data_sa5362
_audit_creation_date               2018-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_audit_update_record
;
????
;
_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           'C27 H19 F2 N O2 Pt'
_chemical_formula_sum              'C27 H19 F2 N O2 Pt'
_chemical_formula_weight           622.52
_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'
 '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                     14.468(3)
_cell_length_b                     7.3753(15)
_cell_length_c                     20.436(4)
_cell_angle_alpha                  90
_cell_angle_beta                   101.48(3)
_cell_angle_gamma                  90
_cell_volume                       2137.0(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5572
_cell_measurement_temperature      173(2)
_cell_measurement_theta_max        27.4845
_cell_measurement_theta_min        1.5861
_shelx_estimated_absorpt_T_max     0.826
_shelx_estimated_absorpt_T_min     0.268
_exptl_absorpt_coefficient_mu      6.609
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.4897
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details    
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'yellow'
_exptl_crystal_density_diffrn      1.935
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'Plate'
_exptl_crystal_F_000               1200
_exptl_crystal_size_max            0.27
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0747
_diffrn_reflns_av_unetI/netI       0.0720
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              14853
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.487
_diffrn_reflns_theta_min           2.943
_diffrn_ambient_temperature        173.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device_type    'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_radiation_monochromator   'Graphite Monochromator'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Sealed Tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4348
_reflns_number_total               4877
_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         'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction         'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           2.083
_refine_diff_density_min           -2.283
_refine_diff_density_rms           0.248
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.132
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       299
_refine_ls_number_reflns           4877
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0729
_refine_ls_R_factor_gt             0.0627
_refine_ls_restrained_S_all        1.132
_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)+(0.0085P)²+24.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1133
_refine_ls_wR_factor_ref           0.1186
_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), C3(H3), C4(H4), C9(H9), C11(H11), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pt1 Pt 0.49701(2) 0.73030(4) 0.55863(2) 0.02699(11) Uani 1 1 d . . . . .
 F1 F 0.7699(4) 0.9746(8) 0.7553(3) 0.0498(15) Uani 1 1 d . . . . .
 F2 F 0.8084(4) 1.0595(8) 0.5343(3) 0.0466(14) Uani 1 1 d . . . . .
 O1 O 0.4617(4) 0.6847(8) 0.6469(3) 0.0307(13) Uani 1 1 d . . . . .
 O2 O 0.3681(4) 0.6273(8) 0.5086(3) 0.0314(13) Uani 1 1 d . . . . .
 N1 N 0.5429(5) 0.7864(9) 0.4758(3) 0.0283(15) Uani 1 1 d . . . . .
 C1 C 0.4953(6) 0.7489(11) 0.4145(4) 0.0310(19) Uani 1 1 d . . . . .
 H1 H 0.436611 0.687796 0.410276 0.037 Uiso 1 1 calc R . . . .
 C2 C 0.5260(7) 0.7934(13) 0.3568(5) 0.037(2) Uani 1 1 d . . . . .
 C3 C 0.6117(7) 0.8848(12) 0.3643(4) 0.035(2) Uani 1 1 d . . . . .
 H3 H 0.635574 0.919486 0.326057 0.042 Uiso 1 1 calc R . . . .
 C4 C 0.6618(7) 0.9246(12) 0.4273(4) 0.0321(19) Uani 1 1 d . . . . .
 H4 H 0.720660 0.985662 0.432413 0.039 Uiso 1 1 calc R . . . .
 C5 C 0.6271(6) 0.8763(11) 0.4834(4) 0.0287(18) Uani 1 1 d . . . . .
 C6 C 0.4672(7) 0.7472(13) 0.2906(5) 0.040(2) Uani 1 1 d . . . . .
 H6A H 0.454214 0.616737 0.288571 0.061 Uiso 1 1 calc GR . . . .
 H6B H 0.501137 0.780293 0.255326 0.061 Uiso 1 1 calc GR . . . .
 H6C H 0.407631 0.814282 0.284264 0.061 Uiso 1 1 calc GR . . . .
 C7 C 0.6714(6) 0.9083(11) 0.5532(4) 0.0317(19) Uani 1 1 d . . . . .
 C8 C 0.7559(7) 0.9937(12) 0.5778(5) 0.039(2) Uani 1 1 d . . . . .
 C9 C 0.7909(7) 1.0199(13) 0.6449(5) 0.043(2) Uani 1 1 d . . . . .
 H9 H 0.848770 1.081356 0.660482 0.052 Uiso 1 1 calc R . . . .
 C10 C 0.7379(7) 0.9528(13) 0.6882(5) 0.037(2) Uani 1 1 d . . . . .
