# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_n01
_database_code_depnum_ccdc_archive 'CCDC 2344817'
loop_
_audit_author_name
_audit_author_address
'Faiz-Ur Rahman'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 Cl N3 O Pt'
_chemical_formula_sum            'C12 H16 Cl N3 O Pt'
_chemical_formula_weight         448.82
_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'

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

_cell_length_a                   10.0851(11)
_cell_length_b                   10.6903(9)
_cell_length_c                   12.4850(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.388(8)
_cell_angle_gamma                90
_cell_volume                     1309.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2030
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.1750
_cell_measurement_theta_min      2.7760
_shelx_estimated_absorpt_T_max   0.440
_shelx_estimated_absorpt_T_min   0.354
_exptl_absorpt_coefficient_mu    10.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38858
_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    2.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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    2.50    --  -11.27 -77.00  30.00  102
  2  ω     49.00  96.00   1.00    2.50    --   11.90-178.00   0.00   47
  3  ω     48.00  99.00   1.00    2.50    --   11.90-178.00 -90.00   51
;
_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      -0.0613090000
_diffrn_orient_matrix_UB_12      -0.0308161000
_diffrn_orient_matrix_UB_13      0.0032639000
_diffrn_orient_matrix_UB_21      -0.0117875000
_diffrn_orient_matrix_UB_22      0.0459674000
_diffrn_orient_matrix_UB_23      0.0377626000
_diffrn_orient_matrix_UB_31      -0.0364161000
_diffrn_orient_matrix_UB_32      0.0365956000
_diffrn_orient_matrix_UB_33      -0.0444325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1850
_reflns_number_total             2300
_reflns_odcompleteness_completeness 99.89
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.040
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 N2, C1, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Pt1, N2, C1, C2, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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 0.55934(3) 0.80700(3) 0.68949(2) 0.01262(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6284(3) 0.7888(2) 0.52462(15) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.4688(6) 0.6408(5) 0.6488(4) 0.0192(14) Uani 1 1 d . . . . .
N2 N 0.5021(7) 0.8120(6) 0.8309(5) 0.0132(14) Uani 1 1 d . U . . .
N3 N 0.5297(7) 0.9240(7) 0.8985(5) 0.0166(16) Uani 1 1 d . . . . .
N4 N 0.6551(7) 0.9781(7) 0.7350(5) 0.0186(17) Uani 1 1 d . . . . .
C1 C 0.4082(8) 0.6037(8) 0.8239(5) 0.0137(14) Uani 1 1 d . U . . .
C2 C 0.3581(9) 0.5117(8) 0.8893(6) 0.0177(19) Uani 1 1 d . . . . .
H2 H 0.343251 0.535263 0.957300 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3318(9) 0.3917(9) 0.8549(6) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.299038 0.334192 0.898359 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3557(9) 0.3554(9) 0.7501(7) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.341296 0.272981 0.726418 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3995(9) 0.4416(9) 0.6851(6) 0.021(2) Uani 1 1 d . . . . .
H5 H 0.411724 0.416612 0.616729 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4267(8) 0.5664(8) 0.7178(6) 0.0139(16) Uani 1 1 d . U . . .
C7 C 0.4429(8) 0.7223(8) 0.8724(6) 0.0138(16) Uani 1 1 d . . . . .
H7 H 0.421476 0.737378 0.939761 0.017 Uiso 1 1 calc R U . . .
C8 C 0.7565(9) 0.9592(9) 0.8470(6) 0.019(2) Uani 1 1 d . . . . .
H8A H 0.815468 1.031740 0.863929 0.023 Uiso 1 1 calc R U . . .
H8B H 0.813005 0.886617 0.843498 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5569(9) 1.0747(8) 0.7493(6) 0.016(2) Uani 1 1 d . . . . .
H9A H 0.496932 1.093410 0.678441 0.019 Uiso 1 1 calc R U . . .
H9B H 0.605676 1.150626 0.776813 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4706(9) 1.0322(8) 0.8303(6) 0.018(2) Uani 1 1 d . . . . .
H10A H 0.461827 1.101506 0.878303 0.021 Uiso 1 1 calc R U . . .
H10B H 0.379860 1.010328 0.788739 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7338(10) 1.0273(9) 0.6566(6) 0.026(2) Uani 1 1 d . . . . .
H11A H 0.806532 0.970495 0.653330 0.038 Uiso 1 1 calc R U . . .
H11B H 0.771135 1.107675 0.681289 0.038 Uiso 1 1 calc R U . . .
H11C H 0.674481 1.035255 0.584773 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6774(9) 0.9405(9) 0.9381(6) 0.023(2) Uani 1 1 d . . . . .
H12A H 0.714113 0.867650 0.981278 0.027 Uiso 1 1 calc R U . . .
H12B H 0.693655 1.012392 0.986811 0.027 Uiso 1 1 calc R U . . .


