# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_scnno3
_database_code_depnum_ccdc_archive 'CCDC 1982814'
loop_
_audit_author_name
_audit_author_address
'Zhen Su' 'The Xinjiang Technical Institute of Physics and Chemistry CAS'
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H11 N4 Pt S, N O3, H2 O'
_chemical_formula_sum            'C16 H13 N5 O4 Pt S'
_chemical_formula_weight         566.46
_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'
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                   7.3640(4)
_cell_length_b                   11.3278(8)
_cell_length_c                   11.7118(10)
_cell_angle_alpha                111.899(7)
_cell_angle_beta                 106.700(6)
_cell_angle_gamma                97.274(5)
_cell_volume                     837.67(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1510
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  17.00   1.00    1.30    --  -11.59 -57.00   0.00  102
  2  ω    -88.00  21.00   1.00    1.30    --  -11.59 -77.00-120.00  109
  3  ω    -40.00  62.00   1.00    1.30    --  -11.59  57.00 150.00  102
  4  ω    -86.00 -40.00   1.00    1.30    --  -11.59 -37.00  90.00   46
  5  ω    -20.00  53.00   1.00    1.30    --   11.74 -99.00 -60.00   73
  6  ω     35.00  91.00   1.00    1.30    --   11.74 178.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088733000
_diffrn_orient_matrix_UB_12      0.0665207000
_diffrn_orient_matrix_UB_13      0.0099997000
_diffrn_orient_matrix_UB_21      -0.0174615000
_diffrn_orient_matrix_UB_22      -0.0193490000
_diffrn_orient_matrix_UB_23      -0.0680315000
_diffrn_orient_matrix_UB_31      -0.1023759000
_diffrn_orient_matrix_UB_32      -0.0096699000
_diffrn_orient_matrix_UB_33      -0.0134645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2703
_reflns_number_total             2952
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.020
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.225
_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     247
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.038
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C9(H9), C14(H14), C7(H7), C15(H15), C2(H2), C12(H12),
 C8(H8), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.19810(3) 0.35673(2) 0.44471(2) 0.01255(11) Uani 1 1 d . . . . .
S1 S 0.1218(3) 0.44719(18) 0.85491(17) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.2694(8) 0.5516(5) 0.4946(5) 0.0136(12) Uani 1 1 d . . . . .
O1 O 0.5599(7) 1.2630(5) 0.8474(5) 0.0259(12) Uani 1 1 d . . . . .
N2 N 0.2496(8) 0.3485(5) 0.2908(5) 0.0121(12) Uani 1 1 d . . . . .
O3 O 0.4281(8) 1.0836(5) 0.8525(5) 0.0253(12) Uani 1 1 d . . . . .
O2 O 0.3548(7) 1.1012(5) 0.6662(5) 0.0278(12) Uani 1 1 d . . . . .
O4 O 0.7778(8) 1.2300(5) 1.1021(5) 0.0299(13) Uani 1 1 d . . . . .
H4A H 0.672189 1.195635 1.034510 0.045 Uiso 1 1 d G . . . .
H4B H 0.810623 1.309929 1.114942 0.045 Uiso 1 1 d G . . . .
N4 N 0.1534(8) 0.3699(6) 0.6065(6) 0.0168(13) Uani 1 1 d . . . . .
N3 N 0.1463(8) 0.1598(6) 0.3461(6) 0.0144(12) Uani 1 1 d . . . . .
N5 N 0.4448(9) 1.1482(6) 0.7867(6) 0.0198(14) Uani 1 1 d . . . . .
C10 C 0.2397(10) 0.2299(6) 0.1981(7) 0.0160(15) Uani 1 1 d . . . . .
C11 C 0.1769(10) 0.1219(7) 0.2302(6) 0.0161(15) Uani 1 1 d . . . . .
C5 C 0.2736(9) 0.6511(6) 0.6035(6) 0.0130(14) Uani 1 1 d . . . . .
H5 H 0.241564 0.632549 0.667311 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3249(10) 0.7816(7) 0.6232(7) 0.0191(16) Uani 1 1 d . . . . .
H4 H 0.328909 0.849815 0.699768 0.023 Uiso 1 1 calc R . . . .
