# Supplementary Information (SI) for Chemical Science.
# 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_Pd-dFppy_240K
_database_code_depnum_ccdc_archive 'CCDC 2357833'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C H N F O'
_chemical_oxdiff_usercomment     150K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6838(4)
_cell_length_b                   10.2976(2)
_cell_length_c                   6.7242(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.821(2)
_cell_angle_gamma                90
_cell_volume                     1358.15(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13828
_cell_measurement_temperature    240
_cell_measurement_theta_max      76.5110
_cell_measurement_theta_min      4.2470
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    14.017
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 4 0.1217
4 6 0 0.0313
-10 4 0 0.0457
-7 -6 0 0.0337
8 -5 0 0.0205
4 0 -4 0.0893
13 0 -1 0.0019
-13 1 0 0.0484
-12 1 0 0.0363

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3614 -0.4601 4.2747 -0.1789 -0.1867 0.9660
3.5545 6.4162 0.0923 -0.6662 -0.7022 -0.2512
-10.0765 4.0574 -0.0974 0.4554 -0.8383 -0.2997
-6.9797 -5.6021 0.3219 0.8455 0.4585 0.2735
8.2229 -5.0540 0.2461 -0.2641 0.8936 0.3630
3.8525 -0.3685 -4.2507 -0.1377 0.4613 -0.8765
12.7172 -0.4801 -0.6504 -0.8525 0.5226 -0.0090
-12.5676 0.8855 -0.1678 0.8374 -0.5136 -0.1873
-12.4934 1.3879 0.2756 0.7882 -0.6048 -0.1136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            24978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         4.509
_diffrn_ambient_temperature      240
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  62.00   0.20    0.33    --   45.62  77.00 -90.00  200
  2  ω     69.00 114.00   0.20    0.33    --   45.62  77.00 -90.00  225
  3  ω     94.00 119.00   0.20    0.33    --   45.62  57.00-150.00  125
  4  ω     95.00 151.00   0.20    0.33    --  107.31  45.00-180.00  280
  5  ω    138.00 177.00   0.20    0.33    --  107.31  45.00-120.00  195
  6  ω    151.00 176.00   0.20    0.33    --  107.31  45.00 -60.00  125
  7  ω    132.00 164.00   0.20    0.33    --  107.31  77.00 -60.00  160
  8  ω    143.00 176.00   0.20    0.33    --  107.31  77.00   0.00  165
  9  ω    137.00 162.00   0.20    0.33    --  107.31 125.00 -30.00  125
 10  ω    121.00 147.00   0.20    0.33    --  107.31 121.00  16.00  130
 11  ω    148.00 173.00   0.20    0.33    --  107.31 125.00  90.00  125
 12  ω    108.00 175.00   0.20    0.33    --  107.31 125.00 120.00  335
 13  ω     94.00 119.00   0.20    0.33    --   45.62  57.00 150.00  125
 14  ω     87.00 115.00   0.20    0.33    --   45.62  37.00 120.00  140
 15  ω     82.00 107.00   0.20    0.33    --   45.62 121.00  16.00  125
 16  ω     87.00 119.00   0.20    0.33    --  107.31 121.00  16.00  160
 17  ω     81.00 114.00   0.20    0.33    --  107.31 125.00 -30.00  165
 18  ω     87.00 123.00   0.20    0.33    --  107.31  77.00 -60.00  180
 19  ω     93.00 177.00   0.20    0.33    --  107.31  45.00 -90.00  420
 20  ω     95.00 133.00   0.20    0.33    --  107.31  45.00-120.00  190
 21  ω     92.00 177.00   0.20    0.33    --  107.31  77.00-180.00  425
 22  ω     94.00 119.00   0.20    0.33    --  107.31  45.00 -60.00  125
 23  ω     94.00 169.00   0.20    0.33    --  107.31  61.00 -30.00  375
 24  ω     99.00 150.00   0.20    0.33    --  107.31  30.00 120.00  255
 25  ω     93.00 151.00   0.20    0.33    --  107.31  30.00 150.00  290
 26  ω     84.00 124.00   0.20    0.33    --  107.31 -61.00  60.00  200
 27  ω     82.00 107.00   0.20    0.33    --  107.31 -94.00  90.00  125
 28  ω    110.00 135.00   0.20    0.33    --  107.31-151.00 133.00  125
 29  ω     54.00 108.00   0.20    0.33    --   45.62-151.00 133.00  270
 30  ω     55.00  80.00   0.20    0.33    --  107.31 -61.00  60.00  125
 31  ω     42.00  75.00   0.20    0.33    --  107.31 -45.00 150.00  165
 32  ω     35.00 102.00   0.20    0.33    --  107.31 -94.00  60.00  335
 33  ω     35.00  78.00   0.20    0.33    --   45.62-121.00 -66.00  215
 34  ω     79.00 105.00   0.20    0.33    --  107.31-121.00 -66.00  130
 35  ω     64.00  90.00   0.20    0.33    --  107.31 -94.00 -90.00  130
 36  ω     34.00  62.00   0.20    0.33    --  107.31 -30.00-120.00  140
 37  ω     38.00  64.00   0.20    0.33    --  107.31 -30.00-150.00  130
 38  ω     38.00  72.00   0.20    0.33    --  107.31 -45.00 -90.00  170
 39  ω     32.00  90.00   0.20    0.33    --   45.62  57.00-150.00  290
 40  ω     23.00  80.00   0.20    0.33    --   45.62  77.00 -30.00  285
 41  ω     32.00  61.00   0.20    0.33    --   45.62  57.00  60.00  145
 42  ω     31.00  83.00   0.20    0.33    --   45.62  37.00 120.00  260
 43  ω     51.00  88.00   0.20    0.33    --   45.62  19.00  60.00  185
 44  ω     30.00  69.00   0.20    0.33    --   45.62  57.00 150.00  195
 45  ω     62.00  87.00   0.20    0.33    --   45.62 151.00 176.00  125
 46  ω     84.00 112.00   0.20    0.33    --  107.31 151.00 176.00  140
 47  ω     86.00 112.00   0.20    0.33    --  107.31  77.00   0.00  130
 48  ω     35.00  75.00   0.20    0.33    --  107.31 -45.00  60.00  200
 49  ω    -50.00 -25.00   0.20    0.33    --  -45.62 121.00  16.00  125
 50  ω    -60.00 -29.00   0.20    0.33    --  -45.62 -57.00 -90.00  155
