4) . . ?
N2 C1 C2 121.2(3) . . ?
C1 C2 C5 111.9(3) . . ?
C1 C2 C6 107.9(3) . . ?
C1 C2 C7 108.8(3) . . ?
C5 C2 C6 109.2(3) . . ?
C5 C2 C7 109.9(3) . . ?
C6 C2 C7 109.0(3) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 N1 C1 N2 5.5(5) . . . . ?
O1 N1 C1 C2 -175.7(3) . . . . ?
N1 C1 C2 C5 -0.5(5) . . . . ?
N1 C1 C2 C6 -120.7(3) . . . . ?
N1 C1 C2 C7 121.1(4) . . . . ?
N2 C1 C2 C5 178.3(3) . . . . ?
N2 C1 C2 C6 58.1(4) . . . . ?
N2 C1 C2 C7 -60.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