C1 C 0.3159(9) 0.5790(6) 0.3995(6) 0.0127(14) Uani 1 1 d . . . . .
C3 C 0.3699(10) 0.8082(7) 0.5268(7) 0.0194(16) Uani 1 1 d . . . . .
H3 H 0.401831 0.894892 0.537969 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3117(9) 0.4636(6) 0.2840(7) 0.0157(15) Uani 1 1 d . . . . .
C9 C 0.2927(9) 0.2240(7) 0.0930(6) 0.0167(15) Uani 1 1 d . . . . .
H9 H 0.285495 0.143209 0.027961 0.020 Uiso 1 1 calc R . . . .
C14 C 0.0707(10) -0.0642(7) 0.3107(7) 0.0177(15) Uani 1 1 d . . . . .
H14 H 0.032835 -0.126651 0.338857 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3648(9) 0.4615(7) 0.1798(7) 0.0170(15) Uani 1 1 d . . . . .
H7 H 0.404447 0.539213 0.173225 0.020 Uiso 1 1 calc R . . . .
C15 C 0.0934(10) 0.0663(6) 0.3862(7) 0.0179(15) Uani 1 1 d . . . . .
H15 H 0.072639 0.091591 0.465654 0.021 Uiso 1 1 calc R . . . .
C16 C 0.1408(9) 0.4018(6) 0.7116(7) 0.0137(14) Uani 1 1 d . . . . .
C2 C 0.3677(10) 0.7072(7) 0.4144(7) 0.0196(16) Uani 1 1 d . . . . .
H2 H 0.400182 0.724719 0.350188 0.024 Uiso 1 1 calc R . . . .
C12 C 0.1549(9) -0.0092(6) 0.1526(7) 0.0162(15) Uani 1 1 d . . . . .
H12 H 0.175014 -0.033702 0.073028 0.019 Uiso 1 1 calc R . . . .
C8 C 0.3577(10) 0.3415(7) 0.0855(7) 0.0191(16) Uani 1 1 d . . . . .
H8 H 0.396672 0.338576 0.015900 0.023 Uiso 1 1 calc R . . . .
C13 C 0.1030(10) -0.1044(7) 0.1934(7) 0.0195(16) Uani 1 1 d . . . . .
H13 H 0.090346 -0.192842 0.143025 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.014(5) . ?
Pt1 N2 1.918(5) . ?
Pt1 N4 1.970(6) . ?
Pt1 N3 2.016(6) . ?
S1 C16 1.616(7) . ?
N1 C5 1.339(8) . ?
N1 C1 1.380(8) . ?
O1 N5 1.265(7) . ?
N2 C10 1.353(8) . ?
N2 C6 1.364(8) . ?
O3 N5 1.263(7) . ?
O2 N5 1.236(8) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?
N4 C16 1.182(8) . ?
N3 C11 1.358(8) . ?
N3 C15 1.366(8) . ?
C10 C11 1.468(9) . ?
C10 C9 1.376(9) . ?
C11 C12 1.380(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(10) . ?
C1 C6 1.478(9) . ?
C1 C2 1.384(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(9) . ?
C6 C7 1.377(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.399(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(9) . ?
C14 C13 1.378(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(9) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(10) . ?
C8 H8 0.9300 . ?
C13 H13 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
N1 Pt1 N3 162.3(2) . . ?
N2 Pt1 N1 81.8(2) . . ?
N2 Pt1 N4 178.1(2) . . ?
N2 Pt1 N3 80.6(2) . . ?
N4 Pt1 N1 96.9(2) . . ?
N4 Pt1 N3 100.7(2) . . ?
C5 N1 Pt1 128.3(5) . . ?
C5 N1 C1 119.3(6) . . ?
C1 N1 Pt1 112.4(4) . . ?
C10 N2 Pt1 119.0(5) . . ?
C10 N2 C6 122.0(6) . . ?
C6 N2 Pt1 118.7(4) . . ?
H4A O4 H4B 104.5 . . ?
C16 N4 Pt1 167.9(5) . . ?
C11 N3 Pt1 113.5(4) . . ?
C11 N3 C15 119.2(6) . . ?
C15 N3 Pt1 127.2(5) . . ?