 51  ω    -85.00 -60.00   0.20    0.33    --  -84.50 -79.00-146.17  125
 52  ω    -87.00 -59.00   0.20    0.33    --  -84.50 -83.00-176.55  140
 53  ω    -93.00 -68.00   0.20    0.33    --  -84.50 -54.00-139.72  125
 54  ω    -87.00 -62.00   0.20    0.33    --  -84.50 -77.00 -90.00  125
 55  ω    -87.00 -61.00   0.20    0.33    --  -84.50 -77.00 -30.00  130
 56  ω    -88.00 -60.00   0.20    0.33    --  -84.50 -81.00   1.31  140
 57  ω    -86.00 -61.00   0.20    0.33    --  -84.50 -77.00  60.00  125
 58  ω    -92.00 -65.00   0.20    0.33    --  -84.50 -77.00  30.00  135
 59  ω    -88.00 -63.00   0.20    0.33    --  -84.50 -72.00 -21.92  125
 60  ω    -93.00 -67.00   0.20    0.33    --  -84.50 -61.00  30.00  130
 61  ω    -87.00 -61.00   0.20    0.33    --  -84.50 -77.00  90.00  130
 62  ω    -85.00 -58.00   0.20    0.33    --  -84.50 -83.00 150.56  135
 63  ω    -87.00 -62.00   0.20    0.33    --  -84.50 -73.00 101.57  125
 64  ω    -91.00 -66.00   0.20    0.33    --  -84.50 -67.00 104.31  125
 65  ω    -93.00 -68.00   0.20    0.33    --  -84.50 -61.00  60.00  125
 66  ω    -86.00 -23.00   0.20    0.33    --  -45.62 -77.00  60.00  315
 67  ω    -68.00 -29.00   0.20    0.33    --  -45.62 -57.00  60.00  195
 68  ω    -91.00 -65.00   0.20    0.33    --  -45.62-151.00 133.00  130
 69  ω   -115.00 -90.00   0.20    0.33    --  -45.62 -77.00  60.00  125
 70  ω   -131.00-105.00   0.20    0.33    --  -84.50 -77.00  60.00  130
 71  ω   -121.00 -65.00   0.20    0.33    --  -84.50-151.00 133.00  280
 72  ω    -91.00 -66.00   0.20    0.33    --  -84.50 -64.00 173.69  125
 73  ω    -65.00 -16.00   0.20    0.33    --  -84.50  30.00  60.00  245
 74  ω    -78.00 -52.00   0.20    0.33    --  -84.50 121.00  16.00  130
 75  ω   -103.00 -78.00   0.20    0.33    --  -84.50 151.00 176.00  125
 76  ω   -121.00 -52.00   0.20    0.33    --  -45.62 -19.00 -30.00  345
 77  ω    -98.00 -62.00   0.20    0.33    --  -84.50 -77.00 -60.00  180
 78  ω    -98.00 -73.00   0.20    0.33    --  -84.50 -61.00 -60.00  125
 79  ω   -127.00-102.00   0.20    0.33    --  -84.50-121.00 -66.00  125
 80  ω    -99.00 -68.00   0.20    0.33    --  -84.50 -61.00-150.00  155
 81  ω   -114.00 -89.00   0.20    0.33    --  -45.62 -57.00 -90.00  125
 82  ω   -154.00-128.00   0.20    0.33    --  -84.50 -77.00  30.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0708032000
_diffrn_orient_matrix_UB_12      -0.0642229000
_diffrn_orient_matrix_UB_13      -0.0262099000
_diffrn_orient_matrix_UB_21      0.0328451000
_diffrn_orient_matrix_UB_22      -0.1266666000
_diffrn_orient_matrix_UB_23      -0.0677716000
_diffrn_orient_matrix_UB_31      0.0086728000
_diffrn_orient_matrix_UB_32      -0.0470988000
_diffrn_orient_matrix_UB_33      0.2181467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2391
_reflns_number_total             2477
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+34.3853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C11A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim F1A \\sim F2A \\sim C6
\\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim F1 \\sim F2: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C11A, C1, C2, C3, C4, C5, F1A, F2A, C6, C11, C10, C9, C8, C7, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1B)=Sof(H7)=Sof(H9)=Sof(H10A)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1A)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10A)
;
_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
Pd1 Pd 0.70353(4) 0.24631(8) 0.30088(12) 0.0331(3) Uani 1 1 d . . . . .
N2 N 0.5560(7) 0.3789(11) 0.2634(19) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.6395(7) -0.0354(11) 0.284(2) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.7200(8) 0.5376(13) 0.303(2) 0.056(3) Uani 1 1 d . U . . .
H1A H 0.672140 0.540317 0.290180 0.067 Uiso 0.777(13) 1 calc R U P A 1
H1B H 0.672140 0.540317 0.290180 0.067 Uiso 0.223(13) 1 calc R U P A 2
C2 C 0.7581(10) 0.6549(17) 0.311(3) 0.080(4) Uani 1 1 d . U . . .
H2 H 0.735913 0.735806 0.301944 0.096 Uiso 0.777(13) 1 calc R U P A 1
C3 C 0.8303(10) 0.6474(19) 0.334(3) 0.094(5) Uani 1 1 d . U . . .
H3 H 0.856334 0.724041 0.342956 0.113 Uiso 1 1 calc R U . . .
C4 C 0.8632(9) 0.5258(18) 0.342(3) 0.079(4) Uani 1 1 d . U . . .
H4 H 0.911025 0.519829 0.353175 0.095 Uiso 0.777(13) 1 calc R U P A 1
C5 C 0.8238(7) 0.4175(14) 0.3324(19) 0.050(3) Uani 1 1 d . U . . .
C6 C 0.8499(6) 0.2799(14) 0.3366(18) 0.050(3) Uani 1 1 d . U . . .
C7 C 0.9173(6) 0.2511(15) 0.352(2) 0.053(3) Uani 1 1 d . U . . .
H7 H 0.948058 0.321060 0.358345 0.063 Uiso 0.223(13) 1 calc R U P A 2
C8 C 0.9441(8) 0.1299(16) 0.360(2) 0.062(3) Uani 1 1 d . U . . .
H8 H 0.991087 0.112320 0.374411 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8911(8) 0.0291(16) 0.344(3) 0.068(4) Uani 1 1 d . U . . .
H9 H 0.904847 -0.058344 0.345868 0.082 Uiso 0.223(13) 1 calc R U P A 2
C10 C 0.8234(6) 0.0560(14) 0.328(2) 0.051(3) Uani 1 1 d . U . . .
H10 H 0.791610 -0.012323 0.319279 0.061 Uiso 0.777(13) 1 calc R U P A 1
H10A H 0.791610 -0.012323 0.319279 0.061 Uiso 0.223(13) 1 calc R U P A 2
C12 C 0.6103(7) 0.3269(14) 0.275(2) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.6645(7) 0.0677(13) 0.290(2) 0.053(3) Uani 1 1 d . . . . .