 C11 C 0.6541(6) 0.8619(12) 0.6676(4) 0.0328(19) Uani 1 1 d . . . . .
 H11 H 0.620762 0.816060 0.699700 0.039 Uiso 1 1 calc R . . . .
 C12 C 0.6178(6) 0.8370(11) 0.5991(5) 0.0323(19) Uani 1 1 d . . . . .
 C13 C 0.3817(6) 0.6202(11) 0.6556(5) 0.032(2) Uani 1 1 d . . . . .
 C14 C 0.3065(6) 0.5715(11) 0.6057(4) 0.0295(18) Uani 1 1 d . . . . .
 H14 H 0.250744 0.534941 0.620035 0.035 Uiso 1 1 calc R . . . .
 C15 C 0.3023(6) 0.5692(11) 0.5362(4) 0.0277(18) Uani 1 1 d . . . . .
 C16 C 0.2178(6) 0.4980(11) 0.4898(4) 0.0274(18) Uani 1 1 d . . . . .
 C17 C 0.2139(7) 0.5119(12) 0.4211(4) 0.037(2) Uani 1 1 d . . . . .
 H17 H 0.263901 0.569221 0.405156 0.044 Uiso 1 1 calc R . . . .
 C18 C 0.1373(7) 0.4424(14) 0.3758(5) 0.043(2) Uani 1 1 d . . . . .
 H18 H 0.135332 0.452718 0.329218 0.052 Uiso 1 1 calc R . . . .
 C19 C 0.0643(7) 0.3585(14) 0.3983(5) 0.045(2) Uani 1 1 d . . . . .
 H19 H 0.011620 0.313229 0.367269 0.054 Uiso 1 1 calc R . . . .
 C20 C 0.0677(7) 0.3408(14) 0.4649(5) 0.050(3) Uani 1 1 d . . . . .
 H20 H 0.018014 0.280958 0.480403 0.059 Uiso 1 1 calc R . . . .
 C21 C 0.1438(7) 0.4103(14) 0.5103(5) 0.043(2) Uani 1 1 d . . . . .
 H21 H 0.145135 0.397373 0.556724 0.052 Uiso 1 1 calc R . . . .
 C22 C 0.3776(6) 0.5993(12) 0.7276(4) 0.0296(18) Uani 1 1 d . . . . .
 C23 C 0.4361(6) 0.7055(13) 0.7755(5) 0.037(2) Uani 1 1 d . . . . .
 H23 H 0.474381 0.796015 0.761116 0.045 Uiso 1 1 calc R . . . .
 C24 C 0.4396(7) 0.6829(14) 0.8420(5) 0.042(2) Uani 1 1 d . . . . .
 H24 H 0.479610 0.757891 0.873265 0.050 Uiso 1 1 calc R . . . .
 C25 C 0.3851(7) 0.5505(14) 0.8643(5) 0.043(2) Uani 1 1 d . . . . .
 H25 H 0.388358 0.532143 0.910739 0.052 Uiso 1 1 calc R . . . .
 C26 C 0.3252(7) 0.4446(13) 0.8172(5) 0.040(2) Uani 1 1 d . . . . .
 H26 H 0.286788 0.354905 0.831861 0.047 Uiso 1 1 calc R . . . .
 C27 C 0.3209(6) 0.4686(12) 0.7494(4) 0.033(2) Uani 1 1 d . . . . .
 H27 H 0.279618 0.396341 0.717945 0.040 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pt1 O1 1.999(6) . ?
 Pt1 O2 2.084(6) . ?
 Pt1 N1 1.981(7) . ?
 Pt1 C12 1.946(9) . ?
 F1 C10 1.367(10) . ?
 F2 C8 1.368(11) . ?
 O1 C13 1.295(11) . ?
 O2 C15 1.273(10) . ?
 N1 C1 1.332(11) . ?
 N1 C5 1.369(11) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.379(12) . ?
 C2 C3 1.393(13) . ?
 C2 C6 1.488(13) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.379(12) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.386(12) . ?
 C5 C7 1.461(12) . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 C8 1.377(13) . ?
 C7 C12 1.432(12) . ?
 C8 C9 1.379(14) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.372(14) . ?
 C10 C11 1.376(13) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.406(12) . ?
 C13 C14 1.382(12) . ?
 C13 C22 1.493(12) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.410(12) . ?
 C15 C16 1.486(11) . ?
 C16 C17 1.397(12) . ?
 C16 C21 1.385(13) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.392(13) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.380(14) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.357(14) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.389(13) . ?
 C21 H21 0.9500 . ?
 C22 C23 1.398(12) . ?
 C22 C27 1.395(12) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.360(12) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.389(14) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.399(13) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.385(12) . ?