_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 2.3289(19) . ?
Pt1 O1 2.009(6) . ?
Pt1 N2 1.981(6) . ?
Pt1 N4 2.086(7) . ?
O1 C6 1.313(9) . ?
N2 N3 1.454(9) . ?
N2 C7 1.299(10) . ?
N3 C10 1.478(10) . ?
N3 C12 1.468(11) . ?
N4 C8 1.542(9) . ?
N4 C9 1.469(10) . ?
N4 C11 1.491(10) . ?
C1 C2 1.442(11) . ?
C1 C6 1.437(9) . ?
C1 C7 1.413(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.438(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(12) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.546(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.548(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
O1 Pt1 Cl1 85.09(15) . . ?
O1 Pt1 N4 178.8(2) . . ?
N2 Pt1 Cl1 176.7(2) . . ?
N2 Pt1 O1 92.3(2) . . ?
N2 Pt1 N4 86.9(3) . . ?
N4 Pt1 Cl1 95.72(18) . . ?
C6 O1 Pt1 124.6(5) . . ?
N3 N2 Pt1 118.9(5) . . ?
C7 N2 Pt1 126.2(5) . . ?
C7 N2 N3 114.9(6) . . ?
N2 N3 C10 108.2(5) . . ?
N2 N3 C12 109.7(6) . . ?
C12 N3 C10 110.1(7) . . ?
C8 N4 Pt1 107.5(5) . . ?
C9 N4 Pt1 111.5(5) . . ?
C9 N4 C8 107.8(6) . . ?
C9 N4 C11 108.0(7) . . ?
C11 N4 Pt1 114.4(5) . . ?
C11 N4 C8 107.4(7) . . ?
C6 C1 C2 118.0(7) . . ?
C7 C1 C2 117.0(6) . . ?
C7 C1 C6 124.9(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(8) . . ?
C6 C5 H5 118.8 . . ?
O1 C6 C1 124.6(7) . . ?
O1 C6 C5 117.2(7) . . ?
C5 C6 C1 118.3(7) . . ?
N2 C7 C1 125.7(7) . . ?
N2 C7 H7 117.2 . . ?
C1 C7 H7 117.2 . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
N4 C8 C12 109.7(7) . . ?
H8A C8 H8B 108.2 . . ?
C12 C8 H8A 109.7 . . ?
C12 C8 H8B 109.7 . . ?
N4 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
N4 C9 C10 111.7(7) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N3 C10 C9 113.1(7) . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C8 115.0(6) . . ?
N3 C12 H12A 108.5 . . ?
N3 C12 H12B 108.5 . . ?
C8 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?

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 C6 C1 15.9(11) . . . . ?
Pt1 O1 C6 C5 -163.4(6) . . . . ?
Pt1 N2 N3 C10 54.6(7) . . . . ?
Pt1 N2 N3 C12 -65.5(7) . . . . ?
Pt1 N2 C7 C1 0.1(13) . . . . ?
Pt1 N4 C8 C12 -70.5(7) . . . . ?
Pt1 N4 C9 C10 53.8(7) . . . . ?
N2 N3 C10 C9 -76.8(8) . . . . ?
N2 N3 C12 C8 61.9(9) . . . . ?
N3 N2 C7 C1 -178.6(7) . . . . ?
N4 C8 C12 N3 9.5(10) . . . . ?
N4 C9 C10 N3 16.5(9) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C2 C1 C6 O1 178.5(8) . . . . ?
C2 C1 C6 C5 -2.1(12) . . . . ?
C2 C1 C7 N2 172.6(8) . . . . ?
C2 C3 C4 C5 -2.2(13) . . . . ?
C3 C4 C5 C6 1.9(14) . . . . ?
C4 C5 C6 O1 179.7(8) . . . . ?
C4 C5 C6 C1 0.4(13) . . . . ?
C6 C1 C2 C3 1.8(13) . . . . ?
C6 C1 C7 N2 -3.5(14) . . . . ?
C7 N2 N3 C10 -126.6(7) . . . . ?
C7 N2 N3 C12 113.2(8) . . . . ?
C7 C1 C2 C3 -174.7(8) . . . . ?
C7 C1 C6 O1 -5.3(13) . . . . ?
C7 C1 C6 C5 174.0(8) . . . . ?
C8 N4 C9 C10 -63.9(9) . . . . ?
C9 N4 C8 C12 49.8(9) . . . . ?
C10 N3 C12 C8 -57.1(9) . . . . ?
C11 N4 C8 C12 165.9(7) . . . . ?
C11 N4 C9 C10 -179.7(6) . . . . ?
C12 N3 C10 C9 43.1(8) . . . . ?

_olex2_date_sample_data_collection 2021-04-28
_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 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_n05
_database_code_depnum_ccdc_archive 'CCDC 2344821'
loop_
_audit_author_name
_audit_author_address
'Faiz-Ur Rahman'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Cl N4 O3 Pt'
_chemical_formula_sum            'C12 H15 Cl N4 O3 Pt'
_chemical_formula_weight         493.82
_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'

