data_4
_audit_creation_date               2021-07-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C19 H14 Cl F3 N2 O Pt'
_chemical_formula_sum              'C19 H14 Cl F3 N2 O Pt'
_chemical_formula_weight           573.86
_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                     9.5576(6)
_cell_length_b                     11.5940(7)
_cell_length_c                     15.7469(10)
_cell_angle_alpha                  90
_cell_angle_beta                   105.381(2)
_cell_angle_gamma                  90
_cell_volume                       1682.43(18)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9921
_cell_measurement_temperature      150.2
_cell_measurement_theta_max        27.54
_cell_measurement_theta_min        2.68
_shelx_estimated_absorpt_T_max     0.675
_shelx_estimated_absorpt_T_min     0.482
_exptl_absorpt_coefficient_mu      8.543
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.5342
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      2.266
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1088
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0828
_diffrn_reflns_av_unetI/netI       0.0427
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              40565
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_reduction_process   narrow--frame
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.553
_diffrn_reflns_theta_min           2.683
_diffrn_ambient_temperature        150.2
_diffrn_ambient_temp_esd                2.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'TRIUMPH curved--crystal'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine--focus tube'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3206
_reflns_number_total               3880
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_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           2.469
_refine_diff_density_min           -2.433
_refine_diff_density_rms           0.227
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.115
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       246
_refine_ls_number_reflns           3880
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0598
_refine_ls_R_factor_gt             0.0436
_refine_ls_restrained_S_all        1.115
_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)+24.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0785
_refine_ls_wR_factor_ref           0.0844
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C13(H13), C3(H3), C16(H16), C6(H6), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_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 0.06214(3) 0.59970(2) 0.42983(2) 0.01679(9) Uani 1 1 d . . . . .
 Cl1 Cl -0.04496(19) 0.52314(16) 0.29094(11) 0.0220(4) Uani 1 1 d . . . . .
 O1 O -0.0842(5) 0.7243(4) 0.3947(3) 0.0226(11) Uani 1 1 d . . . . .
 F3 F 0.6360(5) 0.7056(4) 0.7896(3) 0.0352(12) Uani 1 1 d . . . . .
 N1 N 0.2092(6) 0.4752(5) 0.4662(4) 0.0166(12) Uani 1 1 d . . . . .
 F1 F 0.5986(6) 0.5502(5) 0.8522(3) 0.0416(13) Uani 1 1 d . . . . .
 F2 F 0.7580(5) 0.5549(5) 0.7797(3) 0.0400(13) Uani 1 1 d . . . . .
 N2 N 0.1599(6) 0.6617(5) 0.5490(4) 0.0174(12) Uani 1 1 d . . . . .
 C9 C 0.3097(7) 0.4974(6) 0.5460(5) 0.0166(14) Uani 1 1 d . . . . .
 C10 C 0.2863(7) 0.5976(6) 0.5911(4) 0.0165(13) Uani 1 1 d . . . . .
 C15 C 0.1056(8) 0.7490(6) 0.5840(5) 0.0198(15) Uani 1 1 d . . . . .
 C1 C 0.2204(7) 0.3843(6) 0.4209(4) 0.0183(15) Uani 1 1 d . . . . .
 H1 H 0.148567 0.370770 0.367219 0.022 Uiso 1 1 calc R U . . .
 C11 C 0.3933(8) 0.6284(6) 0.6667(5) 0.0207(16) Uani 1 1 d . . . . .
 H11 H 0.384039 0.697434 0.697268 0.025 Uiso 1 1 calc R U . . .
 C8 C 0.4300(8) 0.4257(6) 0.5769(5) 0.0176(14) Uani 1 1 d . . . . .
 C12 C 0.5135(8) 0.5578(7) 0.6970(5) 0.0192(15) Uani 1 1 d . . . . .
 C7 C 0.4463(8) 0.3235(6) 0.5267(5) 0.0203(15) Uani 1 1 d . . . . .
 C13 C 0.5331(8) 0.4570(6) 0.6547(5) 0.0207(15) Uani 1 1 d . . . . .
 H13 H 0.615326 0.409563 0.678114 0.025 Uiso 1 1 calc R U . . .
 C14 C 0.1543(9) 0.7794(7) 0.6804(5) 0.0297(18) Uani 1 1 d . . . . .
 H14A H 0.176687 0.708587 0.715394 0.044 Uiso 1 1 calc R U . . .
 H14B H 0.076626 0.821364 0.697131 0.044 Uiso 1 1 calc R U . . .
 H14C H 0.241127 0.827967 0.691410 0.044 Uiso 1 1 calc R U . . .
 C2 C 0.3368(8) 0.3033(6) 0.4485(5) 0.0202(15) Uani 1 1 d . . . . .
 C19 C 0.6255(8) 0.5909(7) 0.7788(5) 0.0246(16) Uani 1 1 d . . . . .
 C17 C -0.0911(8) 0.8063(7) 0.4477(5) 0.0249(17) Uani 1 1 d . . . . .
 C3 C 0.3454(8) 0.2052(6) 0.3977(5) 0.0217(15) Uani 1 1 d . . . . .