F1 F 0.9143(6) -0.0898(11) 0.350(2) 0.083(4) Uani 0.777(13) 1 d . U P A 1
F2 F 0.9652(5) 0.3517(12) 0.3637(18) 0.074(3) Uani 0.777(13) 1 d . U P A 1
N1 N 0.7527(5) 0.4218(11) 0.3133(16) 0.048(2) Uani 0.777(13) 1 d . . P A 1
C11 C 0.8013(6) 0.1811(13) 0.3237(18) 0.049(2) Uani 0.777(13) 1 d . U P A 1
F1A F 0.734(3) 0.751(4) 0.313(8) 0.096(12) Uani 0.223(13) 1 d . U P A 2
F2A F 0.929(2) 0.501(5) 0.364(7) 0.094(12) Uani 0.223(13) 1 d . U P A 2
N1A N 0.8013(6) 0.1811(13) 0.3237(18) 0.049(2) Uani 0.223(13) 1 d . . P A 2
C11A C 0.7527(5) 0.4218(11) 0.3133(16) 0.048(2) Uani 0.223(13) 1 d . U P A 2
K1 K 0.4964(3) 0.6180(5) 0.3322(13) 0.056(3) Uani 0.495(12) 1 d . . P B 3
O1 O 0.5864(13) 0.770(3) 0.571(4) 0.060(7) Uani 0.495(12) 1 d . . P B 3
K1A K 0.4964(3) 0.6177(5) 0.1665(13) 0.057(3) Uani 0.505(12) 1 d . . P B 4
O1A O 0.5859(13) 0.731(3) 0.475(3) 0.060(6) Uani 0.505(12) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.009(13) . ?
Pd1 C13 1.992(14) . ?
Pd1 N1 2.048(11) . ?
Pd1 C11 2.031(12) . ?
Pd1 N1A 2.031(12) . ?
Pd1 C11A 2.048(11) . ?
N2 C12 1.192(17) . ?
N2 K1 2.930(13) 2_645 ?
N2 K1 2.989(15) 3_666 ?
N2 K1 2.783(13) . ?
N2 K1A 2.933(13) 2_645 ?
N2 K1A 2.778(13) . ?
N2 K1A 2.987(16) 3_665 ?
N3 C13 1.171(17) . ?
N3 K1 3.148(14) 2_645 ?
N3 K1A 3.146(14) 2_645 ?
C1 H1A 0.9400 . ?
C1 H1B 0.9400 . ?
C1 C2 1.42(2) . ?
C1 N1 1.353(17) . ?
C1 C11A 1.353(17) . ?
C2 H2 0.9400 . ?
C2 C3 1.42(3) . ?
C2 F1A 1.10(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.41(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.36(2) . ?
C4 F2A 1.31(5) . ?
C5 C6 1.51(2) . ?
C5 N1 1.396(16) . ?
C5 C11A 1.396(16) . ?
C6 C7 1.354(17) . ?
C6 C11 1.396(18) . ?
C6 N1A 1.396(18) . ?
C7 H7 0.9400 . ?
C7 C8 1.35(2) . ?
C7 F2 1.400(17) . ?
C8 H8 0.9400 . ?
C8 C9 1.47(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.357(18) . ?
C9 F1 1.306(18) . ?
C10 H10 0.9400 . ?
C10 H10A 0.9400 . ?
C10 C11 1.359(18) . ?
C10 N1A 1.359(18) . ?
C12 K1 3.051(15) 2_645 ?
C12 K1A 3.057(14) 2_645 ?
C12 K1A 3.538(15) 3_665 ?
C13 K1 3.247(15) 2_645 ?
C13 K1A 3.248(15) 2_645 ?
K1 K1 4.324(7) 4_576 ?
K1 K1 4.324(7) 4_575 ?
K1 K1 3.311(15) 3_666 ?
K1 O1 2.77(3) . ?
K1 O1 2.84(3) 4_575 ?
K1A K1A 4.328(7) 4_576 ?
K1A K1A 3.311(15) 3_665 ?
K1A K1A 4.328(7) 4_575 ?
K1A O1A 2.85(3) . ?
K1A O1A 2.75(3) 4_575 ?

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
C12 Pd1 N1 93.7(5) . . ?
C12 Pd1 C11 174.9(5) . . ?
C12 Pd1 N1A 174.9(5) . . ?
C12 Pd1 C11A 93.7(5) . . ?
C13 Pd1 C12 91.8(5) . . ?
C13 Pd1 N1 174.5(5) . . ?
C13 Pd1 C11 93.3(5) . . ?
C13 Pd1 N1A 93.3(5) . . ?
C13 Pd1 C11A 174.5(5) . . ?
C11 Pd1 N1 81.2(5) . . ?
N1A Pd1 C11A 81.2(5) . . ?
C12 N2 K1 84.3(9) . 2_645 ?
C12 N2 K1 108.6(10) . 3_666 ?
C12 N2 K1 140.7(10) . . ?
C12 N2 K1A 140.5(10) . . ?
C12 N2 K1A 107.8(10) . 3_665 ?
C12 N2 K1A 84.4(9) . 2_645 ?
C13 N3 K1 84.2(9) . 2_645 ?
C13 N3 K1A 84.4(9) . 2_645 ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
N1 C1 H1A 120.0 . . ?
N1 C1 C2 120.1(14) . . ?
C11A C1 H1B 120.0 . . ?
C11A C1 C2 120.1(14) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(17) . . ?
C3 C2 H2 120.7 . . ?
F1A C2 C1 122(3) . . ?
F1A C2 C3 119(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(16) . . ?
C5 C4 H4 121.0 . . ?
F2A C4 C3 128(3) . . ?
F2A C4 C5 113(3) . . ?
C4 C5 C6 125.4(13) . . ?
C4 C5 N1 122.9(15) . . ?
C4 C5 C11A 122.9(15) . . ?
N1 C5 C6 111.7(11) . . ?
C11A C5 C6 111.7(11) . . ?
C7 C6 C5 122.5(13) . . ?
C7 C6 C11 120.5(14) . . ?
C7 C6 N1A 120.5(14) . . ?
C11 C6 C5 117.0(11) . . ?
N1A C6 C5 117.0(11) . . ?
C6 C7 H7 117.3 . . ?
C6 C7 F2 119.5(14) . . ?
C8 C7 C6 125.5(14) . . ?
C8 C7 H7 117.3 . . ?
C8 C7 F2 115.0(12) . . ?
C7 C8 H8 123.9 . . ?
C7 C8 C9 112.2(13) . . ?
C9 C8 H8 123.9 . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(14) . . ?
C10 C9 H9 118.4 . . ?
F1 C9 C8 114.6(13) . . ?
F1 C9 C10 122.1(15) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C9 C10 C11 120.4(14) . . ?