_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                   7.9549(8)
_cell_length_b                   9.4351(10)
_cell_length_c                   10.4761(10)
_cell_angle_alpha                84.970(8)
_cell_angle_beta                 69.813(9)
_cell_angle_gamma                72.252(9)
_cell_volume                     702.73(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1680
_cell_measurement_theta_min      3.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79892
_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    2.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4546
_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         2.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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    -74.00  15.00   1.00    1.20    --  -11.27 -77.00  60.00   89
  2  ω    -52.00  34.00   1.00    1.20    --   11.90 -57.00-180.00   86
  3  ω    -16.00  85.00   1.00    1.20    --   11.90  57.00 -30.00  101
;
_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      -0.0459470000
_diffrn_orient_matrix_UB_12      0.0651507000
_diffrn_orient_matrix_UB_13      -0.0280277000
_diffrn_orient_matrix_UB_21      0.0069897000
_diffrn_orient_matrix_UB_22      0.0443818000
_diffrn_orient_matrix_UB_23      0.0481190000
_diffrn_orient_matrix_UB_31      0.0878473000
_diffrn_orient_matrix_UB_32      0.0043136000
_diffrn_orient_matrix_UB_33      -0.0458791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2309
_reflns_number_total             2483
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.023
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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 0.11951(3) 0.66640(2) 0.86040(2) 0.01208(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2167(2) 0.73661(16) 1.02235(14) 0.0211(3) Uani 1 1 d . . . . .
O1 O 0.8315(6) -0.0126(5) 0.3980(4) 0.0276(10) Uani 1 1 d . . . . .
O2 O 0.5829(6) 0.0609(5) 0.3396(4) 0.0268(10) Uani 1 1 d . . . . .
O3 O 0.3832(5) 0.5354(4) 0.7883(3) 0.0141(9) Uani 1 1 d . . . . .
N1 N 0.6762(7) 0.0729(6) 0.4079(4) 0.0197(12) Uani 1 1 d . . . . .
N2 N -0.1319(6) 0.6757(5) 0.7048(4) 0.0148(11) Uani 1 1 d . . . . .
N3 N -0.1554(7) 0.7946(5) 0.9386(4) 0.0164(11) Uani 1 1 d . . . . .
N4 N 0.0495(6) 0.6035(5) 0.7171(4) 0.0137(11) Uani 1 1 d . . . . .
C1 C 0.3375(8) 0.4088(6) 0.6164(5) 0.0129(12) Uani 1 1 d . . . . .
C2 C 0.4232(8) 0.2916(6) 0.5205(5) 0.0156(13) Uani 1 1 d . . . . .
H2 H 0.359841 0.277997 0.464877 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5981(8) 0.1961(6) 0.5062(5) 0.0132(12) Uani 1 1 d . . . . .
C4 C 0.6959(8) 0.2138(6) 0.5881(5) 0.0169(13) Uani 1 1 d . . . . .
H4 H 0.813574 0.148144 0.579253 0.020 Uiso 1 1 calc R U . . .
C5 C 0.6197(8) 0.3264(6) 0.6802(5) 0.0165(13) Uani 1 1 d . . . . .
H5 H 0.687267 0.337042 0.733777 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4439(8) 0.4277(6) 0.6986(5) 0.0123(12) Uani 1 1 d . . . . .
C7 C 0.1557(8) 0.4992(6) 0.6269(5) 0.0141(13) Uani 1 1 d . . . . .
H7 H 0.106991 0.482232 0.562720 0.017 Uiso 1 1 calc R U . . .
C8 C -0.2749(8) 0.6409(6) 0.8254(5) 0.0182(14) Uani 1 1 d . . . . .
H8A H -0.251223 0.533777 0.829651 0.022 Uiso 1 1 calc R U . . .
H8B H -0.396747 0.683708 0.814993 0.022 Uiso 1 1 calc R U . . .
C9 C -0.2816(8) 0.6980(7) 0.9604(5) 0.0215(15) Uani 1 1 d . . . . .
H9A H -0.409235 0.754570 1.010206 0.026 Uiso 1 1 calc R U . . .
H9B H -0.244164 0.613846 1.014983 0.026 Uiso 1 1 calc R U . . .
C10 C -0.1581(8) 0.8368(6) 0.7009(5) 0.0171(13) Uani 1 1 d . . . . .
H10A H -0.260705 0.884934 0.667273 0.021 Uiso 1 1 calc R U . . .
H10B H -0.045774 0.855317 0.636621 0.021 Uiso 1 1 calc R U . . .
C11 C -0.1991(9) 0.9084(6) 0.8376(5) 0.0190(14) Uani 1 1 d . . . . .
H11A H -0.124954 0.976489 0.824995 0.023 Uiso 1 1 calc R U . . .
H11B H -0.330315 0.965360 0.872338 0.023 Uiso 1 1 calc R U . . .
C12 C -0.2073(8) 0.8719(7) 1.0699(5) 0.0197(14) Uani 1 1 d . . . . .
H12A H -0.183879 0.799885 1.137083 0.030 Uiso 1 1 calc R U . . .
H12B H -0.337880 0.926915 1.098812 0.030 Uiso 1 1 calc R U . . .
H12C H -0.133850 0.938977 1.058802 0.030 Uiso 1 1 calc R U . . .


_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 2.3088(13) . ?
Pt1 O3 1.997(4) . ?
Pt1 N3 2.060(5) . ?
Pt1 N4 1.963(4) . ?
O1 N1 1.228(6) . ?
O2 N1 1.227(6) . ?
O3 C6 1.305(6) . ?
N1 C3 1.458(7) . ?
N2 N4 1.441(6) . ?
N2 C8 1.470(6) . ?
N2 C10 1.469(7) . ?
N3 C9 1.501(6) . ?
N3 C11 1.490(7) . ?
N3 C12 1.481(6) . ?
N4 C7 1.296(7) . ?
C1 C2 1.400(7) . ?
C1 C6 1.453(7) . ?
C1 C7 1.409(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(8) . ?
C3 C4 1.391(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.535(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O3 Pt1 Cl1 84.38(10) . . ?
O3 Pt1 N3 177.80(14) . . ?
N3 Pt1 Cl1 95.93(12) . . ?
N4 Pt1 Cl1 177.25(14) . . ?
N4 Pt1 O3 93.05(17) . . ?
N4 Pt1 N3 86.68(18) . . ?
C6 O3 Pt1 125.4(3) . . ?
O1 N1 C3 118.0(5) . . ?
O2 N1 O1 123.9(5) . . ?
O2 N1 C3 118.1(5) . . ?
N4 N2 C8 108.2(4) . . ?
N4 N2 C10 107.6(4) . . ?
C10 N2 C8 109.6(4) . . ?
C9 N3 Pt1 109.3(4) . . ?
C11 N3 Pt1 109.3(3) . . ?
C11 N3 C9 107.1(4) . . ?
C12 N3 Pt1 115.6(4) . . ?
C12 N3 C9 107.0(4) . . ?
C12 N3 C11 108.3(4) . . ?
N2 N4 Pt1 120.3(3) . . ?
C7 N4 Pt1 125.2(4) . . ?
C7 N4 N2 114.4(4) . . ?
C2 C1 C6 117.0(5) . . ?
C2 C1 C7 118.2(5) . . ?
C7 C1 C6 124.7(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 N1 119.0(5) . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 N1 120.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(5) . . ?
C6 C5 H5 118.6 . . ?
O3 C6 C1 123.2(5) . . ?
O3 C6 C5 118.4(5) . . ?
C5 C6 C1 118.3(5) . . ?
N4 C7 C1 126.6(5) . . ?
N4 C7 H7 116.7 . . ?
C1 C7 H7 116.7 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
N2 C8 C9 114.3(4) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N3 C9 C8 112.0(4) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C11 114.6(4) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
N3 C11 C10 111.6(5) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 O3 C6 C1 14.1(7) . . . . ?
Pt1 O3 C6 C5 -166.3(3) . . . . ?
Pt1 N3 C9 C8 -67.8(5) . . . . ?
Pt1 N3 C11 C10 56.0(5) . . . . ?
Pt1 N4 C7 C1 1.9(7) . . . . ?
O1 N1 C3 C2 -178.9(5) . . . . ?
O1 N1 C3 C4 -1.3(7) . . . . ?
O2 N1 C3 C2 1.2(7) . . . . ?
O2 N1 C3 C4 178.9(5) . . . . ?
N1 C3 C4 C5 -178.6(4) . . . . ?
N2 N4 C7 C1 -178.7(4) . . . . ?
N2 C8 C9 N3 7.1(8) . . . . ?
N2 C10 C11 N3 14.8(7) . . . . ?
N4 N2 C8 C9 62.1(6) . . . . ?
N4 N2 C10 C11 -74.3(6) . . . . ?
C1 C2 C3 N1 177.7(4) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C1 C6 O3 177.6(4) . . . . ?
C2 C1 C6 C5 -2.0(7) . . . . ?
C2 C1 C7 N4 173.6(5) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 O3 -178.5(5) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C6 C1 C2 C3 1.5(7) . . . . ?
C6 C1 C7 N4 -6.2(8) . . . . ?
C7 C1 C2 C3 -178.3(5) . . . . ?
C7 C1 C6 O3 -2.7(8) . . . . ?
C7 C1 C6 C5 177.7(5) . . . . ?
C8 N2 N4 Pt1 -66.6(4) . . . . ?
C8 N2 N4 C7 114.0(5) . . . . ?
C8 N2 C10 C11 43.2(6) . . . . ?
C9 N3 C11 C10 -62.3(6) . . . . ?
C10 N2 N4 Pt1 51.8(5) . . . . ?
C10 N2 N4 C7 -127.6(4) . . . . ?
C10 N2 C8 C9 -54.9(7) . . . . ?
C11 N3 C9 C8 50.4(6) . . . . ?
C12 N3 C9 C8 166.4(5) . . . . ?
C12 N3 C11 C10 -177.3(4) . . . . ?

