# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1874328'
loop_
_audit_author_name
_audit_author_address
dengjungang123
;guangxi nomal university
China
;
_audit_update_record             
;
2018-10-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H17 Cl N2 O3 Pt S'
_chemical_formula_sum            'C16 H17 Cl N2 O3 Pt S'
_chemical_formula_weight         547.92
_chemical_melting_point          ?
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.042(4)
_cell_length_b                   21.179(8)
_cell_length_c                   9.137(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.576(5)
_cell_angle_gamma                90.00
_cell_volume                     1781.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    8.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57425
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21129
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3473
_reflns_number_total             3663
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.185
_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     220
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0277
_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     
'calc w=1/[σ²(Fo²)+(0.0410P)²+5.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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), C12(H12), C16(H16), C21(H21), C29(H29), C31(H31), C33(H33),
 C35(H35), C(H)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.146343(18) 0.277284(8) 0.39964(2) 0.02288(8) Uani 1 d . . .
S1 S 0.30240(13) 0.35087(6) 0.53354(15) 0.0292(3) Uani 1 d . . .
Cl1 Cl 0.28409(15) 0.20397(6) 0.58287(15) 0.0372(3) Uani 1 d . . .
O1 O 0.0179(4) 0.20772(16) 0.2665(4) 0.0311(8) Uani 1 d . . .
N2 N 0.0008(4) 0.32730(19) 0.2189(5) 0.0253(8) Uani 1 d . . .
N1 N -0.0970(5) 0.2896(2) 0.0982(5) 0.0279(9) Uani 1 d . . .
C5 C -0.0135(5) 0.3880(2) 0.2080(6) 0.0283(10) Uani 1 d . . .
H5 H 0.0562 0.4087 0.2946 0.034 Uiso 1 calc . . R
C6 C -0.2600(6) 0.1984(3) -0.1375(7) 0.0358(12) Uani 1 d . . .
H6 H -0.2678 0.2404 -0.1692 0.043 Uiso 1 calc . . R
C7 C -0.0772(5) 0.2293(2) 0.1333(6) 0.0263(10) Uani 1 d . . .
O2 O -0.2750(6) 0.3627(2) -0.1122(6) 0.0685(17) Uani 1 d . . .
H2 H -0.2214 0.3360 -0.0521 0.103 Uiso 1 calc . . GR
C12 C -0.2427(8) 0.0744(3) -0.0419(9) 0.0547(17) Uani 1 d . . .
H12 H -0.2386 0.0327 -0.0085 0.066 Uiso 1 calc . . R
C16 C -0.0813(6) 0.4952(2) 0.1392(7) 0.0376(12) Uani 1 d . . .
H16 H -0.0050 0.5042 0.2362 0.045 Uiso 1 calc . . R
C18 C -0.1122(5) 0.4317(2) 0.0932(6) 0.0289(10) Uani 1 d . . .
C19 C -0.1696(5) 0.1822(2) 0.0167(6) 0.0285(10) Uani 1 d . . .
C20 C -0.2295(6) 0.4204(3) -0.0537(7) 0.0384(12) Uani 1 d . . .
C21 C -0.3390(6) 0.1528(3) -0.2454(7) 0.0431(14) Uani 1 d . . .
H21 H -0.3981 0.1640 -0.3497 0.052 Uiso 1 calc . . R
C25 C 0.4725(6) 0.3292(3) 0.5308(7) 0.0430(14) Uani 1 d . . .
H25A H 0.4989 0.2877 0.5756 0.064 Uiso 1 calc . . GR
H25B H 0.5455 0.3589 0.5927 0.064 Uiso 1 calc . . GR
H25C H 0.4650 0.3292 0.4227 0.064 Uiso 1 calc . . GR
C26 C 0.3400(8) 0.3483(3) 0.7398(7) 0.0495(16) Uani 1 d . . .
H26A H 0.2522 0.3560 0.7551 0.074 Uiso 1 calc . . GR
H26B H 0.4105 0.3801 0.7946 0.074 Uiso 1 calc . . GR
H26C H 0.3776 0.3075 0.7816 0.074 Uiso 1 calc . . GR
C29 C -0.1626(7) 0.1197(3) 0.0633(8) 0.0446(14) Uani 1 d . . .
H29 H -0.1028 0.1084 0.1673 0.053 Uiso 1 calc . . R
C31 C -0.3298(6) 0.0906(3) -0.1978(8) 0.0477(15) Uani 1 d . . .
H31 H -0.3821 0.0597 -0.2703 0.057 Uiso 1 calc . . R
O3 O 0.2725(5) 0.41660(19) 0.4800(6) 0.0546(13) Uani 1 d . . .
C33 C -0.3064(7) 0.4711(3) -0.1444(8) 0.0493(16) Uani 1 d . . .
H33 H -0.3845 0.4633 -0.2407 0.059 Uiso 1 calc . . R
C35 C -0.1591(7) 0.5447(3) 0.0467(8) 0.0426(13) Uani 1 d . . .
H35 H -0.1354 0.5860 0.0818 0.051 Uiso 1 calc . . R
C C -0.2709(7) 0.5330(3) -0.0963(8) 0.0464(15) Uani 1 d . . .
H H -0.3226 0.5661 -0.1607 0.056 Uiso 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 0.01795(12) 0.02200(12) 0.02355(12) -0.00017(6) 0.00290(8) -0.00056(6)
S1 0.0252(6) 0.0281(6) 0.0262(6) -0.0011(5) 0.0018(5) -0.0048(5)
Cl1 0.0385(7) 0.0301(6) 0.0297(6) 0.0052(5) -0.0004(5) 0.0022(5)
O1 0.0276(19) 0.0208(16) 0.0336(19) 0.0007(14) 0.0003(15) -0.0011(14)
N2 0.0167(18) 0.027(2) 0.028(2) -0.0005(16) 0.0050(16) -0.0014(15)
N1 0.024(2) 0.026(2) 0.026(2) -0.0037(16) 0.0024(17) -0.0021(17)
C5 0.022(2) 0.026(2) 0.031(2) 0.0009(19) 0.0039(19) -0.0005(19)
C6 0.029(3) 0.034(3) 0.039(3) -0.005(2) 0.007(2) 0.001(2)
C7 0.021(2) 0.028(3) 0.030(3) 0.0024(19) 0.010(2) 0.0032(18)
O2 0.069(3) 0.028(2) 0.055(3) 0.000(2) -0.032(2) 0.001(2)
C12 0.057(4) 0.029(3) 0.062(4) -0.009(3) 0.008(3) -0.007(3)
C16 0.032(3) 0.029(3) 0.042(3) -0.002(2) 0.005(2) -0.001(2)
C18 0.023(2) 0.030(3) 0.031(3) 0.003(2) 0.008(2) 0.003(2)
C19 0.023(2) 0.024(2) 0.034(3) -0.0051(19) 0.007(2) -0.0005(18)
C20 0.035(3) 0.027(3) 0.041(3) 0.000(2) 0.003(2) 0.000(2)
C21 0.027(3) 0.058(4) 0.035(3) -0.013(3) 0.003(2) 0.001(2)
C25 0.024(3) 0.064(4) 0.039(3) -0.008(3) 0.010(2) -0.012(3)
C26 0.056(4) 0.059(4) 0.032(3) -0.016(3) 0.016(3) -0.018(3)
C29 0.041(3) 0.034(3) 0.045(3) -0.002(3) 0.002(3) -0.005(2)
C31 0.032(3) 0.048(4) 0.055(4) -0.026(3) 0.008(3) -0.008(3)
O3 0.050(3) 0.028(2) 0.058(3) 0.0021(19) -0.009(2) -0.0074(18)
C33 0.044(3) 0.036(3) 0.046(3) 0.008(3) -0.006(3) 0.004(3)
C35 0.046(3) 0.024(3) 0.052(3) -0.005(2) 0.013(3) 0.003(2)
C 0.045(3) 0.029(3) 0.056(4) 0.015(3) 0.011(3) 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 S1 2.2018(13) . ?
Pt1 Cl1 2.2967(14) . ?
Pt1 O1 2.015(4) . ?
Pt1 N2 2.014(4) . ?