C9 C10 N1A 120.4(14) . . ?
C11 C10 H10 119.8 . . ?
N1A C10 H10A 119.8 . . ?
Pd1 C12 K1 109.6(6) . 2_645 ?
Pd1 C12 K1A 127.7(6) . 3_665 ?
Pd1 C12 K1A 109.3(6) . 2_645 ?
N2 C12 Pd1 177.5(12) . . ?
N2 C12 K1 72.9(8) . 2_645 ?
N2 C12 K1A 53.5(8) . 3_665 ?
N2 C12 K1A 72.7(8) . 2_645 ?
Pd1 C13 K1 103.1(5) . 2_645 ?
Pd1 C13 K1A 103.1(5) . 2_645 ?
N3 C13 Pd1 177.7(13) . . ?
N3 C13 K1 74.8(9) . 2_645 ?
N3 C13 K1A 74.6(9) . 2_645 ?
C1 N1 Pd1 123.7(9) . . ?
C1 N1 C5 120.1(12) . . ?
C5 N1 Pd1 116.3(9) . . ?
C6 C11 Pd1 113.8(10) . . ?
C10 C11 Pd1 128.0(10) . . ?
C10 C11 C6 118.2(12) . . ?
C6 N1A Pd1 113.8(10) . . ?
C10 N1A Pd1 128.0(10) . . ?
C10 N1A C6 118.2(12) . . ?
C1 C11A Pd1 123.7(9) . . ?
C1 C11A C5 120.1(12) . . ?
C5 C11A Pd1 116.3(9) . . ?
N2 K1 N2 157.0(3) . 2_655 ?
N2 K1 N2 110.1(4) . 3_666 ?
N2 K1 N2 92.7(4) 2_655 3_666 ?
N2 K1 N3 82.8(4) . 2_655 ?
N2 K1 N3 97.4(4) 2_655 2_655 ?
N2 K1 N3 83.2(4) 3_666 2_655 ?
N2 K1 C12 85.7(4) 3_666 2_655 ?
N2 K1 C12 22.9(3) 2_655 2_655 ?
N2 K1 C12 151.1(5) . 2_655 ?
N2 K1 C13 103.5(4) . 2_655 ?
N2 K1 C13 76.9(4) 2_655 2_655 ?
N2 K1 C13 80.0(4) 3_666 2_655 ?
N2 K1 K1 43.6(3) 2_655 4_575 ?
N2 K1 K1 58.0(3) . 3_666 ?
N2 K1 K1 144.7(5) 2_655 3_666 ?
N2 K1 K1 113.6(3) . 4_575 ?
N2 K1 K1 135.5(3) . 4_576 ?
N2 K1 K1 52.1(3) 3_666 3_666 ?
N2 K1 K1 136.3(3) 3_666 4_575 ?
N2 K1 K1 42.5(2) 3_666 4_576 ?
N2 K1 K1 64.6(3) 2_655 4_576 ?
N2 K1 O1 87.9(7) . 4_575 ?
N3 K1 C13 21.0(3) 2_655 2_655 ?
N3 K1 K1 100.2(3) 2_655 4_575 ?
N3 K1 K1 77.8(3) 2_655 3_666 ?
N3 K1 K1 117.0(3) 2_655 4_576 ?
C12 K1 N3 75.0(4) 2_655 2_655 ?
C12 K1 C13 54.2(4) 2_655 2_655 ?
C12 K1 K1 72.3(3) 2_655 4_576 ?
C12 K1 K1 54.4(3) 2_655 4_575 ?
C12 K1 K1 131.9(4) 2_655 3_666 ?
C13 K1 K1 103.5(3) 2_655 4_576 ?
C13 K1 K1 88.2(3) 2_655 4_575 ?
C13 K1 K1 92.3(3) 2_655 3_666 ?
O1 K1 N2 109.8(7) . . ?
N2 K1A N2 110.0(4) . 3_665 ?
N2 K1A N2 92.7(4) 2_655 3_665 ?
N2 K1A N2 157.1(3) . 2_655 ?
N2 K1A N3 83.0(4) . 2_655 ?
N2 K1A N3 97.4(4) 2_655 2_655 ?
N2 K1A N3 83.1(4) 3_665 2_655 ?
N2 K1A C12 18.7(3) 3_665 3_665 ?
N2 K1A C12 22.8(3) 2_655 2_655 ?
N2 K1A C12 123.3(4) . 3_665 ?
N2 K1A C12 86.0(4) 3_665 2_655 ?
N2 K1A C12 151.0(5) . 2_655 ?
N2 K1A C12 78.2(4) 2_655 3_665 ?
N2 K1A C13 103.5(4) . 2_655 ?
N2 K1A C13 76.8(4) 2_655 2_655 ?
N2 K1A C13 80.2(4) 3_665 2_655 ?
N2 K1A K1A 58.0(3) . 3_665 ?
N2 K1A K1A 42.5(2) 3_665 4_575 ?
N2 K1A K1A 43.5(3) 2_655 4_576 ?
N2 K1A K1A 64.6(3) 2_655 4_575 ?
N2 K1A K1A 52.0(3) 3_665 3_665 ?
N2 K1A K1A 113.8(3) . 4_576 ?
N2 K1A K1A 136.2(3) 3_665 4_576 ?
N2 K1A K1A 144.6(5) 2_655 3_665 ?
N2 K1A K1A 135.4(3) . 4_575 ?
N2 K1A O1A 88.3(6) . . ?
N3 K1A C12 73.7(3) 2_655 3_665 ?
N3 K1A C13 21.0(3) 2_655 2_655 ?
N3 K1A K1A 77.8(3) 2_655 3_665 ?
N3 K1A K1A 116.9(3) 2_655 4_575 ?
N3 K1A K1A 100.3(3) 2_655 4_576 ?
C12 K1A N3 75.0(4) 2_655 2_655 ?
C12 K1A C12 68.1(3) 2_655 3_665 ?
C12 K1A C13 54.1(4) 2_655 2_655 ?
C12 K1A K1A 44.3(2) 3_665 4_575 ?
C12 K1A K1A 132.1(4) 2_655 3_665 ?
C12 K1A K1A 72.6(3) 2_655 4_575 ?
C12 K1A K1A 54.0(3) 2_655 4_576 ?
C12 K1A K1A 120.8(3) 3_665 4_576 ?
C13 K1A C12 65.6(3) 2_655 3_665 ?
C13 K1A K1A 88.0(3) 2_655 4_576 ?
C13 K1A K1A 103.5(3) 2_655 4_575 ?
C13 K1A K1A 92.4(3) 2_655 3_665 ?
O1A K1A N2 109.7(7) 4_575 . ?