_olex2_date_sample_data_collection 2021-04-28
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_n03
_database_code_depnum_ccdc_archive 'CCDC 2344820'
loop_
_audit_author_name
_audit_author_address
'Faiz-Ur Rahman'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Cl2 N3 O Pt'
_chemical_formula_sum            'C12 H15 Cl2 N3 O Pt'
_chemical_formula_weight         483.26
_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'

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

_cell_length_a                   10.8638(5)
_cell_length_b                   11.1381(4)
_cell_length_c                   11.8396(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.065(5)
_cell_angle_gamma                90
_cell_volume                     1383.38(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9120
_cell_measurement_theta_min      2.5570
_shelx_estimated_absorpt_T_max   0.486
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    10.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53861
_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    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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    -61.00  53.00   1.00    2.00    --   11.90 -19.00-120.00  114
  2  ω    -60.00  -1.00   1.00    2.00    --   11.90 -57.00-150.00   59
;
_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      0.0375510000
_diffrn_orient_matrix_UB_12      0.0140375000
_diffrn_orient_matrix_UB_13      0.0570740000
_diffrn_orient_matrix_UB_21      0.0525818000
_diffrn_orient_matrix_UB_22      -0.0305113000
_diffrn_orient_matrix_UB_23      -0.0118903000
_diffrn_orient_matrix_UB_31      0.0199032000
_diffrn_orient_matrix_UB_32      0.0540222000
_diffrn_orient_matrix_UB_33      -0.0214326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2180
_reflns_number_total             2429
_reflns_odcompleteness_completeness 99.90
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.042
_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)+(0.0102P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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 0.58303(2) 0.82456(2) 0.67154(2) 0.01244(7) Uani 1 1 d . . . . .
Cl1 Cl 0.30531(13) 0.32230(10) 0.90683(11) 0.0232(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68638(12) 0.79680(10) 0.52463(10) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.5050(3) 0.6644(2) 0.6220(3) 0.0150(7) Uani 1 1 d . . . . .
N1 N 0.5058(4) 0.8354(3) 0.8042(3) 0.0147(9) Uani 1 1 d . . . . .
N2 N 0.5165(4) 0.9437(3) 0.8715(4) 0.0206(10) Uani 1 1 d . . . . .
N3 N 0.6611(4) 0.9915(3) 0.7237(3) 0.0134(9) Uani 1 1 d . . . . .
C1 C 0.4296(4) 0.6291(4) 0.7958(4) 0.0122(10) Uani 1 1 d . . . . .
C2 C 0.3840(4) 0.5430(4) 0.8621(4) 0.0157(11) Uani 1 1 d . . . . .
H2 H 0.368400 0.565280 0.932817 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3627(5) 0.4281(4) 0.8242(4) 0.0157(11) Uani 1 1 d . . . . .
C4 C 0.3833(4) 0.3925(4) 0.7166(4) 0.0153(11) Uani 1 1 d . . . . .
H4 H 0.367005 0.313934 0.690482 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4274(5) 0.4743(4) 0.6511(4) 0.0165(11) Uani 1 1 d . . . . .
H5 H 0.439269 0.450421 0.579356 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4559(4) 0.5945(4) 0.6882(4) 0.0130(10) Uani 1 1 d . . . . .
C7 C 0.4504(4) 0.7481(4) 0.8438(4) 0.0156(11) Uani 1 1 d . . . . .
H7 H 0.421328 0.763884 0.909516 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6506(5) 0.9655(4) 0.9301(4) 0.0218(12) Uani 1 1 d . . . . .
H8A H 0.682106 0.898364 0.981751 0.026 Uiso 1 1 calc R U . . .
H8B H 0.656069 1.036626 0.978407 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7385(5) 0.9826(4) 0.8483(4) 0.0182(11) Uani 1 1 d . . . . .
H9A H 0.788580 1.055073 0.869775 0.022 Uiso 1 1 calc R U . . .
H9B H 0.796739 0.915174 0.856607 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4672(5) 1.0440(4) 0.7903(5) 0.0288(13) Uani 1 1 d . . . . .
H10A H 0.449229 1.111880 0.834900 0.035 Uiso 1 1 calc R U . . .
H10B H 0.387567 1.019600 0.736542 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5602(5) 1.0838(4) 0.7198(4) 0.0246(12) Uani 1 1 d . . . . .
H11A H 0.513417 1.097623 0.639180 0.029 Uiso 1 1 calc R U . . .
H11B H 0.599940 1.158913 0.751275 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7440(5) 1.0395(4) 0.6520(4) 0.0266(13) Uani 1 1 d . . . . .
H12A H 0.814979 0.986403 0.657696 0.040 Uiso 1 1 calc R U . . .
H12B H 0.774674 1.117547 0.680266 0.040 Uiso 1 1 calc R U . . .
H12C H 0.695781 1.045364 0.571814 0.040 Uiso 1 1 calc R U . . .