O3 N5 O1 118.1(6) . . ?
O2 N5 O1 120.2(6) . . ?
O2 N5 O3 121.7(6) . . ?
N2 C10 C11 111.7(6) . . ?
N2 C10 C9 119.5(6) . . ?
C9 C10 C11 128.7(6) . . ?
N3 C11 C10 115.1(6) . . ?
N3 C11 C12 121.0(6) . . ?
C12 C11 C10 123.9(6) . . ?
N1 C5 H5 119.3 . . ?
N1 C5 C4 121.4(6) . . ?
C4 C5 H5 119.3 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.6 . . ?
N1 C1 C6 115.7(6) . . ?
N1 C1 C2 121.4(6) . . ?
C2 C1 C6 122.8(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.7 . . ?
N2 C6 C1 111.3(6) . . ?
N2 C6 C7 120.1(6) . . ?
C7 C6 C1 128.5(6) . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 118.9(6) . . ?
C8 C9 H9 120.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(6) . . ?
C8 C7 H7 120.8 . . ?
N3 C15 C14 120.6(6) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N4 C16 S1 179.1(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C14 C13 C12 118.1(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?


_olex2_date_sample_data_collection 2019-05-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.068
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_xj1004
_database_code_depnum_ccdc_archive 'CCDC 1982809'
loop_
_audit_author_name
_audit_author_address
'Zhen Su'
;The Xinjiang Technical Institute of Physics and Chemistry CAS
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 Cl N4 O5 Pt S'
_chemical_formula_weight         603.90

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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   13.1983(5)
_cell_length_b                   20.8932(9)
_cell_length_c                   6.5138(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.686(4)
_cell_angle_gamma                90.00
_cell_volume                     1752.36(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2344
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      72.36

_exptl_crystal_description       block
_exptl_crystal_colour            'purple red'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    17.866
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2230
_exptl_absorpt_correction_T_max  0.3291
_exptl_absorpt_process_details   face-index

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3310
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         72.36
_reflns_number_total             2040
_reflns_number_gt                1993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0797P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         2040
_refine_ls_number_parameters     261
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.56415(12) 0.494070(16) 0.65003(18) 0.01355(16) Uani 1 1 d . . .
Cl1 Cl 0.1099(2) 0.37471(14) 0.4651(5) 0.0219(6) Uani 1 1 d . . .
S1 S 0.4567(3) 0.27602(17) 0.5960(5) 0.0261(7) Uani 1 1 d . . .
C12 C 0.3655(10) 0.6546(8) 0.5606(18) 0.023(3) Uani 1 1 d . . .
H12 H 0.3768 0.6985 0.5614 0.027 Uiso 1 1 calc R . .
N4 N 0.5038(8) 0.4048(5) 0.6249(15) 0.020(2) Uani 1 1 d U . .
N2 N 0.4300(8) 0.5461(5) 0.5901(16) 0.018(2) Uani 1 1 d U . .
O4 O 0.2122(8) 0.3479(5) 0.4959(16) 0.036(2) Uani 1 1 d . . .
O1 O 0.1176(7) 0.4408(4) 0.5293(15) 0.027(2) Uani 1 1 d . . .
C6 C 0.7850(14) 0.5206(10) 0.743(3) 0.015(3) Uani 1 1 d U . .
C10 C 0.7562(10) 0.4101(6) 0.7320(19) 0.021(3) Uani 1 1 d . . .
H10 H 0.7114 0.3752 0.7124 0.026 Uiso 1 1 calc R . .
O2 O 0.0595(7) 0.3698(5) 0.2476(14) 0.033(2) Uani 1 1 d . . .
C2 C 0.5991(10) 0.6906(6) 0.6601(19) 0.020(2) Uani 1 1 d . . .
H2 H 0.5556 0.7261 0.6411 0.024 Uiso 1 1 calc R . .
O1W O 0.2184(9) 0.2371(6) 0.2103(18) 0.037(3) Uani 1 1 d D . .
N1 N 0.6253(7) 0.5791(5) 0.6741(14) 0.0133(15) Uani 1 1 d U . .
N3 N 0.7172(7) 0.4692(5) 0.7172(14) 0.0140(19) Uani 1 1 d U . .