O1A K1A O1A 74.3(5) 4_575 . ?
K1A O1A K1A 101.1(8) 4_576 . ?

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
C1 C2 C3 C4 2(3) . . . . ?
C2 C1 N1 Pd1 -179.5(12) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 C11A Pd1 -179.5(12) . . . . ?
C2 C1 C11A C5 0(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 F2A -179(3) . . . . ?
C3 C4 C5 C6 179.2(16) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C11A 1(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C11 -179.5(15) . . . . ?
C4 C5 C6 N1A -179.5(15) . . . . ?
C4 C5 N1 Pd1 179.7(12) . . . . ?
C4 C5 N1 C1 0(2) . . . . ?
C4 C5 C11A Pd1 179.7(12) . . . . ?
C4 C5 C11A C1 0(2) . . . . ?
C5 C6 C7 C8 178.8(13) . . . . ?
C5 C6 C7 F2 -0.6(19) . . . . ?
C5 C6 C11 Pd1 0.2(14) . . . . ?
C5 C6 C11 C10 -179.7(12) . . . . ?
C5 C6 N1A Pd1 0.2(14) . . . . ?
C5 C6 N1A C10 -179.7(12) . . . . ?
C6 C5 N1 Pd1 1.0(13) . . . . ?
C6 C5 N1 C1 -178.7(12) . . . . ?
C6 C5 C11A Pd1 1.0(13) . . . . ?
C6 C5 C11A C1 -178.7(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C6 C11 Pd1 -180.0(10) . . . . ?
C7 C6 C11 C10 0.1(19) . . . . ?
C7 C6 N1A Pd1 -180.0(10) . . . . ?
C7 C6 N1A C10 0.1(19) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 F1 179.6(15) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C8 C9 C10 N1A 1(2) . . . . ?
C9 C10 C11 Pd1 -179.8(11) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C9 C10 N1A Pd1 -179.8(11) . . . . ?
C9 C10 N1A C6 0(2) . . . . ?
F1 C9 C10 C11 179.6(15) . . . . ?
F2 C7 C8 C9 -179.1(13) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C5 C6 C7 179.4(12) . . . . ?
N1 C5 C6 C11 -0.8(16) . . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C11 C6 C7 F2 179.6(12) . . . . ?
F1A C2 C3 C4 177(4) . . . . ?
F2A C4 C5 C6 -3(3) . . . . ?
F2A C4 C5 C11A 179(3) . . . . ?
N1A C6 C7 C8 -1(2) . . . . ?
C11A C1 C2 C3 -1(3) . . . . ?
C11A C1 C2 F1A -176(4) . . . . ?
C11A C5 C6 C7 179.4(12) . . . . ?
C11A C5 C6 N1A -0.8(16) . . . . ?
K1 N2 C12 K1 172.9(16) . . . 2_645 ?
K1 N2 C12 K1 92.1(5) 3_666 . . 2_645 ?
K1A N2 C12 K1A -172.3(16) . . . 2_645 ?
K1A N2 C12 K1A -92.4(5) 3_665 . . 2_645 ?
K1A N2 C12 K1A -79.9(15) . . . 3_665 ?
K1A N2 C12 K1A 92.4(5) 2_645 . . 3_665 ?

_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 2.099
_oxdiff_exptl_absorpt_empirical_full_min 0.655

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_240K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02189 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Pd-dFppy_180K
_database_code_depnum_ccdc_archive 'CCDC 2357835'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C13 N3 H8 F2 O'
_chemical_oxdiff_usercomment     180K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6862(9)
_cell_length_b                   10.2795(5)
_cell_length_c                   6.6908(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.908(4)
_cell_angle_gamma                90
_cell_volume                     1349.01(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    180
_cell_measurement_theta_max      75.0470
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    14.112
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 0 0.0198
-1 1 4 0.2113
-4 -1 -4 0.1889
5 -6 0 0.0076
-5 6 0 0.0305
-1 1 -4 0.1979
7 6 0 0.0421
3 0 4 0.2043
-5 6 0 0.0228
3 1 4 0.1924
1 -1 -4 0.1971
12 1 0 0.0240
-12 -1 0 0.0282

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.7750 0.1096 -0.3207 -0.2228 -0.9289 -0.2959
-1.4001 1.0513 4.2876 0.0911 0.3750 -0.9225
-4.0004 -0.5553 -3.9775 -0.0653 0.0487 0.9967
5.1513 -6.0918 0.0298 0.7933 -0.6088 -0.0091
-4.9199 6.1493 0.2192 -0.7921 0.6080 -0.0533
-1.1217 1.1096 -4.2171 -0.3580 -0.1048 0.9278
6.8519 5.6366 -0.0161 -0.9068 -0.2689 -0.3246
2.5079 0.0519 4.1698 0.1693 0.0489 -0.9844
-5.0862 6.1109 0.0421 -0.7933 0.6088 -0.0089
3.3086 1.4278 3.9801 -0.0486 0.0356 -0.9982
0.6190 -0.5992 -4.3228 -0.1458 -0.3030 0.9418
12.4825 1.4412 -0.2950 -0.4069 -0.8538 -0.3247
-12.4698 -1.4540 0.2031 0.4039 0.8474 0.3448

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6890
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.174
_diffrn_reflns_theta_min         4.509
_diffrn_ambient_temperature      180
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -79.00   0.50    2.02    --  -42.55-166.00 -27.00   50
  2  ω   -125.00-100.00   0.50    3.82    --  -84.50-166.00 -27.00   50
  3  ω     23.00  48.00   0.50    2.02    --   42.55-115.00 119.00   50
  4  ω     63.00 113.00   0.50    3.82    --  109.88-115.00 119.00  100
  5  ω     82.00 129.00   0.50    3.82    --  109.88-166.00 -27.00   94
  6  ω     37.00 107.00   0.50    3.82    --  109.88 -94.00 -60.00  140
  7  ω     53.00  78.00   0.50    3.82    --  109.88 -45.00 -30.00   50
  8  ω     31.00  56.00   0.50    3.82    --  109.88 -30.00  60.00   50
  9  ω     37.00  63.00   0.50    3.82    --  109.88 -45.00  90.00   52
 10  ω     32.00  61.00   0.50    3.82    --  109.88 -30.00 150.00   58
 11  ω     36.00  64.00   0.50    3.82    --  109.88 -45.00 120.00   56
 12  ω     33.00  65.00   0.50    3.82    --  109.88 -30.00 120.00   64
 13  ω    119.00 178.00   0.50    3.82    --  109.88  30.00  30.00  118