_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 Cl2 2.3231(10) . ?
Pt1 O1 1.997(3) . ?
Pt1 N1 1.967(3) . ?
Pt1 N3 2.070(4) . ?
Cl1 C3 1.747(4) . ?
O1 C6 1.313(5) . ?
N1 N2 1.434(5) . ?
N1 C7 1.293(5) . ?
N2 C8 1.462(6) . ?
N2 C10 1.481(6) . ?
N3 C9 1.500(6) . ?
N3 C11 1.496(6) . ?
N3 C12 1.487(5) . ?
C1 C2 1.408(6) . ?
C1 C6 1.429(6) . ?
C1 C7 1.437(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(6) . ?
C3 C4 1.407(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.539(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O1 Pt1 Cl2 84.96(8) . . ?
O1 Pt1 N3 179.02(13) . . ?
N1 Pt1 Cl2 174.45(11) . . ?
N1 Pt1 O1 93.01(13) . . ?
N1 Pt1 N3 86.21(14) . . ?
N3 Pt1 Cl2 95.87(9) . . ?
C6 O1 Pt1 124.2(3) . . ?
N2 N1 Pt1 120.4(3) . . ?
C7 N1 Pt1 125.3(3) . . ?
C7 N1 N2 114.2(3) . . ?
N1 N2 C8 109.3(4) . . ?
N1 N2 C10 108.1(4) . . ?
C8 N2 C10 109.3(4) . . ?
C9 N3 Pt1 108.4(3) . . ?
C11 N3 Pt1 111.6(3) . . ?
C11 N3 C9 107.1(3) . . ?
C12 N3 Pt1 114.5(3) . . ?
C12 N3 C9 108.5(4) . . ?
C12 N3 C11 106.5(3) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 C7 116.7(4) . . ?
C6 C1 C7 123.6(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 Cl1 120.5(3) . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 Cl1 118.7(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
O1 C6 C1 125.4(4) . . ?
O1 C6 C5 117.7(4) . . ?
C5 C6 C1 117.0(4) . . ?
N1 C7 C1 126.2(4) . . ?
N1 C7 H7 116.9 . . ?
C1 C7 H7 116.9 . . ?
N2 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
N2 C8 C9 115.3(4) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N3 C9 C8 110.3(4) . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
N2 C10 C11 113.1(4) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N3 C11 C10 111.5(4) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 C6 C1 11.8(6) . . . . ?
Pt1 O1 C6 C5 -167.6(3) . . . . ?
Pt1 N1 N2 C8 -64.0(4) . . . . ?
Pt1 N1 N2 C10 54.9(4) . . . . ?
Pt1 N1 C7 C1 -3.0(7) . . . . ?
Pt1 N3 C9 C8 -69.9(4) . . . . ?
Pt1 N3 C11 C10 54.0(5) . . . . ?
Cl1 C3 C4 C5 179.7(4) . . . . ?
N1 N2 C8 C9 61.1(5) . . . . ?
N1 N2 C10 C11 -76.0(5) . . . . ?
N2 N1 C7 C1 -178.4(4) . . . . ?
N2 C8 C9 N3 8.7(5) . . . . ?
N2 C10 C11 N3 16.2(6) . . . . ?
C1 C2 C3 Cl1 -179.6(4) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C1 C6 O1 -176.1(4) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
C2 C1 C7 N1 171.1(5) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 O1 176.0(4) . . . . ?
C4 C5 C6 C1 -3.4(7) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
C6 C1 C7 N1 -7.1(8) . . . . ?
C7 N1 N2 C8 111.6(4) . . . . ?
C7 N1 N2 C10 -129.5(4) . . . . ?
C7 C1 C2 C3 -179.4(4) . . . . ?
C7 C1 C6 O1 2.1(7) . . . . ?
C7 C1 C6 C5 -178.6(4) . . . . ?
C8 N2 C10 C11 42.9(5) . . . . ?
C9 N3 C11 C10 -64.5(5) . . . . ?
C10 N2 C8 C9 -57.1(5) . . . . ?
C11 N3 C9 C8 50.6(5) . . . . ?
C12 N3 C9 C8 165.3(4) . . . . ?
C12 N3 C11 C10 179.5(4) . . . . ?