C14 C 0.2485(10) 0.5635(6) 0.5203(19) 0.024(2) Uani 1 1 d U . .
H14 H 0.1819 0.5463 0.4944 0.028 Uiso 1 1 calc R . .
C1 C 0.5585(12) 0.6304(5) 0.646(2) 0.0174(19) Uani 1 1 d U . .
C3 C 0.7082(10) 0.6984(6) 0.7040(18) 0.019(2) Uani 1 1 d U . .
H3 H 0.7371 0.7391 0.7120 0.023 Uiso 1 1 calc R . .
C11 C 0.4483(9) 0.6106(6) 0.5991(18) 0.018(2) Uani 1 1 d U . .
C15 C 0.3367(16) 0.5238(11) 0.561(3) 0.023(4) Uani 1 1 d . . .
H15 H 0.3275 0.4797 0.5661 0.028 Uiso 1 1 calc R . .
C16 C 0.4826(9) 0.3515(5) 0.6103(17) 0.014(2) Uani 1 1 d U . .
C9 C 0.8629(9) 0.4000(7) 0.7766(18) 0.023(3) Uani 1 1 d . . .
H9 H 0.8893 0.3586 0.7936 0.027 Uiso 1 1 calc R . .
C13 C 0.2641(10) 0.6285(7) 0.5206(19) 0.023(2) Uani 1 1 d U . .
H13 H 0.2071 0.6558 0.4940 0.028 Uiso 1 1 calc R . .
C5 C 0.7278(9) 0.5847(6) 0.7167(19) 0.0149(15) Uani 1 1 d U . .
C4 C 0.7717(10) 0.6447(8) 0.7350(19) 0.0155(17) Uani 1 1 d U . .
H4 H 0.8435 0.6492 0.7680 0.019 Uiso 1 1 calc R . .
C8 C 0.9297(9) 0.4518(7) 0.7954(18) 0.022(3) Uani 1 1 d . . .
H8 H 1.0011 0.4456 0.8191 0.026 Uiso 1 1 calc R . .
O3 O 0.0500(9) 0.3417(5) 0.5904(15) 0.039(3) Uani 1 1 d . . .
C7 C 0.8878(11) 0.5139(7) 0.778(2) 0.020(3) Uani 1 1 d . . .
H7 H 0.9308 0.5496 0.7911 0.024 Uiso 1 1 calc R . .
H1WA H 0.152(2) 0.240(6) 0.186(18) 0.00(3) Uiso 1 1 d D . .
H1WB H 0.240(10) 0.26(3) 0.32(6) 0.5(5) Uiso 1 1 d D . .


_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 N1 1.944(10) . ?
Pt1 N4 2.020(10) . ?
Pt1 N3 2.038(9) . ?
Pt1 N2 2.040(10) . ?
Cl1 O2 1.431(9) . ?
Cl1 O3 1.433(10) . ?
Cl1 O4 1.434(10) . ?
Cl1 O1 1.441(9) . ?
S1 C16 1.612(12) . ?
C12 C11 1.408(19) . ?
C12 C13 1.415(19) . ?
N4 C16 1.147(16) . ?
N2 C15 1.29(2) . ?
N2 C11 1.368(16) . ?
C6 C7 1.33(2) . ?
C6 N3 1.38(2) . ?
C6 C5 1.53(2) . ?
C10 N3 1.334(16) . ?
C10 C9 1.391(17) . ?
C2 C1 1.361(16) . ?
C2 C3 1.414(17) . ?
N1 C5 1.325(15) . ?
N1 C1 1.375(15) . ?
C14 C13 1.372(19) . ?
C14 C15 1.41(2) . ?
C1 C11 1.479(18) . ?
C3 C4 1.39(2) . ?
C9 C8 1.385(19) . ?
C5 C4 1.37(2) . ?
C8 C7 1.405(19) . ?

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
N1 Pt1 N4 178.7(4) . . ?
N1 Pt1 N3 80.8(4) . . ?
N4 Pt1 N3 97.9(4) . . ?
N1 Pt1 N2 81.7(4) . . ?
N4 Pt1 N2 99.5(4) . . ?
N3 Pt1 N2 162.6(4) . . ?