 C27 H27 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 O2 90.9(2) . . ?
 N1 Pt1 O1 174.7(3) . . ?
 N1 Pt1 O2 94.4(3) . . ?
 C12 Pt1 O1 93.1(3) . . ?
 C12 Pt1 O2 175.6(3) . . ?
 C12 Pt1 N1 81.6(3) . . ?
 C13 O1 Pt1 125.5(6) . . ?
 C15 O2 Pt1 125.5(5) . . ?
 C1 N1 Pt1 124.2(6) . . ?
 C1 N1 C5 119.3(8) . . ?
 C5 N1 Pt1 116.5(6) . . ?
 N1 C1 H1 118.0 . . ?
 N1 C1 C2 124.0(9) . . ?
 C2 C1 H1 118.0 . . ?
 C1 C2 C3 116.9(9) . . ?
 C1 C2 C6 120.0(9) . . ?
 C3 C2 C6 123.0(8) . . ?
 C2 C3 H3 120.1 . . ?
 C4 C3 C2 119.8(8) . . ?
 C4 C3 H3 120.1 . . ?
 C3 C4 H4 119.7 . . ?
 C3 C4 C5 120.5(9) . . ?
 C5 C4 H4 119.7 . . ?
 N1 C5 C4 119.4(8) . . ?
 N1 C5 C7 113.4(8) . . ?
 C4 C5 C7 127.1(8) . . ?
 C2 C6 H6A 109.5 . . ?
 C2 C6 H6B 109.5 . . ?
 C2 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C8 C7 C5 128.0(9) . . ?
 C8 C7 C12 119.0(9) . . ?
 C12 C7 C5 113.0(8) . . ?
 F2 C8 C7 119.5(9) . . ?
 F2 C8 C9 117.1(9) . . ?
 C7 C8 C9 123.4(10) . . ?
 C8 C9 H9 121.7 . . ?
 C10 C9 C8 116.7(10) . . ?
 C10 C9 H9 121.7 . . ?
 F1 C10 C9 118.8(9) . . ?
 F1 C10 C11 117.8(9) . . ?
 C9 C10 C11 123.4(9) . . ?
 C10 C11 H11 120.0 . . ?
 C10 C11 C12 119.9(9) . . ?
 C12 C11 H11 120.0 . . ?
 C7 C12 Pt1 115.3(7) . . ?
 C11 C12 Pt1 127.0(7) . . ?
 C11 C12 C7 117.5(8) . . ?
 O1 C13 C14 126.0(8) . . ?
 O1 C13 C22 112.6(8) . . ?
 C14 C13 C22 121.4(8) . . ?
 C13 C14 H14 116.0 . . ?
 C13 C14 C15 128.0(8) . . ?
 C15 C14 H14 116.0 . . ?
 O2 C15 C14 123.8(8) . . ?
 O2 C15 C16 115.4(8) . . ?
 C14 C15 C16 120.8(8) . . ?
 C17 C16 C15 118.6(8) . . ?
 C21 C16 C15 124.0(8) . . ?
 C21 C16 C17 117.4(8) . . ?
 C16 C17 H17 119.7 . . ?
 C18 C17 C16 120.6(9) . . ?
 C18 C17 H17 119.7 . . ?
 C17 C18 H18 119.9 . . ?
 C19 C18 C17 120.3(9) . . ?
 C19 C18 H18 119.9 . . ?
 C18 C19 H19 120.0 . . ?
 C20 C19 C18 120.0(9) . . ?
 C20 C19 H19 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 120.0(9) . . ?
 C21 C20 H20 120.0 . . ?
 C16 C21 C20 121.8(9) . . ?
 C16 C21 H21 119.1 . . ?
 C20 C21 H21 119.1 . . ?
 C23 C22 C13 119.7(8) . . ?
 C27 C22 C13 121.8(8) . . ?
 C27 C22 C23 118.4(8) . . ?
 C22 C23 H23 119.1 . . ?
 C24 C23 C22 121.8(9) . . ?
 C24 C23 H23 119.1 . . ?
 C23 C24 H24 119.9 . . ?
 C23 C24 C25 120.3(9) . . ?
 C25 C24 H24 119.9 . . ?
 C24 C25 H25 120.6 . . ?
 C24 C25 C26 118.7(9) . . ?
 C26 C25 H25 120.6 . . ?
 C25 C26 H26 119.5 . . ?
 C27 C26 C25 121.0(9) . . ?
 C27 C26 H26 119.5 . . ?
 C22 C27 H27 120.1 . . ?
 C26 C27 C22 119.7(9) . . ?
 C26 C27 H27 120.1 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