_olex2_date_sample_data_collection 2021-04-28
_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 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_n04_2
_database_code_depnum_ccdc_archive 'CCDC 2344819'
loop_
_audit_author_name
_audit_author_address
'Faiz-Ur Rahman'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Cl F N3 O Pt'
_chemical_formula_sum            'C12 H15 Cl F N3 O Pt'
_chemical_formula_weight         466.81
_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'
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'

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

_cell_length_a                   10.2897(5)
_cell_length_b                   10.8250(4)
_cell_length_c                   12.0729(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.743(4)
_cell_angle_gamma                90
_cell_volume                     1311.62(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3396
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0500
_cell_measurement_theta_min      2.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74087
_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    2.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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    -15.00  12.00   1.00    3.00    --  -11.27 -99.00 150.00   27
  2  ω    -91.00  13.00   1.00    3.00    --  -11.27 -19.00 -30.00  104
  3  ω    -63.00  13.00   1.00    3.00    --  -11.27 -38.00-120.00   76
;
_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      -0.0677643000
_diffrn_orient_matrix_UB_12      -0.0044162000
_diffrn_orient_matrix_UB_13      -0.0287686000
_diffrn_orient_matrix_UB_21      0.0198441000
_diffrn_orient_matrix_UB_22      -0.0170406000
_diffrn_orient_matrix_UB_23      -0.0505729000
_diffrn_orient_matrix_UB_31      -0.0006421000
_diffrn_orient_matrix_UB_32      -0.0631699000
_diffrn_orient_matrix_UB_33      0.0155763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2068
_reflns_number_total             2319
_reflns_odcompleteness_completeness 99.93
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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 0.56992(2) 0.18290(2) 0.67953(2) 0.01070(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66260(13) 0.20548(10) 0.52222(10) 0.0211(3) Uani 1 1 d . . . . .
F1 F 0.3089(3) 0.6819(2) 0.9055(2) 0.0272(7) Uani 1 1 d . . . . .
O1 O 0.4852(3) 0.3469(2) 0.6329(3) 0.0140(7) Uani 1 1 d . . . . .
N1 N 0.5019(4) 0.1772(3) 0.8191(3) 0.0133(9) Uani 1 1 d . . . . .
N2 N 0.5217(4) 0.0685(3) 0.8898(3) 0.0121(8) Uani 1 1 d . . . . .
N3 N 0.6587(4) 0.0131(3) 0.7299(3) 0.0128(8) Uani 1 1 d . . . . .
C1 C 0.3716(4) 0.4774(4) 0.8783(4) 0.0155(11) Uani 1 1 d . . . . .
H1 H 0.356284 0.456027 0.948920 0.019 Uiso 1 1 calc R U . . .
C2 C 0.3506(5) 0.5947(4) 0.8391(4) 0.0177(11) Uani 1 1 d . . . . .
C3 C 0.3678(4) 0.6296(4) 0.7330(4) 0.0159(11) Uani 1 1 d . . . . .
H3 H 0.350229 0.710398 0.707963 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4113(4) 0.5439(4) 0.6646(4) 0.0151(10) Uani 1 1 d . . . . .
H4 H 0.422356 0.567205 0.593158 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4392(4) 0.4207(4) 0.7022(4) 0.0124(10) Uani 1 1 d . U . . .
C6 C 0.4174(4) 0.3876(4) 0.8100(4) 0.0116(10) Uani 1 1 d . U . . .
C7 C 0.4446(4) 0.2664(4) 0.8606(4) 0.0147(10) Uani 1 1 d . . . . .
H7 H 0.418557 0.251679 0.928428 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4692(5) -0.0394(4) 0.8199(4) 0.0176(11) Uani 1 1 d . . . . .
H8A H 0.381580 -0.019239 0.774808 0.021 Uiso 1 1 calc R U . . .
H8B H 0.458942 -0.107213 0.869760 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5573(5) -0.0823(4) 0.7402(4) 0.0177(11) Uani 1 1 d . . . . .
H9A H 0.602081 -0.158372 0.768999 0.021 Uiso 1 1 calc R U . . .
H9B H 0.501914 -0.099129 0.665643 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7473(5) 0.0300(4) 0.8443(4) 0.0178(11) Uani 1 1 d . . . . .
H10A H 0.806213 0.099573 0.842405 0.021 Uiso 1 1 calc R U . . .
H10B H 0.801858 -0.043160 0.864225 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6657(4) 0.0531(4) 0.9349(4) 0.0143(10) Uani 1 1 d . . . . .
H11A H 0.679401 -0.015797 0.987621 0.017 Uiso 1 1 calc R U . . .
H11B H 0.699716 0.126689 0.977336 0.017 Uiso 1 1 calc R U . . .
C12 C 0.7397(5) -0.0377(4) 0.6524(4) 0.0226(12) Uani 1 1 d . . . . .
H12A H 0.683664 -0.050571 0.578478 0.034 Uiso 1 1 calc R U . . .
H12B H 0.778528 -0.114865 0.681863 0.034 Uiso 1 1 calc R U . . .
H12C H 0.809140 0.019696 0.646917 0.034 Uiso 1 1 calc R U . . .