O2 Cl1 O3 109.5(7) . . ?
O2 Cl1 O4 109.3(6) . . ?
O3 Cl1 O4 110.6(6) . . ?
O2 Cl1 O1 110.1(6) . . ?
O3 Cl1 O1 108.0(6) . . ?
O4 Cl1 O1 109.3(6) . . ?
C11 C12 C13 116.5(14) . . ?
C16 N4 Pt1 170.9(10) . . ?
C15 N2 C11 121.0(14) . . ?
C15 N2 Pt1 126.5(12) . . ?
C11 N2 Pt1 112.3(8) . . ?
C7 C6 N3 123.1(18) . . ?
C7 C6 C5 124.7(17) . . ?
N3 C6 C5 112.1(14) . . ?
N3 C10 C9 120.8(12) . . ?
C1 C2 C3 119.2(12) . . ?
C5 N1 C1 123.7(11) . . ?
C5 N1 Pt1 118.9(8) . . ?
C1 N1 Pt1 117.3(8) . . ?
C10 N3 C6 118.7(13) . . ?
C10 N3 Pt1 126.8(9) . . ?
C6 N3 Pt1 114.4(11) . . ?
C13 C14 C15 117.7(14) . . ?
C2 C1 N1 118.7(13) . . ?
C2 C1 C11 128.9(12) . . ?
N1 C1 C11 112.5(9) . . ?
C4 C3 C2 119.5(12) . . ?
N2 C11 C12 120.8(12) . . ?
N2 C11 C1 116.2(10) . . ?
C12 C11 C1 122.9(12) . . ?
N2 C15 C14 122.5(18) . . ?
N4 C16 S1 178.0(11) . . ?
C8 C9 C10 119.7(12) . . ?
C14 C13 C12 121.1(13) . . ?
N1 C5 C4 119.3(12) . . ?
N1 C5 C6 113.8(12) . . ?
C4 C5 C6 126.9(12) . . ?
C5 C4 C3 119.6(11) . . ?
C9 C8 C7 118.9(12) . . ?
C6 C7 C8 118.6(15) . . ?

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
N1 Pt1 N4 C16 0(21) . . . . ?
N3 Pt1 N4 C16 -13(6) . . . . ?
N2 Pt1 N4 C16 167(6) . . . . ?
N1 Pt1 N2 C15 -176.3(13) . . . . ?
N4 Pt1 N2 C15 4.0(13) . . . . ?
N3 Pt1 N2 C15 -176.4(14) . . . . ?
N1 Pt1 N2 C11 -0.9(8) . . . . ?
N4 Pt1 N2 C11 179.4(8) . . . . ?
N3 Pt1 N2 C11 -1.0(18) . . . . ?
N4 Pt1 N1 C5 -12(18) . . . . ?
N3 Pt1 N1 C5 0.5(9) . . . . ?
N2 Pt1 N1 C5 -179.4(9) . . . . ?
N4 Pt1 N1 C1 168(17) . . . . ?
N3 Pt1 N1 C1 -179.2(10) . . . . ?
N2 Pt1 N1 C1 0.8(9) . . . . ?
C9 C10 N3 C6 1.2(18) . . . . ?
C9 C10 N3 Pt1 179.2(9) . . . . ?
C7 C6 N3 C10 1(2) . . . . ?
C5 C6 N3 C10 178.8(12) . . . . ?
C7 C6 N3 Pt1 -176.9(13) . . . . ?
C5 C6 N3 Pt1 0.6(14) . . . . ?
N1 Pt1 N3 C10 -178.7(10) . . . . ?
N4 Pt1 N3 C10 1.0(10) . . . . ?
N2 Pt1 N3 C10 -178.6(11) . . . . ?
N1 Pt1 N3 C6 -0.6(9) . . . . ?
N4 Pt1 N3 C6 179.1(9) . . . . ?
N2 Pt1 N3 C6 -0.5(18) . . . . ?
C3 C2 C1 N1 0(2) . . . . ?
C3 C2 C1 C11 -179.0(12) . . . . ?
C5 N1 C1 C2 0.8(19) . . . . ?
Pt1 N1 C1 C2 -179.4(10) . . . . ?
C5 N1 C1 C11 179.7(11) . . . . ?