S1 C25 1.779(6) . ?
S1 C26 1.769(6) . ?
S1 O3 1.466(4) . ?
O1 C7 1.293(6) . ?
N2 N1 1.397(6) . ?
N2 C5 1.294(6) . ?
N1 C7 1.313(6) . ?
C5 C18 1.451(7) . ?
C6 C19 1.380(8) . ?
C6 C21 1.381(8) . ?
C7 C19 1.483(7) . ?
O2 C20 1.339(7) . ?
C12 C29 1.369(9) . ?
C12 C31 1.385(10) . ?
C16 C18 1.407(7) . ?
C16 C35 1.376(8) . ?
C18 C20 1.408(7) . ?
C19 C29 1.382(8) . ?
C20 C33 1.387(8) . ?
C21 C31 1.377(9) . ?
C33 C 1.382(9) . ?
C35 C 1.362(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 Cl1 89.21(5) . . ?
O1 Pt1 S1 174.07(12) . . ?
O1 Pt1 Cl1 89.95(11) . . ?
N2 Pt1 S1 101.84(12) . . ?
N2 Pt1 Cl1 168.95(12) . . ?
N2 Pt1 O1 79.05(15) . . ?
C25 S1 Pt1 106.5(2) . . ?
C26 S1 Pt1 111.8(2) . . ?
C26 S1 C25 102.1(3) . . ?
O3 S1 Pt1 118.77(17) . . ?
O3 S1 C25 108.1(3) . . ?
O3 S1 C26 108.2(3) . . ?
C7 O1 Pt1 111.3(3) . . ?
N1 N2 Pt1 113.4(3) . . ?
C5 N2 Pt1 127.5(3) . . ?
C5 N2 N1 119.1(4) . . ?
C7 N1 N2 111.9(4) . . ?
N2 C5 C18 135.4(5) . . ?
C19 C6 C21 120.7(5) . . ?
O1 C7 N1 123.8(5) . . ?
O1 C7 C19 116.9(4) . . ?
N1 C7 C19 119.3(5) . . ?
C29 C12 C31 120.0(6) . . ?
C35 C16 C18 122.8(5) . . ?
C16 C18 C5 112.8(5) . . ?
C16 C18 C20 116.6(5) . . ?
C20 C18 C5 130.6(5) . . ?
C6 C19 C7 122.2(5) . . ?
C6 C19 C29 118.9(5) . . ?
C29 C19 C7 118.8(5) . . ?
O2 C20 C18 123.8(5) . . ?
O2 C20 C33 116.7(5) . . ?
C33 C20 C18 119.4(5) . . ?
C31 C21 C6 119.8(6) . . ?
C12 C29 C19 120.8(6) . . ?
C21 C31 C12 119.8(5) . . ?
C C33 C20 122.2(6) . . ?
C C35 C16 119.9(5) . . ?
C35 C C33 119.1(5) . . ?

_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_20161206_yf_djg_0629_2
_database_code_depnum_ccdc_archive 'CCDC 1874332'
loop_
_audit_author_name
_audit_author_address
dengjungang123
;guangxi nomal university
China
;
_audit_update_record             
;
2018-10-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H19 Cl N2 O3 Pt S'
_chemical_formula_sum            'C17 H19 Cl N2 O3 Pt S'
_chemical_formula_weight         561.94
_chemical_melting_point          ?
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.5523(4)
_cell_length_b                   18.2853(6)
_cell_length_c                   10.8746(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.584(4)
_cell_angle_gamma                90.00
_cell_volume                     1890.42(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.0850
_cell_measurement_theta_min      3.9180
_exptl_absorpt_coefficient_mu    7.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56355
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9682
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763  178.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763   38.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763   57.0000   90.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0205169000
_diffrn_orient_matrix_UB_12      0.0342652000
_diffrn_orient_matrix_UB_13      -0.0264617000
_diffrn_orient_matrix_UB_21      -0.0716631000
_diffrn_orient_matrix_UB_22      -0.0092303000
_diffrn_orient_matrix_UB_23      0.0031984000
_diffrn_orient_matrix_UB_31      0.0027241000
_diffrn_orient_matrix_UB_32      0.0156300000
_diffrn_orient_matrix_UB_33      0.0599151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          296.16
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3031
_reflns_number_total             3862
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C22(H22), C29(H29), N1(H1), C1AA(H1AA), C2AA(H2AA),
 C3(H3), C4(H4), C3AA(H3AA)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.40946(3) 0.163652(13) 0.17948(2) 0.03225(12) Uani 1 d . . .
S1 S 0.5231(2) 0.08689(9) 0.30847(17) 0.0415(5) Uani 1 d . . .
O2 O 0.3009(6) 0.2246(3) 0.0509(5) 0.0537(15) Uani 1 d . . .
N2 N 0.4313(6) 0.2513(3) 0.2888(5) 0.0350(13) Uani 1 d . . .
O3 O 0.5899(6) 0.1144(3) 0.4272(5) 0.0551(15) Uani 1 d . . .
C13 C 0.6362(8) 0.3169(4) 0.3745(7) 0.0396(18) Uani 1 d . . .
C14 C 0.2198(8) 0.2792(4) 0.0768(6) 0.0367(17) Uani 1 d . . .
O1 O 0.6181(6) 0.3646(3) 0.2955(5) 0.0592(16) Uani 1 d . . .
Cl1 Cl 0.3616(2) 0.06843(10) 0.04428(18) 0.0549(6) Uani 1 d . . .
C18 C 0.2324(7) 0.3184(4) 0.1891(7) 0.0351(16) Uani 1 d . . .
C19 C 0.1367(8) 0.3749(4) 0.2051(7) 0.0431(18) Uani 1 d . . .
H19 H 0.1462 0.4007 0.2792 0.052 Uiso 1 calc . . R
C20 C 0.3460(7) 0.3057(4) 0.2828(6) 0.0367(16) Uani 1 d . . .
H20 H 0.3593 0.3404 0.3455 0.044 Uiso 1 calc . . R
C22 C 0.8556(8) 0.3727(4) 0.4671(7) 0.053(2) Uani 1 d . . .
H22 H 0.8498 0.4029 0.3980 0.063 Uiso 1 calc . . R
C24 C -0.0741(8) 0.4540(5) 0.1391(8) 0.059(2) Uani 1 d . . .
H24A H -0.1640 0.4325 0.1489 0.088 Uiso 1 calc . . GR
H24B H -0.0825 0.4863 0.0691 0.088 Uiso 1 calc . . GR
H24C H -0.0423 0.4811 0.2121 0.088 Uiso 1 calc . . GR
C29 C 0.0240(9) 0.3568(4) 0.0059(8) 0.055(2) Uani 1 d . . .
H29 H -0.0446 0.3699 -0.0567 0.066 Uiso 1 calc . . R
C32 C 0.7522(8) 0.3205(4) 0.4778(7) 0.0414(18) Uani 1 d . . .
N1 N 0.5453(6) 0.2600(3) 0.3799(5) 0.0368(14) Uani 1 d . . .
H1 H 0.5576 0.2291 0.4395 0.044 Uiso 1 calc . . R
C1AA C 0.7598(7) 0.2767(4) 0.5810(6) 0.0402(17) Uani 1 d . . .
H1AA H 0.6907 0.2417 0.5898 0.048 Uiso 1 calc . . R
C C 0.0310(8) 0.3942(4) 0.1187(7) 0.0467(19) Uani 1 d . . .
C2AA C 0.1166(9) 0.3009(4) -0.0148(7) 0.053(2) Uani 1 d . . .
H2AA H 0.1097 0.2775 -0.0911 0.064 Uiso 1 calc . . R
C7 C 0.6535(11) 0.0395(5) 0.2381(9) 0.087(3) Uani 1 d . . .
H7A H 0.6105 0.0108 0.1709 0.130 Uiso 1 calc . . GR
H7B H 0.7039 0.0080 0.2976 0.130 Uiso 1 calc . . GR
H7C H 0.7176 0.0739 0.2074 0.130 Uiso 1 calc . . GR
C8 C 0.4055(11) 0.0168(5) 0.3415(9) 0.085(3) Uani 1 d . . .