_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 2.3184(11) . ?
Pt1 O1 2.003(3) . ?
Pt1 N1 1.963(4) . ?
Pt1 N3 2.083(3) . ?
F1 C2 1.367(5) . ?
O1 C5 1.318(5) . ?
N1 N2 1.442(5) . ?
N1 C7 1.289(5) . ?
N2 C8 1.472(5) . ?
N2 C11 1.471(6) . ?
N3 C9 1.492(5) . ?
N3 C10 1.488(6) . ?
N3 C12 1.489(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.355(6) . ?
C1 C6 1.420(6) . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.448(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.539(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O1 Pt1 Cl1 84.75(9) . . ?
O1 Pt1 N3 179.33(13) . . ?
N1 Pt1 Cl1 174.54(11) . . ?
N1 Pt1 O1 93.06(12) . . ?
N1 Pt1 N3 86.44(14) . . ?
N3 Pt1 Cl1 95.71(10) . . ?
C5 O1 Pt1 123.7(3) . . ?
N2 N1 Pt1 120.2(3) . . ?
C7 N1 Pt1 126.2(3) . . ?
C7 N1 N2 113.5(4) . . ?
N1 N2 C8 108.8(3) . . ?
N1 N2 C11 108.1(3) . . ?
C11 N2 C8 109.5(3) . . ?
C9 N3 Pt1 111.4(3) . . ?
C10 N3 Pt1 107.6(2) . . ?
C10 N3 C9 107.8(3) . . ?
C10 N3 C12 108.3(4) . . ?
C12 N3 Pt1 114.3(3) . . ?
C12 N3 C9 107.2(3) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C6 119.1(4) . . ?
C6 C1 H1 120.5 . . ?
F1 C2 C3 118.3(4) . . ?
C1 C2 F1 119.2(4) . . ?
C1 C2 C3 122.4(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
O1 C5 C4 116.3(4) . . ?
O1 C5 C6 125.6(4) . . ?
C6 C5 C4 118.1(4) . . ?
C1 C6 C7 115.7(4) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 124.2(4) . . ?
N1 C7 C6 125.3(4) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
N2 C8 C9 114.1(4) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N3 C9 C8 111.3(3) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.1(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N2 C11 C10 114.7(4) . . ?
N2 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 C5 C4 165.7(3) . . . . ?
Pt1 O1 C5 C6 -13.4(6) . . . . ?
Pt1 N1 N2 C8 -54.6(4) . . . . ?
Pt1 N1 N2 C11 64.3(4) . . . . ?
Pt1 N1 C7 C6 1.2(7) . . . . ?
Pt1 N3 C9 C8 -54.9(4) . . . . ?
Pt1 N3 C10 C11 69.1(4) . . . . ?
F1 C2 C3 C4 179.3(4) . . . . ?
O1 C5 C6 C1 177.8(4) . . . . ?
O1 C5 C6 C7 0.7(7) . . . . ?
N1 N2 C8 C9 74.6(4) . . . . ?
N1 N2 C11 C10 -63.1(4) . . . . ?
N2 N1 C7 C6 177.3(4) . . . . ?
N2 C8 C9 N3 -14.3(5) . . . . ?
N3 C10 C11 N2 -7.0(5) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C1 C6 C7 N1 -171.0(4) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
C2 C1 C6 C7 176.7(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 O1 -177.4(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C4 C5 C6 C7 -178.4(4) . . . . ?
C5 C6 C7 N1 6.2(7) . . . . ?
C6 C1 C2 F1 -178.8(4) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C7 N1 N2 C8 129.1(4) . . . . ?
C7 N1 N2 C11 -112.0(4) . . . . ?
C8 N2 C11 C10 55.3(4) . . . . ?
C9 N3 C10 C11 -51.1(4) . . . . ?
C10 N3 C9 C8 62.9(5) . . . . ?
C11 N2 C8 C9 -43.4(5) . . . . ?
C12 N3 C9 C8 179.3(4) . . . . ?
C12 N3 C10 C11 -166.8(3) . . . . ?

_olex2_date_sample_data_collection 2021-04-28
_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_n02
_database_code_depnum_ccdc_archive 'CCDC 2344818'
loop_
_audit_author_name
_audit_author_address
'Faiz-Ur Rahman'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Br Cl N3 O Pt'
_chemical_formula_sum            'C12 H15 Br Cl N3 O Pt'
_chemical_formula_weight         527.72
_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'

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

_cell_length_a                   11.0059(6)
_cell_length_b                   11.2147(6)
_cell_length_c                   11.9096(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.554(5)
_cell_angle_gamma                90
_cell_volume                     1416.14(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      2.5270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55827
_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    2.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6286
_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         2.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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     -5.00  22.00   1.00    2.00    --   11.90  38.00 -60.00   27
  2  ω     57.00  85.00   1.00    2.00    --   11.90  38.00 -60.00   28
  3  ω    -20.00  30.00   1.00    2.00    --  -11.27 -99.00 -60.00   50
  4  ω    -24.00  71.00   1.00    2.00    --   11.90  19.00-120.00   95
;
_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      -0.0350771000
_diffrn_orient_matrix_UB_12      -0.0519195000
_diffrn_orient_matrix_UB_13      0.0047528000
_diffrn_orient_matrix_UB_21      0.0478004000
_diffrn_orient_matrix_UB_22      -0.0359497000
_diffrn_orient_matrix_UB_23      -0.0124637000
_diffrn_orient_matrix_UB_31      0.0308731000
_diffrn_orient_matrix_UB_32      -0.0032492000
_diffrn_orient_matrix_UB_33      0.0603976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2189
_reflns_number_total             2502
_reflns_odcompleteness_completeness 99.87
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.027
_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)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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 0.41385(2) 0.17327(2) 0.33158(2) 0.01422(9) Uani 1 1 d . . . . .
Br1 Br 0.68948(6) 0.68116(5) 0.09150(4) 0.02342(16) Uani 1 1 d . . . . .
Cl1 Cl 0.30788(14) 0.20145(13) 0.47429(11) 0.0236(3) Uani 1 1 d . . . . .
O1 O 0.4904(4) 0.3324(3) 0.3821(3) 0.0173(9) Uani 1 1 d . . . . .
N1 N 0.4944(4) 0.1623(4) 0.2033(4) 0.0175(11) Uani 1 1 d . . . . .
N2 N 0.4892(5) 0.0503(4) 0.1394(4) 0.0272(12) Uani 1 1 d . . . . .
N3 N 0.3391(4) 0.0067(4) 0.2786(3) 0.0177(11) Uani 1 1 d . . . . .
C1 C 0.5658(5) 0.3662(5) 0.2104(4) 0.0151(12) Uani 1 1 d . . . . .
C2 C 0.6117(5) 0.4516(5) 0.1446(4) 0.0161(12) Uani 1 1 d . . . . .
H2 H 0.629060 0.429137 0.075369 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6305(5) 0.5659(5) 0.1820(4) 0.0174(13) Uani 1 1 d . . . . .
C4 C 0.6112(5) 0.6018(5) 0.2891(4) 0.0171(12) Uani 1 1 d . . . . .
H4 H 0.627320 0.679956 0.315015 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5682(5) 0.5197(5) 0.3546(4) 0.0151(12) Uani 1 1 d . . . . .
H5 H 0.557405 0.542668 0.426347 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5400(5) 0.4017(5) 0.3167(4) 0.0150(12) Uani 1 1 d . . . . .
C7 C 0.5489(5) 0.2484(5) 0.1647(4) 0.0183(13) Uani 1 1 d . . . . .
H7 H 0.580138 0.232188 0.101128 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5354(6) -0.0448(6) 0.2262(6) 0.0363(17) Uani 1 1 d . . . . .
H8A H 0.610211 -0.016650 0.283392 0.044 Uiso 1 1 calc R U . . .
H8B H 0.559400 -0.113329 0.187278 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4382(6) -0.0838(5) 0.2890(5) 0.0261(15) Uani 1 1 d . . . . .
H9A H 0.400187 -0.158367 0.255996 0.031 Uiso 1 1 calc R U . . .
H9B H 0.479830 -0.097191 0.370707 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2662(5) 0.0140(5) 0.1523(4) 0.0219(13) Uani 1 1 d . . . . .
H10A H 0.209734 0.081956 0.140346 0.026 Uiso 1 1 calc R U . . .
H10B H 0.215834 -0.057537 0.130366 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3588(6) 0.0268(6) 0.0759(4) 0.0267(15) Uani 1 1 d . . . . .
H11A H 0.356179 -0.045986 0.031312 0.032 Uiso 1 1 calc R U . . .
H11B H 0.329635 0.091183 0.020868 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2516(6) -0.0388(6) 0.3457(4) 0.0275(15) Uani 1 1 d . . . . .
H12A H 0.297160 -0.048903 0.425958 0.041 Uiso 1 1 calc R U . . .
H12B H 0.217167 -0.114061 0.313991 0.041 Uiso 1 1 calc R U . . .
H12C H 0.184389 0.017322 0.340063 0.041 Uiso 1 1 calc R U . . .