Pt1 N1 C1 C11 -0.6(14) . . . . ?
C1 C2 C3 C4 -1.0(18) . . . . ?
C15 N2 C11 C12 -4.8(19) . . . . ?
Pt1 N2 C11 C12 179.5(9) . . . . ?
C15 N2 C11 C1 176.5(13) . . . . ?
Pt1 N2 C11 C1 0.8(13) . . . . ?
C13 C12 C11 N2 2.2(16) . . . . ?
C13 C12 C11 C1 -179.2(11) . . . . ?
C2 C1 C11 N2 178.5(14) . . . . ?
N1 C1 C11 N2 -0.2(16) . . . . ?
C2 C1 C11 C12 0(2) . . . . ?
N1 C1 C11 C12 -178.9(11) . . . . ?
C11 N2 C15 C14 5(2) . . . . ?
Pt1 N2 C15 C14 179.9(11) . . . . ?
C13 C14 C15 N2 -2(2) . . . . ?
Pt1 N4 C16 S1 44(35) . . . . ?
N3 C10 C9 C8 -3.2(19) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
C11 C12 C13 C14 0.1(18) . . . . ?
C1 N1 C5 C4 0.1(18) . . . . ?
Pt1 N1 C5 C4 -179.7(9) . . . . ?
C1 N1 C5 C6 179.4(12) . . . . ?
Pt1 N1 C5 C6 -0.4(14) . . . . ?
C7 C6 C5 N1 177.3(14) . . . . ?
N3 C6 C5 N1 -0.2(17) . . . . ?
C7 C6 C5 C4 -3(2) . . . . ?
N3 C6 C5 C4 179.1(12) . . . . ?
N1 C5 C4 C3 -1.4(18) . . . . ?
C6 C5 C4 C3 179.4(12) . . . . ?
C2 C3 C4 C5 1.9(18) . . . . ?
C10 C9 C8 C7 2.8(18) . . . . ?
N3 C6 C7 C8 -2(2) . . . . ?
C5 C6 C7 C8 -178.9(12) . . . . ?
C9 C8 C7 C6 -0.4(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        72.36
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.988
_refine_diff_density_rms         0.243
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_exp_1841
_database_code_depnum_ccdc_archive 'CCDC 1982810'
loop_
_audit_author_name
_audit_author_address
'Zhen Su'
;The Xinjiang Technical Institute of Physics and Chemistry CAS
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 I N3 Pt, Cl O4'
_chemical_formula_sum            'C15 H11 Cl I N3 O4 Pt'
_chemical_formula_weight         654.71
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_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                   6.9145(14)
_cell_length_b                   10.908(2)
_cell_length_c                   13.387(2)
_cell_angle_alpha                110.985(16)
_cell_angle_beta                 101.473(15)
_cell_angle_gamma                94.881(15)
_cell_volume                     910.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      71.1770
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   0.158
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    29.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5874
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.615
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  32.00   1.00    1.00    --  -40.36  38.00 -30.00   96
  2  ω    -54.00  29.00   1.00    1.00    --  -40.36  77.00-180.00   83
  3  ω    -68.00  29.00   1.00    1.00    --  -40.36  57.00  60.00   97
  4  ω    -32.00  12.00   1.00    1.00    --   40.36 -77.00 150.00   44
  5  ω     36.00 131.00   1.00    1.00    --  107.58 -61.00  90.00   95
  6  ω     82.00 117.00   1.00    1.00    --  107.58-125.00  30.00   35
  7  ω     72.00 115.00   1.00    1.00    --  107.58-125.00 150.00   43
  8  ω     34.00  63.00   1.00    1.00    --  107.58-125.00  30.00   29
  9  ω     44.00 137.00   1.00    1.00    --  107.58 -61.00 -30.00   93
 10  ω     80.00 110.00   1.00    1.00    --  107.58-105.00-167.00   30
 11  ω     54.00  92.00   1.00    1.00    --   40.36-125.00-150.00   38
 12  ω     34.00 119.00   1.00    1.00    --  107.58 -30.00 -30.00   85
 13  ω     79.00 156.00   1.00    1.00    --  107.58  30.00-180.00   77
 14  ω     37.00 133.00   1.00    1.00    --  107.58 -61.00-150.00   96