H8A H 0.3408 0.0352 0.3964 0.127 Uiso 1 calc . . GR
H8B H 0.4573 -0.0234 0.3800 0.127 Uiso 1 calc . . GR
H8C H 0.3542 0.0006 0.2662 0.127 Uiso 1 calc . . GR
C3 C 0.9744(10) 0.3365(5) 0.6575(9) 0.064(3) Uani 1 d . . .
H3 H 1.0502 0.3410 0.7175 0.077 Uiso 1 calc . . R
C4 C 0.8699(9) 0.2849(5) 0.6711(7) 0.058(2) Uani 1 d . . .
H4 H 0.8747 0.2558 0.7415 0.069 Uiso 1 calc . . R
C3AA C 0.9650(9) 0.3807(5) 0.5554(8) 0.069(3) Uani 1 d . . .
H3AA H 1.0333 0.4160 0.5466 0.083 Uiso 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 0.03243(18) 0.03462(18) 0.02849(18) -0.00020(11) -0.00327(12) 0.00248(10)
S1 0.0493(12) 0.0332(10) 0.0385(11) 0.0053(8) -0.0130(9) -0.0036(8)
O2 0.069(4) 0.053(3) 0.036(3) -0.008(2) -0.006(3) 0.032(3)
N2 0.026(3) 0.043(3) 0.034(3) -0.002(3) -0.005(3) 0.006(2)
O3 0.074(4) 0.042(3) 0.043(3) 0.003(2) -0.026(3) -0.002(3)
C13 0.035(4) 0.048(4) 0.033(4) -0.004(3) -0.009(3) -0.002(3)
C14 0.045(4) 0.038(4) 0.027(4) 0.006(3) 0.002(3) 0.009(3)
O1 0.060(4) 0.061(4) 0.051(4) 0.019(3) -0.021(3) -0.015(3)
Cl1 0.0728(15) 0.0454(11) 0.0424(11) -0.0109(9) -0.0156(11) 0.0115(9)
C18 0.030(4) 0.038(4) 0.036(4) 0.000(3) -0.003(3) 0.003(3)
C19 0.043(5) 0.038(4) 0.050(5) -0.006(3) 0.012(4) -0.001(3)
C20 0.034(4) 0.043(4) 0.032(4) -0.007(3) 0.001(3) -0.002(3)
C22 0.042(5) 0.067(5) 0.047(5) 0.010(4) -0.009(4) -0.016(4)
C24 0.043(5) 0.068(6) 0.068(6) 0.018(5) 0.016(5) 0.026(4)
C29 0.050(5) 0.067(5) 0.045(5) 0.011(4) -0.010(4) 0.011(4)
C32 0.035(4) 0.046(4) 0.042(5) 0.001(4) -0.002(4) -0.002(3)
N1 0.040(4) 0.032(3) 0.036(3) 0.005(3) -0.010(3) -0.003(3)
C1AA 0.028(4) 0.047(4) 0.044(5) 0.002(3) -0.006(3) 0.000(3)
C 0.043(5) 0.051(5) 0.047(5) 0.010(4) 0.006(4) 0.009(4)
C2AA 0.067(6) 0.048(5) 0.041(5) -0.002(4) -0.014(4) 0.018(4)
C7 0.106(9) 0.066(6) 0.087(8) -0.002(6) -0.005(7) 0.052(6)
C8 0.111(9) 0.072(6) 0.068(7) 0.024(5) -0.009(6) -0.053(6)
C3 0.040(5) 0.087(7) 0.063(7) -0.020(5) -0.015(5) 0.000(4)
C4 0.067(6) 0.065(6) 0.038(5) 0.006(4) -0.009(5) 0.004(5)
C3AA 0.054(6) 0.094(7) 0.057(6) 0.008(5) -0.010(5) -0.027(5)

_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 2.1953(18) . ?
Pt1 O2 1.997(5) . ?
Pt1 N2 1.995(5) . ?
Pt1 Cl1 2.2960(18) . ?
S1 O3 1.472(5) . ?
S1 C7 1.753(9) . ?
S1 C8 1.764(8) . ?
O2 C14 1.311(8) . ?
N2 C20 1.283(8) . ?
N2 N1 1.408(7) . ?
C13 O1 1.224(9) . ?
C13 C32 1.500(10) . ?
C13 N1 1.360(9) . ?
C14 C18 1.411(9) . ?
C14 C2AA 1.389(9) . ?
C18 C19 1.402(9) . ?
C18 C20 1.434(9) . ?
C19 H19 0.9300 . ?
C19 C 1.357(10) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C32 1.386(10) . ?
C22 C3AA 1.356(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C 1.515(10) . ?
C29 H29 0.9300 . ?
C29 C 1.399(10) . ?
C29 C2AA 1.385(11) . ?
C32 C1AA 1.375(10) . ?
N1 H1 0.8600 . ?
C1AA H1AA 0.9300 . ?
C1AA C4 1.375(10) . ?
C2AA H2AA 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.392(12) . ?
C3 C3AA 1.369(12) . ?
C4 H4 0.9300 . ?
C3AA H3AA 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
S1 Pt1 Cl1 88.83(7) . . ?
O2 Pt1 S1 174.07(15) . . ?
O2 Pt1 Cl1 85.25(15) . . ?
N2 Pt1 S1 96.69(16) . . ?
N2 Pt1 O2 89.2(2) . . ?
N2 Pt1 Cl1 173.67(16) . . ?
O3 S1 Pt1 119.2(2) . . ?
O3 S1 C7 106.6(4) . . ?
O3 S1 C8 107.4(4) . . ?
C7 S1 Pt1 111.4(3) . . ?
C7 S1 C8 102.9(5) . . ?
C8 S1 Pt1 108.0(3) . . ?
C14 O2 Pt1 123.5(4) . . ?
C20 N2 Pt1 124.3(5) . . ?
C20 N2 N1 113.1(6) . . ?
N1 N2 Pt1 122.6(4) . . ?
O1 C13 C32 122.6(7) . . ?
O1 C13 N1 121.8(7) . . ?
N1 C13 C32 115.5(6) . . ?
O2 C14 C18 124.8(6) . . ?
O2 C14 C2AA 117.2(6) . . ?
C2AA C14 C18 118.1(6) . . ?
C14 C18 C20 121.9(6) . . ?
C19 C18 C14 118.7(6) . . ?
C19 C18 C20 119.2(6) . . ?
C18 C19 H19 118.1 . . ?
C C19 C18 123.7(7) . . ?
C C19 H19 118.1 . . ?
N2 C20 C18 126.4(6) . . ?
N2 C20 H20 116.8 . . ?
C18 C20 H20 116.8 . . ?
C32 C22 H22 119.3 . . ?
C3AA C22 H22 119.3 . . ?
C3AA C22 C32 121.4(8) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C C24 H24A 109.5 . . ?
C C24 H24B 109.5 . . ?
C C24 H24C 109.5 . . ?
C C29 H29 119.1 . . ?
C2AA C29 H29 119.1 . . ?
C2AA C29 C 121.8(7) . . ?
C22 C32 C13 116.6(7) . . ?
C1AA C32 C13 124.2(7) . . ?
C1AA C32 C22 119.2(7) . . ?
N2 N1 H1 119.7 . . ?
C13 N1 N2 120.7(6) . . ?
C13 N1 H1 119.7 . . ?
C32 C1AA H1AA 120.2 . . ?
C4 C1AA C32 119.6(7) . . ?
C4 C1AA H1AA 120.2 . . ?
C19 C C24 123.0(7) . . ?
C19 C C29 116.7(7) . . ?
C29 C C24 120.3(7) . . ?
C14 C2AA H2AA 119.5 . . ?
C29 C2AA C14 120.9(7) . . ?
C29 C2AA H2AA 119.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C3 H3 120.2 . . ?
C3AA C3 H3 120.2 . . ?
C3AA C3 C4 119.7(8) . . ?
C1AA C4 C3 120.3(8) . . ?
C1AA C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C22 C3AA C3 119.7(8) . . ?
C22 C3AA H3AA 120.2 . . ?