 14  ω     94.00 149.00   0.50    3.82    --  109.88 115.00-151.00  110
 15  ω     72.00 112.00   0.50    2.02    --   42.55 125.00-180.00   80
 16  ω     56.00  81.00   0.50    2.02    --   42.55 166.00  -5.00   50
 17  ω     77.00 114.00   0.50    2.02    --   42.55 125.00  90.00   74
 18  ω     90.00 116.00   0.50    3.82    --  109.88  30.00  30.00   52
 19  ω     22.00 117.00   0.50    2.02    --   42.55  37.00 120.00  190
 20  ω     38.00  87.00   0.50    3.82    --  109.88 -94.00 120.00   98
 21  ω     31.00  56.00   0.50    3.82    --  109.88 -30.00 -90.00   50
 22  ω     31.00  66.00   0.50    3.82    --  109.88 -30.00-180.00   70
 23  ω    -90.00 -21.00   0.50    2.02    --  -42.55 115.00-151.00  138
 24  ω    -85.00 -60.00   0.50    3.82    --  -84.50 115.00-151.00   50
 25  ω    -32.00  -6.00   0.50    3.82    --  -84.50  30.00-180.00   52
 26  ω    -64.00 -12.00   0.50    3.82    --  -84.50  30.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0149256000
_diffrn_orient_matrix_UB_12      -0.1425864000
_diffrn_orient_matrix_UB_13      0.0513446000
_diffrn_orient_matrix_UB_21      -0.0716853000
_diffrn_orient_matrix_UB_22      0.0395894000
_diffrn_orient_matrix_UB_23      0.0543383000
_diffrn_orient_matrix_UB_31      -0.0284528000
_diffrn_orient_matrix_UB_32      -0.0236344000
_diffrn_orient_matrix_UB_33      -0.2186624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2267
_reflns_number_total             2435
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+45.9817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C11A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim F1A \\sim F2A \\sim C6
\\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim F1 \\sim F2: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C11A, C1, C2, C3, C4, C5, F1A, F2A, C6, C11, C10, C9, C8, C7, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1B)=Sof(H7)=Sof(H9)=Sof(H10A)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1A)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10A)
;
_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
Pd1 Pd 0.70362(5) 0.24600(10) 0.30041(14) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.5568(7) 0.3795(13) 0.264(2) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.6402(7) -0.0362(12) 0.284(2) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.7204(8) 0.5394(15) 0.305(2) 0.044(3) Uani 1 1 d . U . . .
H1A H 0.672005 0.541922 0.291776 0.052 Uiso 0.807(15) 1 calc R U P A 1
H1B H 0.672005 0.541922 0.291776 0.052 Uiso 0.193(15) 1 calc R U P A 2
C2 C 0.7567(10) 0.656(2) 0.315(3) 0.064(4) Uani 1 1 d . U . . .
H2 H 0.733451 0.737324 0.308059 0.077 Uiso 0.807(15) 1 calc R U P A 1
C3 C 0.8283(11) 0.651(2) 0.336(3) 0.075(5) Uani 1 1 d . U . . .
H3 H 0.854292 0.729327 0.345367 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8610(10) 0.5299(19) 0.343(3) 0.061(4) Uani 1 1 d . U . . .
H4 H 0.909348 0.525605 0.354339 0.073 Uiso 0.807(15) 1 calc R U P A 1
C5 C 0.8239(8) 0.4190(16) 0.332(2) 0.043(3) Uani 1 1 d . U . . .
C6 C 0.8498(7) 0.2862(16) 0.337(2) 0.041(3) Uani 1 1 d . U . . .
C7 C 0.9179(7) 0.2513(18) 0.350(2) 0.046(3) Uani 1 1 d . U . . .
H7 H 0.950260 0.320065 0.354331 0.055 Uiso 0.193(15) 1 calc R U P A 2
C8 C 0.9425(8) 0.1304(18) 0.358(2) 0.050(3) Uani 1 1 d . U . . .
H8 H 0.989946 0.112218 0.371596 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8923(8) 0.0310(19) 0.345(3) 0.057(4) Uani 1 1 d . U . . .
H9 H 0.907005 -0.057063 0.346492 0.069 Uiso 0.193(15) 1 calc R U P A 2
C10 C 0.8234(7) 0.0562(16) 0.329(2) 0.043(3) Uani 1 1 d . U . . .
H10 H 0.791584 -0.013420 0.323082 0.051 Uiso 0.807(15) 1 calc R U P A 1
H10A H 0.791584 -0.013420 0.323082 0.051 Uiso 0.193(15) 1 calc R U P A 2
C12 C 0.6098(7) 0.3278(15) 0.279(2) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.6641(7) 0.0695(14) 0.291(2) 0.036(3) Uani 1 1 d . . . . .
F1 F 0.9160(6) -0.0876(14) 0.353(2) 0.074(4) Uani 0.807(15) 1 d . U P A 1
F2 F 0.9663(6) 0.3547(14) 0.3619(19) 0.062(4) Uani 0.807(15) 1 d . U P A 1
N1 N 0.7521(6) 0.4237(14) 0.3120(18) 0.041(3) Uani 0.807(15) 1 d . . P A 1
C11 C 0.8014(7) 0.1799(14) 0.3219(19) 0.036(3) Uani 0.807(15) 1 d . U P A 1
F1A F 0.733(3) 0.752(6) 0.327(9) 0.074(13) Uani 0.193(15) 1 d . U P A 2
F2A F 0.935(3) 0.493(6) 0.369(8) 0.068(12) Uani 0.193(15) 1 d . U P A 2
N1A N 0.8014(7) 0.1799(14) 0.3219(19) 0.036(3) Uani 0.193(15) 1 d . . P A 2
C11A C 0.7521(6) 0.4237(14) 0.3120(18) 0.041(3) Uani 0.193(15) 1 d . U P A 2
K1 K 0.4960(3) 0.6183(6) 0.1696(13) 0.040(3) Uani 0.492(14) 1 d . . P B 3
O1 O 0.5858(12) 0.729(3) 0.472(4) 0.041(6) Uani 0.492(14) 1 d . . P B 3
K1A K 0.4966(3) 0.6173(6) 0.3274(14) 0.045(3) Uani 0.508(14) 1 d . . P B 4
O1A O 0.5859(12) 0.770(3) 0.571(4) 0.048(6) Uani 0.508(14) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.024(14) . ?
Pd1 C13 1.973(14) . ?
Pd1 N1 2.059(14) . ?
Pd1 C11 2.035(13) . ?
Pd1 N1A 2.035(13) . ?
Pd1 C11A 2.059(14) . ?
N2 C12 1.167(18) . ?
N2 K1 2.928(15) 2_645 ?
N2 K1 2.780(15) . ?
N2 K1 2.995(16) 3_665 ?
N2 K1A 2.765(15) . ?
N2 K1A 3.015(16) 3_666 ?