 H3 H 0.269223 0.189473 0.346410 0.026 Uiso 1 1 calc R U . . .
 C16 C -0.0104(8) 0.8161(6) 0.5345(5) 0.0214(16) Uani 1 1 d . . . . .
 H16 H -0.037768 0.878419 0.565851 0.026 Uiso 1 1 calc R U . . .
 C18 C -0.2064(8) 0.8947(7) 0.4103(5) 0.0254(16) Uani 1 1 d . . . . .
 H18A H -0.192968 0.924562 0.354829 0.038 Uiso 1 1 calc R U . . .
 H18B H -0.199011 0.958232 0.452351 0.038 Uiso 1 1 calc R U . . .
 H18C H -0.302413 0.858818 0.399524 0.038 Uiso 1 1 calc R U . . .
 C6 C 0.5642(8) 0.2484(6) 0.5496(5) 0.0240(16) Uani 1 1 d . . . . .
 H6 H 0.640093 0.262236 0.601327 0.029 Uiso 1 1 calc R U . . .
 C4 C 0.4614(9) 0.1323(7) 0.4208(5) 0.0265(17) Uani 1 1 d . . . . .
 H4 H 0.467619 0.067349 0.385175 0.032 Uiso 1 1 calc R U . . .
 C5 C 0.5715(9) 0.1548(7) 0.4980(6) 0.0264(17) Uani 1 1 d . . . . .
 H5 H 0.652359 0.104170 0.514660 0.032 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 2.3305(18) . ?
 Pt1 O1 1.985(5) . ?
 Pt1 N1 1.990(6) . ?
 Pt1 N2 1.995(6) . ?
 O1 C17 1.278(9) . ?
 F3 C19 1.341(9) . ?
 N1 C9 1.388(9) . ?
 N1 C1 1.293(9) . ?
 F1 C19 1.336(9) . ?
 F2 C19 1.329(9) . ?
 N2 C10 1.423(9) . ?
 N2 C15 1.323(9) . ?
 C9 C10 1.411(10) . ?
 C9 C8 1.397(9) . ?
 C10 C11 1.394(10) . ?
 C15 C14 1.507(10) . ?
 C15 C16 1.409(10) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.433(10) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.388(10) . ?
 C8 C7 1.456(10) . ?
 C8 C13 1.401(10) . ?
 C12 C13 1.382(10) . ?
 C12 C19 1.490(10) . ?
 C7 C2 1.408(10) . ?
 C7 C6 1.394(10) . ?
 C13 H13 0.9500 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C2 C3 1.406(10) . ?
 C17 C16 1.384(11) . ?
 C17 C18 1.506(10) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.365(11) . ?
 C16 H16 0.9500 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.368(11) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.406(12) . ?
 C5 H5 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Pt1 Cl1 85.07(16) . . ?
 O1 Pt1 N1 179.5(2) . . ?
 O1 Pt1 N2 96.9(2) . . ?
 N1 Pt1 Cl1 95.45(18) . . ?
 N1 Pt1 N2 82.6(2) . . ?
 N2 Pt1 Cl1 177.97(18) . . ?
 C17 O1 Pt1 120.9(5) . . ?
 C9 N1 Pt1 113.1(5) . . ?
 C1 N1 Pt1 126.0(5) . . ?
 C1 N1 C9 120.8(6) . . ?
 C10 N2 Pt1 112.2(4) . . ?
 C15 N2 Pt1 122.0(5) . . ?
 C15 N2 C10 125.7(6) . . ?
 N1 C9 C10 116.4(6) . . ?
 N1 C9 C8 120.8(6) . . ?
 C8 C9 C10 122.7(6) . . ?
 C9 C10 N2 115.1(6) . . ?
 C11 C10 N2 127.2(7) . . ?
 C11 C10 C9 117.5(6) . . ?
 N2 C15 C14 123.3(7) . . ?
 N2 C15 C16 122.0(7) . . ?
 C16 C15 C14 114.6(6) . . ?
 N1 C1 H1 118.7 . . ?
 N1 C1 C2 122.5(6) . . ?
 C2 C1 H1 118.7 . . ?
 C10 C11 H11 120.2 . . ?
 C12 C11 C10 119.7(7) . . ?
 C12 C11 H11 120.2 . . ?
 C9 C8 C7 119.5(7) . . ?
 C9 C8 C13 118.3(7) . . ?
 C13 C8 C7 122.3(6) . . ?
 C11 C12 C19 119.0(7) . . ?
 C13 C12 C11 122.6(7) . . ?
 C13 C12 C19 118.4(7) . . ?
 C2 C7 C8 116.6(6) . . ?
 C6 C7 C8 124.4(7) . . ?
 C6 C7 C2 119.0(7) . . ?
 C8 C13 H13 120.4 . . ?
 C12 C13 C8 119.1(7) . . ?
 C12 C13 H13 120.4 . . ?
 C15 C14 H14A 109.5 . . ?
 C15 C14 H14B 109.5 . . ?
 C15 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C7 C2 C1 119.6(7) . . ?
 C3 C2 C1 121.0(7) . . ?
 C3 C2 C7 119.4(7) . . ?