C3 C3AA H3AA 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O2 C14 C18 22.7(10) . . . . ?
Pt1 O2 C14 C2AA -159.1(6) . . . . ?
Pt1 N2 C20 C18 -8.6(10) . . . . ?
Pt1 N2 N1 C13 118.4(6) . . . . ?
S1 Pt1 O2 C14 140.6(14) . . . . ?
S1 Pt1 N2 C20 -153.5(6) . . . . ?
S1 Pt1 N2 N1 27.7(5) . . . . ?
O2 Pt1 S1 O3 -176.9(17) . . . . ?
O2 Pt1 S1 C7 58.3(17) . . . . ?
O2 Pt1 S1 C8 -54.1(17) . . . . ?
O2 Pt1 N2 C20 25.8(6) . . . . ?
O2 Pt1 N2 N1 -153.0(5) . . . . ?
O2 C14 C18 C19 -178.9(7) . . . . ?
O2 C14 C18 C20 5.8(12) . . . . ?
O2 C14 C2AA C29 178.3(8) . . . . ?
N2 Pt1 S1 O3 -3.8(3) . . . . ?
N2 Pt1 S1 C7 -128.6(4) . . . . ?
N2 Pt1 S1 C8 119.0(4) . . . . ?
N2 Pt1 O2 C14 -32.6(6) . . . . ?
C13 C32 C1AA C4 -179.3(7) . . . . ?
C14 C18 C19 C 0.4(12) . . . . ?
C14 C18 C20 N2 -13.8(12) . . . . ?
O1 C13 C32 C22 -12.3(12) . . . . ?
O1 C13 C32 C1AA 166.5(8) . . . . ?
O1 C13 N1 N2 4.3(11) . . . . ?
Cl1 Pt1 S1 O3 179.3(3) . . . . ?
Cl1 Pt1 S1 C7 54.5(4) . . . . ?
Cl1 Pt1 S1 C8 -57.9(4) . . . . ?
Cl1 Pt1 O2 C14 144.4(6) . . . . ?
Cl1 Pt1 N2 C20 -3(2) . . . . ?
Cl1 Pt1 N2 N1 178.4(12) . . . . ?
C18 C14 C2AA C29 -3.4(12) . . . . ?
C18 C19 C C24 178.2(7) . . . . ?
C18 C19 C C29 -3.1(12) . . . . ?
C19 C18 C20 N2 171.0(7) . . . . ?
C20 N2 N1 C13 -60.5(9) . . . . ?
C20 C18 C19 C 175.8(7) . . . . ?
C22 C32 C1AA C4 -0.6(12) . . . . ?
C32 C13 N1 N2 179.3(6) . . . . ?
C32 C22 C3AA C3 0.0(15) . . . . ?
C32 C1AA C4 C3 -0.8(12) . . . . ?
N1 N2 C20 C18 170.2(6) . . . . ?
N1 C13 C32 C22 172.7(7) . . . . ?
N1 C13 C32 C1AA -8.5(11) . . . . ?
C C29 C2AA C14 0.6(14) . . . . ?
C2AA C14 C18 C19 2.9(11) . . . . ?
C2AA C14 C18 C20 -172.4(7) . . . . ?
C2AA C29 C C19 2.6(13) . . . . ?
C2AA C29 C C24 -178.7(8) . . . . ?
C4 C3 C3AA C22 -1.4(15) . . . . ?
C3AA C22 C32 C13 179.9(8) . . . . ?
C3AA C22 C32 C1AA 1.0(14) . . . . ?
C3AA C3 C4 C1AA 1.8(14) . . . . ?

_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_20180419_yf_djg_29_5
_database_code_depnum_ccdc_archive 'CCDC 1874329'
loop_
_audit_author_name
_audit_author_address
dengjungang123
;guangxi nomal university
China
;
_audit_update_record             
;
2018-10-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H14 Cl2 N2 O3 Pt S'
_chemical_formula_sum            'C16 H16 Cl2 N2 O3 Pt S'
_chemical_formula_weight         582.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   12.4760(2)
_cell_length_b                   21.4728(5)
_cell_length_c                   7.00394(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1876.32(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      29.0800
_cell_measurement_theta_min      3.7240
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55472
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full ?
_diffrn_measured_fraction_theta_max 0.098
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6783   57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9283   38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9283  -99.0000 -150.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0504747000
_diffrn_orient_matrix_UB_12      0.0151624000
_diffrn_orient_matrix_UB_13      -0.0032544000
_diffrn_orient_matrix_UB_21      0.0256303000
_diffrn_orient_matrix_UB_22      0.0291355000
_diffrn_orient_matrix_UB_23      0.0137247000
_diffrn_orient_matrix_UB_31      0.0051470000
_diffrn_orient_matrix_UB_32      0.0035053000
_diffrn_orient_matrix_UB_33      -0.1003070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2839
_reflns_number_total             3180
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0267P)²+2.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.513484(13) 0.361383(7) 0.2389(2) 0.03575(5) Uani 1 1 d . . .
Cl4 Cl 0.49085(10) 0.25527(6) 0.2420(10) 0.0620(4) Uani 1 1 d . . .
S5 S 0.68800(9) 0.34695(5) 0.2361(7) 0.0423(3) Uani 1 1 d . . .
Cl Cl 0.85803(12) 0.66640(6) 0.2408(10) 0.0764(5) Uani 1 1 d . . .
N3 N 0.5045(3) 0.45484(16) 0.2325(15) 0.0380(10) Uani 1 1 d U . .
C5 C 0.0730(6) 0.5223(3) 0.192(3) 0.139(6) Uani 1 1 d . . .
H5 H 0.0513 0.5623 0.1576 0.167 Uiso 1 1 calc R . .
O6 O 0.4044(2) 0.59532(14) 0.2348(17) 0.0565(10) Uani 1 1 d . . .
C7 C 0.5094(4) 0.6078(2) 0.234(2) 0.0410(13) Uani 1 1 d . . .
C8 C 0.5824(4) 0.49429(19) 0.242(2) 0.0404(11) Uani 1 1 d . . .
H8 H 0.6487 0.4750 0.2567 0.048 Uiso 1 1 calc R . .
C10 C 0.3291(4) 0.4326(2) 0.239(2) 0.0419(11) Uani 1 1 d . . .
C11 C 0.5405(4) 0.6701(2) 0.233(2) 0.0476(14) Uani 1 1 d . . .
H11 H 0.4879 0.7006 0.2236 0.057 Uiso 1 1 calc R . .
C14 C 0.5909(4) 0.56236(18) 0.236(2) 0.0391(12) Uani 1 1 d . . .
C18 C 0.2147(4) 0.4488(2) 0.254(2) 0.0526(16) Uani 1 1 d . . .
C20 C 0.7242(4) 0.6437(2) 0.235(2) 0.0492(14) Uani 1 1 d . . .
C26 C 0.6436(4) 0.6878(2) 0.246(2) 0.0505(14) Uani 1 1 d . . .
H26 H 0.6607 0.7296 0.2626 0.061 Uiso 1 1 calc R . .
C29 C 0.0325(5) 0.4157(3) 0.209(2) 0.089(4) Uani 1 1 d . . .
H29 H -0.0167 0.3836 0.1937 0.107 Uiso 1 1 calc R . .
C31 C 0.7292(7) 0.3004(4) 0.4244(10) 0.060(3) Uani 1 1 d . . .
H31A H 0.7045 0.3180 0.5425 0.089 Uiso 1 1 calc R . .
H31B H 0.8060 0.2980 0.4256 0.089 Uiso 1 1 calc R . .
H31C H 0.6998 0.2593 0.4094 0.089 Uiso 1 1 calc R . .
C34 C 0.1390(4) 0.4016(2) 0.244(3) 0.0633(16) Uani 1 1 d . . .
H34 H 0.1599 0.3604 0.2606 0.076 Uiso 1 1 calc R . .
C37 C 0.6987(4) 0.5823(2) 0.2519(16) 0.0417(13) Uani 1 1 d . . .
H37 H 0.7525 0.5532 0.2741 0.050 Uiso 1 1 calc R . .