 15  ω    153.00 178.00   1.00    1.00    --  107.58 125.00  60.00   25
 16  ω     34.00 153.00   1.00    1.00    --  107.58 -15.00 150.00  119
 17  ω     35.00  62.00   1.00    8.00    --  107.58-125.00 150.00   27
 18  ω     84.00 109.00   1.00    8.00    --  106.95 -95.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0731102000
_diffrn_orient_matrix_UB_12      0.0937970000
_diffrn_orient_matrix_UB_13      -0.0568205000
_diffrn_orient_matrix_UB_21      0.0383076000
_diffrn_orient_matrix_UB_22      -0.0943027000
_diffrn_orient_matrix_UB_23      -0.1087024000
_diffrn_orient_matrix_UB_31      -0.2154672000
_diffrn_orient_matrix_UB_32      -0.0766785000
_diffrn_orient_matrix_UB_33      -0.0336268000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                2419
_reflns_number_total             3550
_reflns_odcompleteness_completeness 99.60
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.456
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
N1 \\sim C5: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
N2 \\sim C6: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N2) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C4(H4), C14(H14), C15(H15), C13(H13), C7(H7), C8(H8),
 C2(H2), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.75710(5) 0.52348(3) 0.53258(3) 0.04552(10) Uani 1 1 d . . . . .
I1 I 0.77864(14) 0.76761(8) 0.55698(7) 0.0814(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3349(4) 0.2280(2) -0.16458(18) 0.0623(7) Uani 1 1 d . . . . .
N3 N 0.7916(10) 0.5480(6) 0.6903(6) 0.0444(19) Uani 1 1 d . . . . .
N2 N 0.7391(10) 0.3176(7) 0.5139(6) 0.0465(4) Uani 1 1 d . U . . .
O3 O 0.3300(13) 0.1095(7) -0.1399(6) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.7125(12) 0.4372(7) 0.3667(6) 0.0520(6) Uani 1 1 d . U . . .
O2 O 0.4771(14) 0.3396(8) -0.0732(6) 0.078(3) Uani 1 1 d . . . . .
O4 O 0.3855(15) 0.2030(8) -0.2655(5) 0.082(3) Uani 1 1 d . . . . .
C6 C 0.7162(13) 0.2370(9) 0.4126(7) 0.0469(3) Uani 1 1 d . U . . .
C10 C 0.7662(13) 0.3117(7) 0.6071(6) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.7881(12) 0.4305(8) 0.7125(7) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.6896(12) 0.2970(7) 0.3288(7) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.6578(14) 0.2824(10) 0.1419(7) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.637386 0.233973 0.066544 0.069 Uiso 1 1 calc R . . . .
C5 C 0.7007(14) 0.4938(9) 0.2927(7) 0.0510(6) Uani 1 1 d . U . . .
H5 H 0.707719 0.585733 0.317481 0.061 Uiso 1 1 calc R . . . .
C9 C 0.7672(14) 0.1864(8) 0.6004(7) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.787322 0.166658 0.663342 0.059 Uiso 1 1 calc R . . . .
C4 C 0.6791(16) 0.4242(9) 0.1835(8) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.678099 0.468719 0.135811 0.075 Uiso 1 1 calc R . . . .
C14 C 0.8294(19) 0.6699(11) 0.8818(8) 0.071(4) Uani 1 1 d . . . . .
H14 H 0.837924 0.751249 0.939096 0.086 Uiso 1 1 calc R . . . .
C15 C 0.8215(12) 0.6683(8) 0.7847(9) 0.054(3) Uani 1 1 d . . . . .
H15 H 0.836069 0.749011 0.775684 0.064 Uiso 1 1 calc R . . . .
C13 C 0.8253(15) 0.5458(10) 0.9069(9) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.839794 0.546211 0.977622 0.075 Uiso 1 1 calc R . . . .
C7 C 0.7022(12) 0.1175(9) 0.4016(7) 0.0476(6) Uani 1 1 d . U . . .
H7 H 0.668961 0.049919 0.331619 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7374(14) 0.0866(10) 0.4962(8) 0.0547(7) Uani 1 1 d . U . . .