 F3 C19 C12 112.2(6) . . ?
 F1 C19 F3 105.3(6) . . ?
 F1 C19 C12 113.5(7) . . ?
 F2 C19 F3 105.7(6) . . ?
 F2 C19 F1 106.4(6) . . ?
 F2 C19 C12 113.1(6) . . ?
 O1 C17 C16 126.5(7) . . ?
 O1 C17 C18 114.2(7) . . ?
 C16 C17 C18 119.2(7) . . ?
 C2 C3 H3 119.5 . . ?
 C4 C3 C2 121.0(7) . . ?
 C4 C3 H3 119.5 . . ?
 C15 C16 H16 114.7 . . ?
 C17 C16 C15 130.7(7) . . ?
 C17 C16 H16 114.7 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C7 C6 H6 119.8 . . ?
 C5 C6 C7 120.5(7) . . ?
 C5 C6 H6 119.8 . . ?
 C3 C4 H4 120.5 . . ?
 C3 C4 C5 119.0(7) . . ?
 C5 C4 H4 120.5 . . ?
 C6 C5 C4 121.1(7) . . ?
 C6 C5 H5 119.5 . . ?
 C4 C5 H5 119.5 . . ?

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 C17 C16 -4.8(10) . . . . ?
 Pt1 O1 C17 C18 179.1(5) . . . . ?
 Pt1 N1 C9 C10 4.6(7) . . . . ?
 Pt1 N1 C9 C8 -172.8(5) . . . . ?
 Pt1 N1 C1 C2 174.7(5) . . . . ?
 Pt1 N2 C10 C9 -6.4(7) . . . . ?
 Pt1 N2 C10 C11 167.7(6) . . . . ?
 Pt1 N2 C15 C14 164.6(6) . . . . ?
 Pt1 N2 C15 C16 -10.9(9) . . . . ?
 O1 C17 C16 C15 6.7(14) . . . . ?
 N1 C9 C10 N2 1.2(9) . . . . ?
 N1 C9 C10 C11 -173.5(6) . . . . ?
 N1 C9 C8 C7 -3.0(10) . . . . ?
 N1 C9 C8 C13 175.5(6) . . . . ?
 N1 C1 C2 C7 -1.7(11) . . . . ?
 N1 C1 C2 C3 179.9(7) . . . . ?
 N2 C10 C11 C12 -177.2(7) . . . . ?
 N2 C15 C16 C17 2.5(13) . . . . ?
 C9 N1 C1 C2 -1.4(10) . . . . ?
 C9 C10 C11 C12 -3.2(10) . . . . ?
 C9 C8 C7 C2 -0.1(10) . . . . ?
 C9 C8 C7 C6 177.6(7) . . . . ?
 C9 C8 C13 C12 -1.1(10) . . . . ?
 C10 N2 C15 C14 -11.8(11) . . . . ?
 C10 N2 C15 C16 172.7(7) . . . . ?
 C10 C9 C8 C7 179.8(6) . . . . ?
 C10 C9 C8 C13 -1.7(10) . . . . ?
 C10 C11 C12 C13 0.5(11) . . . . ?
 C10 C11 C12 C19 -178.9(7) . . . . ?
 C15 N2 C10 C9 170.4(6) . . . . ?
 C15 N2 C10 C11 -15.5(11) . . . . ?
 C1 N1 C9 C10 -178.8(6) . . . . ?
 C1 N1 C9 C8 3.8(10) . . . . ?
 C1 C2 C3 C4 175.4(7) . . . . ?
 C11 C12 C13 C8 1.7(11) . . . . ?
 C11 C12 C19 F3 -30.6(10) . . . . ?
 C11 C12 C19 F1 88.6(9) . . . . ?
 C11 C12 C19 F2 -150.1(7) . . . . ?
 C8 C9 C10 N2 178.5(6) . . . . ?
 C8 C9 C10 C11 3.9(10) . . . . ?
 C8 C7 C2 C1 2.3(10) . . . . ?
 C8 C7 C2 C3 -179.2(6) . . . . ?
 C8 C7 C6 C5 -179.3(7) . . . . ?
 C7 C8 C13 C12 177.3(6) . . . . ?
 C7 C2 C3 C4 -3.0(11) . . . . ?
 C7 C6 C5 C4 0.3(12) . . . . ?
 C13 C8 C7 C2 -178.5(7) . . . . ?
 C13 C8 C7 C6 -0.8(11) . . . . ?
 C13 C12 C19 F3 150.0(7) . . . . ?
 C13 C12 C19 F1 -90.8(8) . . . . ?
 C13 C12 C19 F2 30.5(10) . . . . ?
 C14 C15 C16 C17 -173.3(8) . . . . ?
 C2 C7 C6 C5 -1.7(11) . . . . ?
 C2 C3 C4 C5 1.7(11) . . . . ?
 C19 C12 C13 C8 -178.9(7) . . . . ?
 C3 C4 C5 C6 -0.3(12) . . . . ?
 C18 C17 C16 C15 -177.3(7) . . . . ?
 C6 C7 C2 C1 -175.5(7) . . . . ?
 C6 C7 C2 C3 2.9(10) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