O2 O 0.3536(2) 0.37393(13) 0.241(2) 0.0442(8) Uani 1 1 d . . .
N4 N 0.3978(3) 0.47778(16) 0.2395(19) 0.0403(9) Uani 1 1 d U . .
C9 C 0.1819(5) 0.5111(3) 0.236(5) 0.112(3) Uani 1 1 d . . .
C12 C -0.0009(5) 0.4749(4) 0.198(3) 0.119(6) Uani 1 1 d . . .
H12 H -0.0739 0.4839 0.1941 0.143 Uiso 1 1 calc R . .
O1 O 0.7585(3) 0.40090(15) 0.2307(19) 0.0704(13) Uani 1 1 d . . .
C3 C 0.7227(7) 0.2995(4) 0.0298(12) 0.057(3) Uani 1 1 d . . .
H3A H 0.6782 0.2630 0.0273 0.086 Uiso 1 1 calc R . .
H3B H 0.7966 0.2873 0.0381 0.086 Uiso 1 1 calc R . .
H3C H 0.7117 0.3231 -0.0848 0.086 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 0.02796(9) 0.03059(9) 0.04870(10) 0.0004(5) 0.0018(6) 0.00051(7)
Cl4 0.0419(7) 0.0328(6) 0.1114(11) 0.001(3) -0.006(3) -0.0035(5)
S5 0.0287(6) 0.0368(5) 0.0615(7) 0.002(2) 0.006(2) 0.0027(5)
Cl 0.0505(8) 0.0510(7) 0.1278(12) 0.004(3) 0.003(4) -0.0140(7)
N3 0.0364(15) 0.0340(19) 0.044(2) 0.020(5) -0.015(4) -0.0012(15)
C5 0.051(4) 0.062(4) 0.30(2) 0.024(9) -0.025(10) 0.013(4)
O6 0.0319(17) 0.0463(18) 0.091(2) 0.005(7) 0.001(7) 0.0032(15)
C7 0.047(3) 0.035(2) 0.041(3) -0.015(7) 0.003(7) 0.001(2)
C8 0.033(2) 0.040(2) 0.049(3) 0.006(8) 0.002(8) -0.002(2)
C10 0.035(2) 0.048(3) 0.043(2) 0.012(7) -0.001(8) 0.005(2)
C11 0.055(3) 0.034(2) 0.055(3) -0.005(8) 0.000(9) 0.009(2)
C14 0.041(3) 0.032(2) 0.044(3) 0.010(7) 0.015(7) 0.000(2)
C18 0.037(3) 0.045(3) 0.076(4) 0.004(7) 0.000(7) 0.005(2)
C20 0.045(3) 0.048(3) 0.055(3) 0.019(7) -0.002(8) -0.015(2)
C26 0.061(3) 0.028(2) 0.063(3) -0.015(7) 0.001(9) -0.006(2)
C29 0.035(3) 0.070(4) 0.161(11) -0.007(8) -0.009(7) -0.001(3)
C31 0.052(5) 0.081(6) 0.046(4) 0.021(4) -0.002(4) 0.005(5)
C34 0.033(3) 0.048(3) 0.109(4) -0.006(11) 0.004(11) 0.001(2)
C37 0.041(3) 0.033(2) 0.051(3) 0.003(6) -0.002(6) 0.003(2)
O2 0.0235(15) 0.0396(16) 0.069(2) -0.002(6) -0.002(7) 0.0035(13)
N4 0.0397(16) 0.0376(19) 0.0436(19) -0.014(6) 0.001(7) -0.0044(16)
C9 0.044(4) 0.054(4) 0.237(9) 0.007(18) 0.000(19) 0.013(3)
C12 0.040(4) 0.081(5) 0.237(19) 0.022(10) -0.020(8) 0.015(4)
O1 0.0302(18) 0.0426(19) 0.138(4) -0.001(7) -0.012(7) -0.0025(16)
C3 0.045(5) 0.061(5) 0.065(5) -0.001(4) 0.002(4) 0.025(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 Cl4 2.2960(12) . ?
Pt1 S5 2.1994(11) . ?
Pt1 N3 2.010(3) . ?
Pt1 O2 2.013(3) . ?
S5 C31 1.733(8) . ?
S5 O1 1.455(3) . ?
S5 C3 1.821(9) . ?
Cl C20 1.740(5) . ?
N3 C8 1.291(5) . ?
N3 N4 1.420(5) . ?
C5 C9 1.415(13) . ?
C5 C12 1.375(10) . ?
O6 C7 1.337(5) . ?
C7 C11 1.391(7) . ?
C7 C14 1.410(6) . ?
C8 C14 1.466(6) . ?
C10 C18 1.474(7) . ?
C10 O2 1.296(5) . ?
C10 N4 1.295(5) . ?
C11 C26 1.345(7) . ?
C14 C37 1.415(7) . ?
C18 C34 1.387(7) . ?
C18 C9 1.404(8) . ?
C20 C26 1.382(7) . ?
C20 C37 1.363(6) . ?
C29 C34 1.384(9) . ?
C29 C12 1.341(10) . ?

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
S5 Pt1 Cl4 88.97(4) . . ?
N3 Pt1 Cl4 169.71(10) . . ?
N3 Pt1 S5 101.29(10) . . ?
N3 Pt1 O2 79.12(13) . . ?
O2 Pt1 Cl4 90.62(8) . . ?
O2 Pt1 S5 179.56(19) . . ?
C31 S5 Pt1 111.6(3) . . ?
C31 S5 C3 102.1(3) . . ?
O1 S5 Pt1 119.10(14) . . ?
O1 S5 C31 107.5(5) . . ?
O1 S5 C3 106.3(6) . . ?
C3 S5 Pt1 108.8(3) . . ?
C8 N3 Pt1 127.7(3) . . ?
C8 N3 N4 118.4(4) . . ?
N4 N3 Pt1 113.4(2) . . ?
C12 C5 C9 120.7(8) . . ?
O6 C7 C11 117.8(4) . . ?
O6 C7 C14 124.6(4) . . ?
C11 C7 C14 117.6(4) . . ?
N3 C8 C14 135.0(4) . . ?
O2 C10 C18 117.2(4) . . ?
N4 C10 C18 117.6(4) . . ?
N4 C10 O2 125.0(4) . . ?
C26 C11 C7 122.6(5) . . ?
C7 C14 C8 129.7(4) . . ?
C7 C14 C37 118.5(4) . . ?
C37 C14 C8 111.6(4) . . ?
C34 C18 C10 118.9(4) . . ?
C34 C18 C9 119.6(6) . . ?
C9 C18 C10 120.1(5) . . ?
C26 C20 Cl 120.3(4) . . ?
C37 C20 Cl 119.5(4) . . ?
C37 C20 C26 119.2(5) . . ?
C11 C26 C20 119.9(4) . . ?
C12 C29 C34 121.2(7) . . ?
C29 C34 C18 120.1(6) . . ?
C20 C37 C14 120.5(5) . . ?
C10 O2 Pt1 111.3(3) . . ?
C10 N4 N3 111.1(3) . . ?
C18 C9 C5 117.5(7) . . ?
C29 C12 C5 119.7(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_1
_database_code_depnum_ccdc_archive 'CCDC 1874331'
loop_
_audit_author_name
_audit_author_address
dengjungang123
;guangxi nomal university
China
;
_audit_update_record             
;
2018-10-22 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H16 Cl F N2 O3 Pt S'
_chemical_formula_sum            'C16 H16 Cl F N2 O3 Pt S'
_chemical_formula_weight         565.91
_chemical_melting_point          ?
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.8117(17)
_cell_length_b                   10.739(3)
_cell_length_c                   14.832(4)
_cell_angle_alpha                74.851(4)
_cell_angle_beta                 79.576(4)
_cell_angle_gamma                87.129(4)
_cell_volume                     878.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.72
_exptl_absorpt_coefficient_mu    8.282
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9506
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.44
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2880
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt -0.05037(2) 0.687739(11) 0.230201(9) 0.02971(6) Uani 1 d . . .
Cl1 Cl -0.30274(18) 0.57197(9) 0.18089(8) 0.0489(2) Uani 1 d . . .