_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 2.3264(13) . ?
Pt1 O1 1.996(4) . ?
Pt1 N1 1.965(4) . ?
Pt1 N3 2.070(5) . ?
Br1 C3 1.905(5) . ?
O1 C6 1.318(6) . ?
N1 N2 1.461(6) . ?
N1 C7 1.285(7) . ?
N2 C8 1.478(8) . ?
N2 C11 1.456(8) . ?
N3 C9 1.471(7) . ?
N3 C10 1.505(6) . ?
N3 C12 1.496(6) . ?
C1 C2 1.413(8) . ?
C1 C6 1.427(7) . ?
C1 C7 1.422(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(8) . ?
C3 C4 1.407(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.544(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O1 Pt1 Cl1 84.95(10) . . ?
O1 Pt1 N3 178.47(16) . . ?
N1 Pt1 Cl1 174.63(14) . . ?
N1 Pt1 O1 92.77(16) . . ?
N1 Pt1 N3 86.09(17) . . ?
N3 Pt1 Cl1 96.26(12) . . ?
C6 O1 Pt1 123.9(3) . . ?
N2 N1 Pt1 119.7(3) . . ?
C7 N1 Pt1 125.6(4) . . ?
C7 N1 N2 114.6(4) . . ?
N1 N2 C8 107.3(4) . . ?
N1 N2 C11 108.8(4) . . ?
C11 N2 C8 109.8(5) . . ?
C9 N3 Pt1 111.8(3) . . ?
C9 N3 C10 107.8(4) . . ?
C9 N3 C12 106.8(4) . . ?
C10 N3 Pt1 108.5(3) . . ?
C12 N3 Pt1 113.9(3) . . ?
C12 N3 C10 107.8(4) . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 C7 116.6(5) . . ?
C6 C1 C7 124.2(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 Br1 120.1(4) . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 Br1 118.4(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
O1 C6 C1 125.0(5) . . ?
O1 C6 C5 117.1(4) . . ?
C5 C6 C1 117.9(5) . . ?
N1 C7 C1 126.0(5) . . ?
N1 C7 H7 117.0 . . ?
C1 C7 H7 117.0 . . ?
N2 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
N2 C8 C9 113.3(5) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
N3 C9 C8 111.3(5) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
N3 C10 C11 109.6(4) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N2 C11 C10 115.2(4) . . ?
N2 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 C6 C1 -11.2(7) . . . . ?
Pt1 O1 C6 C5 168.2(3) . . . . ?
Pt1 N1 N2 C8 -52.6(5) . . . . ?
Pt1 N1 N2 C11 66.1(5) . . . . ?
Pt1 N1 C7 C1 2.8(8) . . . . ?
Pt1 N3 C9 C8 -53.2(5) . . . . ?
Pt1 N3 C10 C11 71.6(5) . . . . ?
Br1 C3 C4 C5 179.7(4) . . . . ?
N1 N2 C8 C9 77.4(6) . . . . ?
N1 N2 C11 C10 -60.4(6) . . . . ?
N2 N1 C7 C1 179.6(5) . . . . ?
N2 C8 C9 N3 -19.1(7) . . . . ?
N3 C10 C11 N2 -10.4(7) . . . . ?
C1 C2 C3 Br1 -178.9(4) . . . . ?
C1 C2 C3 C4 3.2(8) . . . . ?
C2 C1 C6 O1 175.9(5) . . . . ?
C2 C1 C6 C5 -3.5(7) . . . . ?
C2 C1 C7 N1 -171.0(5) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 O1 -175.0(5) . . . . ?
C4 C5 C6 C1 4.4(8) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C6 C1 C7 N1 9.2(9) . . . . ?
C7 N1 N2 C8 130.4(5) . . . . ?
C7 N1 N2 C11 -110.8(5) . . . . ?
C7 C1 C2 C3 180.0(5) . . . . ?
C7 C1 C6 O1 -4.3(8) . . . . ?
C7 C1 C6 C5 176.3(5) . . . . ?
C8 N2 C11 C10 56.8(6) . . . . ?
C9 N3 C10 C11 -49.7(6) . . . . ?
C10 N3 C9 C8 66.0(6) . . . . ?
C11 N2 C8 C9 -40.7(7) . . . . ?
C12 N3 C9 C8 -178.4(5) . . . . ?
C12 N3 C10 C11 -164.6(5) . . . . ?

_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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.761