N2 K1A 2.939(15) 2_645 ?
N3 C13 1.184(19) . ?
N3 K1 3.155(15) 2_645 ?
N3 K1A 3.157(15) 2_645 ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.40(2) . ?
C1 N1 1.34(2) . ?
C1 C11A 1.34(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(3) . ?
C2 F1A 1.09(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C4 F2A 1.51(6) . ?
C5 C6 1.46(2) . ?
C5 N1 1.410(19) . ?
C5 C11A 1.410(19) . ?
C6 C7 1.38(2) . ?
C6 C11 1.45(2) . ?
C6 N1A 1.45(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.33(2) . ?
C7 F2 1.43(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.42(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C9 F1 1.30(2) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.34(2) . ?
C10 N1A 1.34(2) . ?
C12 K1 3.036(16) 2_645 ?
C12 K1A 3.054(16) 2_645 ?
C13 K1 3.224(15) 2_645 ?
C13 K1A 3.233(16) 2_645 ?
K1 K1 3.339(15) 3_665 ?
K1 K1 4.304(8) 4_576 ?
K1 K1 4.304(8) 4_575 ?
K1 K1 5.037(16) 3_666 ?
K1 O1 2.81(2) . ?
K1 O1 2.78(3) 4_575 ?
K1A K1A 3.333(16) 3_666 ?
K1A K1A 4.317(8) 4_575 ?
K1A K1A 4.317(8) 4_576 ?
K1A K1A 5.013(17) 3_665 ?
K1A O1A 2.78(3) . ?
K1A O1A 2.81(3) 4_575 ?

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
C12 Pd1 N1 92.9(6) . . ?
C12 Pd1 C11 174.9(6) . . ?
C12 Pd1 N1A 174.9(6) . . ?
C12 Pd1 C11A 92.9(6) . . ?
C13 Pd1 C12 91.4(6) . . ?
C13 Pd1 N1 175.7(5) . . ?
C13 Pd1 C11 93.7(6) . . ?
C13 Pd1 N1A 93.7(6) . . ?
C13 Pd1 C11A 175.7(5) . . ?
C11 Pd1 N1 82.0(5) . . ?
N1A Pd1 C11A 82.0(5) . . ?
C12 N2 K1 141.8(12) . . ?
C12 N2 K1 84.0(10) . 2_645 ?
C12 N2 K1 108.8(11) . 3_665 ?
C12 N2 K1A 107.7(11) . 3_666 ?
C12 N2 K1A 84.4(10) . 2_645 ?
C12 N2 K1A 141.3(12) . . ?
C13 N3 K1 82.6(10) . 2_645 ?
C13 N3 K1A 83.0(10) . 2_645 ?
C2 C1 H1A 119.1 . . ?
C2 C1 H1B 119.1 . . ?
N1 C1 H1A 119.1 . . ?
N1 C1 C2 121.8(16) . . ?
C11A C1 H1B 119.1 . . ?
C11A C1 C2 121.8(16) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(19) . . ?
C3 C2 H2 120.7 . . ?
F1A C2 C1 124(4) . . ?
F1A C2 C3 117(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(18) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 F2A 132(3) . . ?
C5 C4 C3 120.3(17) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 F2A 108(3) . . ?
C4 C5 C6 127.1(15) . . ?
C4 C5 N1 120.5(17) . . ?
C4 C5 C11A 120.5(17) . . ?
N1 C5 C6 112.4(13) . . ?
C11A C5 C6 112.4(13) . . ?
C7 C6 C5 125.4(15) . . ?
C7 C6 C11 116.0(15) . . ?
C7 C6 N1A 116.0(15) . . ?
C11 C6 C5 118.6(13) . . ?
N1A C6 C5 118.6(13) . . ?
C6 C7 H7 116.9 . . ?
C6 C7 F2 116.8(16) . . ?
C8 C7 C6 126.2(16) . . ?
C8 C7 H7 116.9 . . ?
C8 C7 F2 117.1(14) . . ?
C7 C8 H8 122.5 . . ?
C7 C8 C9 114.9(15) . . ?
C9 C8 H8 122.5 . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(17) . . ?
C10 C9 H9 118.5 . . ?
F1 C9 C8 115.3(15) . . ?
F1 C9 C10 121.7(17) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.6(16) . . ?
C11 C10 H10 120.2 . . ?
N1A C10 C9 119.6(16) . . ?
N1A C10 H10A 120.2 . . ?
Pd1 C12 K1 109.1(6) . 2_645 ?
Pd1 C12 K1A 109.0(6) . 2_645 ?
N2 C12 Pd1 177.3(14) . . ?
N2 C12 K1 73.5(9) . 2_645 ?
N2 C12 K1A 73.3(9) . 2_645 ?
Pd1 C13 K1 103.9(5) . 2_645 ?
Pd1 C13 K1A 104.1(5) . 2_645 ?
N3 C13 Pd1 179.7(15) . . ?
N3 C13 K1 76.0(9) . 2_645 ?
N3 C13 K1A 75.7(9) . 2_645 ?
C1 N1 Pd1 125.0(10) . . ?
C1 N1 C5 119.5(14) . . ?
C5 N1 Pd1 115.5(11) . . ?
C6 C11 Pd1 111.5(10) . . ?
C10 C11 Pd1 128.2(11) . . ?
C10 C11 C6 120.3(13) . . ?
C6 N1A Pd1 111.5(10) . . ?
C10 N1A Pd1 128.2(11) . . ?
C10 N1A C6 120.3(13) . . ?
C1 C11A Pd1 125.0(10) . . ?
C1 C11A C5 119.5(14) . . ?
C5 C11A Pd1 115.5(11) . . ?
N2 K1 N2 109.5(4) . 3_665 ?
N2 K1 N2 158.0(3) . 2_655 ?
N2 K1 N2 92.4(4) 2_655 3_665 ?
N2 K1 N3 82.6(4) 3_665 2_655 ?
N2 K1 N3 83.5(4) . 2_655 ?
N2 K1 N3 97.5(4) 2_655 2_655 ?
N2 K1 C12 85.4(4) 3_665 2_655 ?
N2 K1 C12 152.5(5) . 2_655 ?
N2 K1 C12 22.5(4) 2_655 2_655 ?
N2 K1 C13 104.4(4) . 2_655 ?
N2 K1 C13 79.6(4) 3_665 2_655 ?
N2 K1 C13 76.6(4) 2_655 2_655 ?
N2 K1 K1 57.7(3) . 3_665 ?
N2 K1 K1 146.7(4) 3_665 3_666 ?
N2 K1 K1 107.1(4) 2_655 3_666 ?
N2 K1 K1 136.4(3) 3_665 4_576 ?
N2 K1 K1 44.0(3) 2_655 4_576 ?