S1 S 0.05241(15) 0.50678(8) 0.32544(7) 0.03429(19) Uani 1 d . . .
F1 F 0.8871(5) 0.8147(2) 0.49299(19) 0.0641(7) Uani 1 d . . .
O2 O 0.3049(6) 1.1024(3) 0.2677(2) 0.0606(9) Uani 1 d . . .
O1 O -0.1594(4) 0.8509(2) 0.14630(17) 0.0364(6) Uani 1 d . . .
O3 O 0.2272(4) 0.5115(2) 0.38499(19) 0.0439(6) Uani 1 d . . .
N2 N 0.1461(5) 0.8201(3) 0.2559(2) 0.0307(6) Uani 1 d . . .
N1 N 0.0986(5) 0.9464(3) 0.2073(2) 0.0336(6) Uani 1 d . . .
C1 C 0.4404(6) 0.8871(3) 0.3418(2) 0.0322(7) Uani 1 d . . .
C2 C 0.5942(6) 0.8200(3) 0.4019(3) 0.0356(8) Uani 1 d . . .
H2A H 0.5931 0.7303 0.4194 0.043 Uiso 1 calc . . R
C3 C 0.7441(6) 0.8843(4) 0.4346(3) 0.0406(9) Uani 1 d . . .
C4 C 0.7555(7) 1.0161(4) 0.4114(3) 0.0457(9) Uani 1 d . . .
H4 H 0.8603 1.0580 0.4340 0.055 Uiso 1 calc . . R
C5 C 0.6074(7) 1.0846(4) 0.3537(3) 0.0460(9) Uani 1 d . . .
H5 H 0.6143 1.1743 0.3370 0.055 Uiso 1 calc . . R
C6 C 0.4468(6) 1.0246(3) 0.3195(3) 0.0376(8) Uani 1 d . . .
C7 C 0.2978(6) 0.8021(3) 0.3131(3) 0.0332(8) Uani 1 d . . .
H7 H 0.3193 0.7154 0.3420 0.040 Uiso 1 calc . . R
C8 C -0.0612(6) 0.9513(3) 0.1542(2) 0.0314(7) Uani 1 d . . .
C9 C -0.1375(6) 1.0790(3) 0.1006(2) 0.0350(8) Uani 1 d . . .
C10 C -0.0317(9) 1.1933(4) 0.0977(3) 0.0542(11) Uani 1 d . . .
H10 H 0.0945 1.1913 0.1287 0.065 Uiso 1 calc . . R
C11 C -0.1122(11) 1.3093(4) 0.0494(4) 0.0715(15) Uani 1 d . . .
H11 H -0.0420 1.3855 0.0490 0.086 Uiso 1 calc . . R
C12 C -0.2962(9) 1.3142(4) 0.0015(3) 0.0584(12) Uani 1 d . . .
H12 H -0.3498 1.3931 -0.0312 0.070 Uiso 1 calc . . R
C13 C -0.3985(8) 1.2027(4) 0.0024(4) 0.0616(12) Uani 1 d . . .
H13 H -0.5217 1.2053 -0.0303 0.074 Uiso 1 calc . . R
C14 C -0.3196(8) 1.0852(4) 0.0520(3) 0.0526(11) Uani 1 d . . .
H14 H -0.3910 1.0094 0.0524 0.063 Uiso 1 calc . . R
C15 C -0.2023(7) 0.4330(4) 0.4029(3) 0.0499(10) Uani 1 d . . .
H15A H -0.3253 0.4350 0.3672 0.075 Uiso 1 calc . . GR
H15B H -0.2513 0.4792 0.4505 0.075 Uiso 1 calc . . GR
H15C H -0.1678 0.3452 0.4328 0.075 Uiso 1 calc . . GR
C16 C 0.1461(8) 0.3909(4) 0.2610(3) 0.0532(11) Uani 1 d . . .
H16A H 0.2900 0.4186 0.2185 0.080 Uiso 1 calc . . GR
H16B H 0.0289 0.3815 0.2252 0.080 Uiso 1 calc . . GR
H16C H 0.1702 0.3095 0.3043 0.080 Uiso 1 calc . . GR
H2 H 0.240(9) 1.058(5) 0.235(3) 0.071(15) Uiso 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 0.03378(9) 0.02350(8) 0.03568(9) -0.00832(6) -0.01543(6) 0.00182(5)
Cl1 0.0562(6) 0.0388(5) 0.0588(6) -0.0078(4) -0.0327(5) -0.0095(4)
S1 0.0371(5) 0.0243(4) 0.0446(5) -0.0073(4) -0.0182(4) 0.0027(3)
F1 0.0655(16) 0.0606(16) 0.0773(17) -0.0133(14) -0.0494(14) 0.0076(13)
O2 0.079(2) 0.0292(15) 0.092(2) -0.0198(15) -0.0592(19) 0.0096(14)
O1 0.0455(14) 0.0266(12) 0.0402(14) -0.0053(10) -0.0207(11) 0.0008(11)
O3 0.0473(15) 0.0352(14) 0.0549(16) -0.0078(12) -0.0292(13) 0.0013(11)
N2 0.0338(15) 0.0227(14) 0.0393(16) -0.0112(12) -0.0119(12) 0.0037(11)
N1 0.0405(16) 0.0246(14) 0.0402(16) -0.0083(12) -0.0191(13) 0.0028(12)
C1 0.0314(17) 0.0299(18) 0.0397(19) -0.0136(15) -0.0120(15) 0.0035(14)
C2 0.0329(18) 0.0322(19) 0.045(2) -0.0122(16) -0.0131(16) 0.0034(15)
C3 0.038(2) 0.046(2) 0.043(2) -0.0129(17) -0.0191(17) 0.0047(17)
C4 0.044(2) 0.051(2) 0.050(2) -0.0178(19) -0.0204(18) -0.0066(18)
C5 0.052(2) 0.032(2) 0.060(3) -0.0148(18) -0.019(2) -0.0042(17)
C6 0.043(2) 0.0287(18) 0.048(2) -0.0147(16) -0.0171(17) 0.0024(15)
C7 0.0344(18) 0.0244(17) 0.044(2) -0.0090(15) -0.0148(16) 0.0032(14)
C8 0.0357(18) 0.0290(18) 0.0314(17) -0.0099(14) -0.0086(14) 0.0021(14)
C9 0.044(2) 0.0297(18) 0.0318(18) -0.0067(15) -0.0101(15) 0.0035(15)
C10 0.080(3) 0.033(2) 0.055(3) -0.0046(19) -0.036(2) -0.004(2)
C11 0.123(5) 0.028(2) 0.071(3) -0.004(2) -0.050(3) -0.001(2)
C12 0.084(3) 0.035(2) 0.055(3) -0.0021(19) -0.026(2) 0.018(2)
C13 0.062(3) 0.053(3) 0.072(3) -0.003(2) -0.039(2) 0.011(2)
C14 0.058(3) 0.037(2) 0.066(3) -0.003(2) -0.033(2) 0.0038(19)
C15 0.045(2) 0.044(2) 0.055(2) 0.0047(19) -0.0159(19) -0.0020(18)
C16 0.057(2) 0.032(2) 0.082(3) -0.028(2) -0.026(2) 0.0106(18)

_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 2.2974(10) . ?
Pt1 S1 2.2097(10) . ?
Pt1 O1 2.013(2) . ?
Pt1 N2 2.018(3) . ?
S1 O3 1.472(3) . ?
S1 C15 1.779(4) . ?
S1 C16 1.768(4) . ?
F1 C3 1.364(4) . ?
O2 C6 1.339(4) . ?
O2 H2 0.90(5) . ?
O1 C8 1.286(4) . ?
N2 N1 1.399(4) . ?
N2 C7 1.305(4) . ?
N1 C8 1.313(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.426(5) . ?
C1 C7 1.452(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.363(5) . ?
C3 C4 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.485(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
S1 Pt1 Cl1 89.20(4) . . ?
O1 Pt1 Cl1 89.31(7) . . ?
O1 Pt1 S1 177.37(7) . . ?
O1 Pt1 N2 79.23(10) . . ?
N2 Pt1 Cl1 168.54(8) . . ?