H8 H 0.740639 -0.001172 0.489051 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6675(14) 0.2171(9) 0.2140(8) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.660111 0.125101 0.189124 0.063 Uiso 1 1 calc R . . . .
C12 C 0.7973(14) 0.4299(10) 0.8121(9) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.784368 0.348162 0.819401 0.072 Uiso 1 1 calc R . . . .
O1 O 0.1447(15) 0.2596(10) -0.1704(8) 0.114(4) Uani 1 1 d . . . . .


_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 I1 2.5515(11) . ?
Pt1 N3 1.993(8) . ?
Pt1 N2 2.159(8) . ?
Pt1 N1 2.024(8) . ?
Cl1 O3 1.444(8) . ?
Cl1 O2 1.482(7) . ?
Cl1 O4 1.401(8) . ?
Cl1 O1 1.382(11) . ?
N3 C11 1.414(12) . ?
N3 C15 1.422(10) . ?
N2 C6 1.294(10) . ?
N2 C10 1.250(12) . ?
N1 C1 1.412(10) . ?
N1 C5 1.335(14) . ?
C6 C1 1.478(14) . ?
C6 C7 1.251(14) . ?
C10 C11 1.505(10) . ?
C10 C9 1.338(12) . ?
C11 C12 1.325(15) . ?
C1 C2 1.439(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(14) . ?
C3 C2 1.385(16) . ?
C5 H5 0.9300 . ?
C5 C4 1.355(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(12) . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.284(17) . ?
C14 C13 1.507(18) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.399(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(16) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 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
N3 Pt1 I1 98.4(2) . . ?
N3 Pt1 N2 81.0(3) . . ?
N3 Pt1 N1 161.7(3) . . ?
N2 Pt1 I1 179.4(2) . . ?
N1 Pt1 I1 99.8(2) . . ?
N1 Pt1 N2 80.8(3) . . ?
O3 Cl1 O2 109.8(5) . . ?
O4 Cl1 O3 110.0(5) . . ?
O4 Cl1 O2 111.7(5) . . ?
O1 Cl1 O3 106.3(7) . . ?
O1 Cl1 O2 108.4(5) . . ?
O1 Cl1 O4 110.5(6) . . ?
C11 N3 Pt1 116.1(5) . . ?
C11 N3 C15 115.1(8) . . ?
C15 N3 Pt1 128.8(7) . . ?
C6 N2 Pt1 112.8(7) . . ?
C10 N2 Pt1 109.0(5) . . ?
C10 N2 C6 138.0(9) . . ?
C1 N1 Pt1 112.1(6) . . ?
C5 N1 Pt1 129.4(6) . . ?
C5 N1 C1 118.6(7) . . ?
N2 C6 C1 116.4(8) . . ?
C7 C6 N2 112.7(10) . . ?
C7 C6 C1 130.5(8) . . ?
N2 C10 C11 123.9(8) . . ?
N2 C10 C9 111.3(7) . . ?
C9 C10 C11 124.8(8) . . ?
N3 C11 C10 109.7(8) . . ?
C12 C11 N3 123.2(7) . . ?
C12 C11 C10 127.1(9) . . ?
N1 C1 C6 117.6(7) . . ?
N1 C1 C2 120.8(9) . . ?
C2 C1 C6 121.0(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.3(9) . . ?
C4 C5 H5 118.3 . . ?
C10 C9 H9 121.1 . . ?
C10 C9 C8 117.9(9) . . ?
C8 C9 H9 121.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(11) . . ?
C5 C4 H4 120.1 . . ?
C15 C14 H14 118.6 . . ?
C15 C14 C13 122.9(9) . . ?
C13 C14 H14 118.6 . . ?
N3 C15 H15 118.7 . . ?
C14 C15 N3 122.6(10) . . ?
C14 C15 H15 118.7 . . ?
C14 C13 H13 123.7 . . ?
C12 C13 C14 112.5(10) . . ?
C12 C13 H13 123.8 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(8) . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(8) . . ?
C3 C2 H2 121.3 . . ?
C11 C12 C13 123.4(11) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.207 0.000 0.000 131.3 17.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.820
_oxdiff_exptl_absorpt_empirical_full_min 0.382