N2 Pt1 S1 102.26(8) . . ?
O3 S1 Pt1 119.13(11) . . ?
O3 S1 C15 107.02(18) . . ?
O3 S1 C16 108.01(19) . . ?
C15 S1 Pt1 108.81(14) . . ?
C16 S1 Pt1 110.47(16) . . ?
C16 S1 C15 102.0(2) . . ?
C6 O2 H2 110(3) . . ?
C8 O1 Pt1 111.7(2) . . ?
N1 N2 Pt1 112.8(2) . . ?
C7 N2 Pt1 128.5(2) . . ?
C7 N2 N1 118.7(3) . . ?
C8 N1 N2 112.5(3) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 C7 113.1(3) . . ?
C6 C1 C7 130.3(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2A 119.4 . . ?
F1 C3 C4 118.7(3) . . ?
C2 C3 F1 118.8(3) . . ?
C2 C3 C4 122.5(3) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
O2 C6 C1 124.2(3) . . ?
O2 C6 C5 116.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
N2 C7 C1 134.3(3) . . ?
N2 C7 H7 112.9 . . ?
C1 C7 H7 112.9 . . ?
O1 C8 N1 123.6(3) . . ?
O1 C8 C9 117.3(3) . . ?
N1 C8 C9 119.1(3) . . ?
C10 C9 C8 122.4(3) . . ?
C14 C9 C8 119.2(3) . . ?
C14 C9 C10 118.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C8 N1 3.0(4) . . . . ?
Pt1 O1 C8 C9 -176.2(2) . . . . ?
Pt1 N2 N1 C8 -1.0(3) . . . . ?
Pt1 N2 C7 C1 -176.4(3) . . . . ?
Cl1 Pt1 S1 O3 -179.76(14) . . . . ?
Cl1 Pt1 S1 C15 -56.82(17) . . . . ?
Cl1 Pt1 S1 C16 54.37(17) . . . . ?
Cl1 Pt1 O1 C8 177.6(2) . . . . ?
Cl1 Pt1 N2 N1 2.3(6) . . . . ?
Cl1 Pt1 N2 C7 179.3(3) . . . . ?
S1 Pt1 O1 C8 122.2(14) . . . . ?
S1 Pt1 N2 N1 -175.9(2) . . . . ?
S1 Pt1 N2 C7 1.1(3) . . . . ?
F1 C3 C4 C5 -178.9(4) . . . . ?
O1 Pt1 S1 O3 -124.4(15) . . . . ?
O1 Pt1 S1 C15 -1.4(15) . . . . ?
O1 Pt1 S1 C16 109.8(15) . . . . ?
O1 Pt1 N2 N1 1.9(2) . . . . ?
O1 Pt1 N2 C7 178.8(3) . . . . ?
O1 C8 C9 C10 -174.9(4) . . . . ?
O1 C8 C9 C14 5.2(5) . . . . ?
N2 Pt1 S1 O3 -0.11(17) . . . . ?
N2 Pt1 S1 C15 122.83(18) . . . . ?
N2 Pt1 S1 C16 -125.98(18) . . . . ?
N2 Pt1 O1 C8 -2.5(2) . . . . ?
N2 N1 C8 O1 -1.4(5) . . . . ?
N2 N1 C8 C9 177.8(3) . . . . ?
N1 N2 C7 C1 0.4(6) . . . . ?
N1 C8 C9 C10 5.8(5) . . . . ?
N1 C8 C9 C14 -174.0(4) . . . . ?
C1 C2 C3 F1 179.4(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C1 C6 O2 -176.4(4) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
C2 C1 C7 N2 -175.6(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 O2 176.9(4) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C6 C1 C7 N2 5.0(7) . . . . ?
C7 N2 N1 C8 -178.3(3) . . . . ?
C7 C1 C2 C3 179.0(3) . . . . ?
C7 C1 C6 O2 3.0(6) . . . . ?
C7 C1 C6 C5 -177.9(4) . . . . ?
C8 C9 C10 C11 -178.2(4) . . . . ?
C8 C9 C14 C13 178.9(4) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C9 C14 C13 -1.0(7) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
C14 C9 C10 C11 1.7(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_20161027_yf_djg_0626_4
_database_code_depnum_ccdc_archive 'CCDC 1874330'
loop_
_audit_author_name
_audit_author_address
dengjungang123
;guangxi nomal university
China
;
_audit_update_record             
;
2018-10-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H15 Br Cl N2 O3 Pt S'
_chemical_formula_sum            'C16 H15 Br Cl N2 O3 Pt S'
_chemical_formula_weight         625.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.6653(5)
_cell_length_b                   19.550(2)
_cell_length_c                   16.9661(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.032(9)
_cell_angle_gamma                90.00
_cell_volume                     1878.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.2240
_cell_measurement_theta_min      3.7460
_exptl_absorpt_coefficient_mu    9.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26195
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10280
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00    3.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5513  -57.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   88.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638   77.0000  120.0000 132

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   48.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638  -77.0000   30.0000 132

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   -8.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638  -57.0000 -180.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0245323000
_diffrn_orient_matrix_UB_12      0.0255798000
_diffrn_orient_matrix_UB_13      0.0287183000
_diffrn_orient_matrix_UB_21      -0.0271147000
_diffrn_orient_matrix_UB_22      0.0257198000
_diffrn_orient_matrix_UB_23      -0.0281893000
_diffrn_orient_matrix_UB_31      -0.1195935000
_diffrn_orient_matrix_UB_32      -0.0005892000
_diffrn_orient_matrix_UB_33      0.0115574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2544
_reflns_number_total             3304
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.126
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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:
 C27(H27), C32(H32), C4AA(H4AA), C1AA(H1AA), C3AA(H3AA), C4(H4), C7(H7)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C5(H5a,H5b,H5c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.42644(6) 0.16772(2) 0.17811(2) 0.03118(19) Uani 1 d . . .
C0AA C 1.107(2) 0.0134(6) 0.2985(7) 0.047(3) Uani 1 d . . .
S1 S 0.5333(4) 0.26680(13) 0.22899(16) 0.0346(6) Uani 1 d . . .
Cl0A Cl 0.1154(5) 0.22084(14) 0.11582(16) 0.0471(8) Uani 1 d . . .
O1 O 0.3312(12) 0.0794(3) 0.1278(4) 0.0352(17) Uani 1 d . . .
C11 C 0.4863(17) 0.0315(5) 0.1413(5) 0.030(2) Uani 1 d . . .
N2 N 0.6792(14) 0.1054(4) 0.2203(5) 0.033(2) Uani 1 d . . .
N1 N 0.6664(14) 0.0393(4) 0.1878(5) 0.032(2) Uani 1 d . . .
C17 C 1.1608(19) 0.1225(6) 0.3653(7) 0.045(3) Uani 1 d . . .
O3 O 0.7393(12) 0.2692(4) 0.2811(4) 0.048(2) Uani 1 d . . .
C28 C 0.585(2) 0.3249(6) 0.1509(7) 0.050(3) Uani 1 d . . .
H28A H 0.4524 0.3244 0.1148 0.076 Uiso 1 calc . . GR
H28B H 0.7247 0.3115 0.1237 0.076 Uiso 1 calc . . GR
H28C H 0.6051 0.3701 0.1719 0.076 Uiso 1 calc . . GR
O2 O 1.0024(15) -0.0314(4) 0.2487(5) 0.056(2) Uani 1 d . . .
H2 H 0.9000 -0.0117 0.2225 0.084 Uiso 1 calc . . GR
C33 C 1.0319(18) 0.0810(6) 0.3107(6) 0.035(2) Uani 1 d . . .
C27 C 0.363(2) -0.1558(6) 0.0201(6) 0.043(3) Uani 1 d . . .
H27 H 0.3362 -0.1960 -0.0080 0.052 Uiso 1 calc . . R
C32 C 0.564(2) -0.1478(5) 0.0637(7) 0.046(3) Uani 1 d . . .
H32 H 0.6740 -0.1830 0.0664 0.056 Uiso 1 calc . . R
C3 C 0.4430(17) -0.0349(6) 0.1016(6) 0.034(2) Uani 1 d . . .
C4AA C 0.6050(19) -0.0872(6) 0.1044(6) 0.041(3) Uani 1 d . . .
H4AA H 0.7439 -0.0819 0.1338 0.049 Uiso 1 calc . . R
C1AA C 0.1957(19) -0.1032(6) 0.0178(6) 0.046(3) Uani 1 d . . .
H1AA H 0.0561 -0.1086 -0.0113 0.055 Uiso 1 calc . . R
C3AA C 0.238(2) -0.0436(6) 0.0585(7) 0.047(3) Uani 1 d . . .
H3AA H 0.1263 -0.0087 0.0568 0.057 Uiso 1 calc . . R
C4 C 1.305(2) -0.0109(5) 0.3389(7) 0.047(3) Uani 1 d . . .
H4 H 1.3540 -0.0556 0.3304 0.056 Uiso 1 calc . . R
C7 C 1.431(2) 0.0289(6) 0.3909(7) 0.053(3) Uani 1 d . . .
H7 H 1.5641 0.0117 0.4169 0.063 Uiso 1 calc . . R
C5 C 0.299(2) 0.3057(6) 0.2801(7) 0.053(3) Uani 1 d . . .
H5A H 0.2649 0.2794 0.3263 0.080 Uiso 1 calc . . GR
H5B H 0.1613 0.3076 0.2464 0.080 Uiso 1 calc . . GR
H5C H 0.3439 0.3513 0.2953 0.080 Uiso 1 calc . . GR
C2AA C 0.8368(18) 0.1204(6) 0.2735(6) 0.038(3) Uani 1 d . . .
C1 C 1.3567(19) 0.0955(7) 0.4043(6) 0.046(3) Uani 1 d . . .
H2AA H 0.798(17) 0.170(5) 0.300(6) 0.03(3) Uiso 1 d . . .
Br1 Br 1.5242(2) 0.15356(8) 0.47490(8) 0.0657(4) Uani 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 0.0290(3) 0.0274(3) 0.0368(3) -0.00253(16) -0.00815(18) -0.00003(16)
C0AA 0.046(7) 0.044(7) 0.050(7) 0.008(6) -0.019(5) -0.013(6)
S1 0.0295(14) 0.0292(15) 0.0450(16) -0.0046(12) -0.0051(11) -0.0006(11)
Cl0A 0.0420(16) 0.0420(17) 0.0565(18) -0.0080(13) -0.0205(13) 0.0111(13)
O1 0.037(4) 0.022(4) 0.046(4) -0.003(3) -0.013(3) -0.003(3)
C11 0.038(6) 0.025(5) 0.027(5) 0.001(4) -0.006(4) -0.003(5)
N2 0.029(5) 0.038(5) 0.031(4) 0.002(4) -0.004(4) -0.001(4)
N1 0.038(5) 0.017(4) 0.039(5) -0.004(4) -0.012(4) -0.004(4)
C17 0.035(6) 0.047(7) 0.050(7) -0.003(6) -0.015(5) -0.003(5)
O3 0.039(5) 0.041(5) 0.063(5) -0.017(4) -0.022(4) 0.007(3)
C28 0.048(7) 0.040(7) 0.063(9) 0.007(6) 0.006(6) -0.006(6)
O2 0.062(6) 0.033(5) 0.071(6) -0.005(4) -0.034(4) 0.010(4)
C33 0.036(6) 0.033(6) 0.036(6) 0.002(5) -0.009(4) 0.001(5)
C27 0.062(8) 0.038(7) 0.029(6) -0.003(5) -0.006(5) -0.023(6)
C32 0.056(8) 0.024(6) 0.059(8) 0.001(5) 0.003(6) -0.002(5)
C3 0.032(6) 0.040(7) 0.030(5) 0.004(5) -0.004(4) 0.002(5)
C4AA 0.038(6) 0.046(7) 0.039(6) 0.001(5) -0.011(5) -0.001(5)
C1AA 0.041(7) 0.045(7) 0.050(7) -0.005(6) -0.016(5) -0.002(6)
C3AA 0.049(7) 0.031(7) 0.060(8) -0.009(5) -0.020(6) 0.005(5)
C4 0.064(8) 0.016(6) 0.060(8) 0.001(5) -0.015(6) 0.001(5)
C7 0.040(7) 0.052(8) 0.065(8) 0.009(6) -0.022(6) 0.007(6)
C5 0.041(7) 0.059(8) 0.061(8) -0.017(7) 0.016(6) -0.001(6)
C2AA 0.033(6) 0.033(6) 0.048(7) -0.009(5) -0.007(5) 0.002(5)
C1 0.035(6) 0.062(8) 0.039(6) -0.001(6) -0.013(5) -0.007(6)
Br1 0.0545(9) 0.0783(10) 0.0632(9) -0.0166(7) -0.0274(7) -0.0048(7)

_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 2.201(3) . ?
Pt1 Cl0A 2.288(2) . ?
Pt1 O1 1.996(6) . ?
Pt1 N2 2.003(8) . ?
C0AA O2 1.348(12) . ?
C0AA C33 1.406(16) . ?
C0AA C4 1.388(14) . ?
S1 O3 1.452(7) . ?
S1 C28 1.773(11) . ?
S1 C5 1.770(11) . ?
O1 C11 1.301(11) . ?
C11 N1 1.287(11) . ?
C11 C3 1.482(13) . ?
N2 N1 1.407(11) . ?
N2 C2AA 1.292(12) . ?
C17 C33 1.423(14) . ?
C17 C1 1.387(14) . ?
C33 C2AA 1.479(13) . ?
C27 C32 1.355(15) . ?
C27 C1AA 1.397(16) . ?
C32 C4AA 1.389(14) . ?
C3 C4AA 1.373(14) . ?
C3 C3AA 1.373(13) . ?
C1AA C3AA 1.374(14) . ?
C4 C7 1.367(15) . ?
C7 C1 1.388(16) . ?
C1 Br1 1.893(11) . ?

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
S1 Pt1 Cl0A 89.18(9) . . ?
O1 Pt1 S1 177.8(2) . . ?
O1 Pt1 Cl0A 89.74(19) . . ?
O1 Pt1 N2 79.2(3) . . ?
N2 Pt1 S1 101.8(2) . . ?
N2 Pt1 Cl0A 168.9(2) . . ?
O2 C0AA C33 124.9(9) . . ?
O2 C0AA C4 115.6(10) . . ?
C4 C0AA C33 119.6(9) . . ?
O3 S1 Pt1 118.6(3) . . ?
O3 S1 C28 107.1(5) . . ?
O3 S1 C5 106.8(5) . . ?
C28 S1 Pt1 108.6(4) . . ?
C5 S1 Pt1 111.5(4) . . ?
C5 S1 C28 103.0(6) . . ?
C11 O1 Pt1 111.8(6) . . ?
O1 C11 C3 116.4(8) . . ?
N1 C11 O1 123.3(9) . . ?
N1 C11 C3 120.3(8) . . ?
N1 N2 Pt1 112.8(5) . . ?
C2AA N2 Pt1 126.4(7) . . ?
C2AA N2 N1 120.8(8) . . ?
C11 N1 N2 112.5(8) . . ?
C1 C17 C33 119.3(11) . . ?
C0AA C33 C17 118.6(9) . . ?
C0AA C33 C2AA 130.8(9) . . ?
C17 C33 C2AA 110.6(10) . . ?
C32 C27 C1AA 119.5(10) . . ?
C27 C32 C4AA 120.1(11) . . ?
C4AA C3 C11 122.1(9) . . ?
C3AA C3 C11 118.8(9) . . ?
C3AA C3 C4AA 119.0(10) . . ?
C3 C4AA C32 120.8(10) . . ?
C3AA C1AA C27 119.9(10) . . ?
C3 C3AA C1AA 120.7(10) . . ?
C7 C4 C0AA 122.1(10) . . ?
C4 C7 C1 118.9(10) . . ?
N2 C2AA C33 133.0(10) . . ?
C17 C1 C7 121.5(10) . . ?
C17 C1 Br1 117.5(9) . . ?
C7 C1 Br1 121.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