N2 K1 K1 42.8(3) 3_665 4_575 ?
N2 K1 K1 134.7(3) . 4_575 ?
N2 K1 K1 52.7(3) . 3_666 ?
N2 K1 K1 114.1(3) . 4_576 ?
N2 K1 K1 51.7(3) 3_665 3_665 ?
N2 K1 K1 64.2(4) 2_655 4_575 ?
N2 K1 K1 144.1(5) 2_655 3_665 ?
N2 K1 O1 109.1(6) . 4_575 ?
N2 K1 O1 87.8(6) . . ?
N3 K1 C13 21.4(3) 2_655 2_655 ?
N3 K1 K1 68.5(3) 2_655 3_666 ?
N3 K1 K1 100.6(3) 2_655 4_576 ?
N3 K1 K1 116.7(3) 2_655 4_575 ?
N3 K1 K1 77.8(3) 2_655 3_665 ?
C12 K1 N3 75.5(4) 2_655 2_655 ?
C12 K1 C13 54.3(4) 2_655 2_655 ?
C12 K1 K1 102.3(4) 2_655 3_666 ?
C12 K1 K1 71.8(3) 2_655 4_575 ?
C12 K1 K1 54.5(3) 2_655 4_576 ?
C12 K1 K1 131.8(4) 2_655 3_665 ?
C13 K1 K1 92.6(4) 2_655 3_665 ?
C13 K1 K1 79.1(3) 2_655 3_666 ?
C13 K1 K1 103.1(3) 2_655 4_575 ?
C13 K1 K1 88.2(3) 2_655 4_576 ?
O1 K1 O1 74.2(5) 4_575 . ?
K1 O1 K1 100.6(8) 4_576 . ?
N2 K1A N2 109.7(4) . 3_666 ?
N2 K1A N2 91.8(4) 2_655 3_666 ?
N2 K1A N2 158.3(4) . 2_655 ?
N2 K1A N3 97.2(4) 2_655 2_655 ?
N2 K1A N3 83.7(4) . 2_655 ?
N2 K1A N3 82.1(4) 3_666 2_655 ?
N2 K1A C12 22.3(4) 2_655 2_655 ?
N2 K1A C12 152.3(5) . 2_655 ?
N2 K1A C12 85.3(4) 3_666 2_655 ?
N2 K1A C13 76.3(4) 2_655 2_655 ?
N2 K1A C13 104.6(4) . 2_655 ?
N2 K1A C13 79.3(4) 3_666 2_655 ?
N2 K1A K1A 146.7(4) 3_666 3_665 ?
N2 K1A K1A 58.4(3) . 3_666 ?
N2 K1A K1A 44.2(3) 2_655 4_575 ?
N2 K1A K1A 136.0(3) 3_666 4_575 ?
N2 K1A K1A 107.2(4) 2_655 3_665 ?
N2 K1A K1A 42.8(3) 3_666 4_576 ?
N2 K1A K1A 51.3(3) 3_666 3_666 ?
N2 K1A K1A 52.9(3) . 3_665 ?
N2 K1A K1A 114.2(3) . 4_575 ?
N2 K1A K1A 143.1(5) 2_655 3_666 ?
N2 K1A K1A 63.7(4) 2_655 4_576 ?
N2 K1A K1A 135.0(4) . 4_576 ?
N2 K1A O1A 88.4(7) . 4_575 ?
N2 K1A O1A 109.4(7) . . ?
N3 K1A C13 21.3(3) 2_655 2_655 ?
N3 K1A K1A 116.3(3) 2_655 4_576 ?
N3 K1A K1A 68.8(3) 2_655 3_665 ?
N3 K1A K1A 100.9(3) 2_655 4_575 ?
N3 K1A K1A 77.6(3) 2_655 3_666 ?
C12 K1A N3 75.2(4) 2_655 2_655 ?
C12 K1A C13 54.0(4) 2_655 2_655 ?
C12 K1A K1A 71.8(3) 2_655 4_576 ?
C12 K1A K1A 131.3(4) 2_655 3_666 ?
C12 K1A K1A 54.3(3) 2_655 4_575 ?
C12 K1A K1A 101.9(4) 2_655 3_665 ?
C13 K1A K1A 79.1(3) 2_655 3_665 ?
C13 K1A K1A 102.8(3) 2_655 4_576 ?
C13 K1A K1A 88.3(3) 2_655 4_575 ?
C13 K1A K1A 92.3(4) 2_655 3_666 ?
O1A K1A O1A 74.2(5) . 4_575 ?

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
C1 C2 C3 C4 1(3) . . . . ?
C2 C1 N1 Pd1 179.4(13) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 C11A Pd1 179.4(13) . . . . ?
C2 C1 C11A C5 0(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C2 C3 C4 F2A -178(3) . . . . ?
C3 C4 C5 C6 -179.9(18) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C3 C4 C5 C11A 1(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C4 C5 C6 C11 -179.3(16) . . . . ?
C4 C5 C6 N1A -179.3(16) . . . . ?
C4 C5 N1 Pd1 -179.6(13) . . . . ?
C4 C5 N1 C1 0(2) . . . . ?
C4 C5 C11A Pd1 -179.6(13) . . . . ?
C4 C5 C11A C1 0(2) . . . . ?
C5 C6 C7 C8 179.0(15) . . . . ?
C5 C6 C7 F2 1(2) . . . . ?
C5 C6 C11 Pd1 -1.0(15) . . . . ?
C5 C6 C11 C10 -179.1(13) . . . . ?
C5 C6 N1A Pd1 -1.0(15) . . . . ?
C5 C6 N1A C10 -179.1(13) . . . . ?
C6 C5 N1 Pd1 1.0(15) . . . . ?
C6 C5 N1 C1 -179.8(13) . . . . ?
C6 C5 C11A Pd1 1.0(15) . . . . ?
C6 C5 C11A C1 -179.8(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C6 C11 Pd1 -179.3(10) . . . . ?
C7 C6 C11 C10 2.7(19) . . . . ?
C7 C6 N1A Pd1 -179.3(10) . . . . ?
C7 C6 N1A C10 2.7(19) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C7 C8 C9 F1 -179.6(17) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C8 C9 C10 N1A 1(3) . . . . ?
C9 C10 C11 Pd1 -179.7(12) . . . . ?
C9 C10 C11 C6 -2(2) . . . . ?
C9 C10 N1A Pd1 -179.7(12) . . . . ?
C9 C10 N1A C6 -2(2) . . . . ?
F1 C9 C10 C11 179.5(17) . . . . ?
F2 C7 C8 C9 -179.5(14) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C5 C6 C7 178.1(13) . . . . ?
N1 C5 C6 C11 0.0(18) . . . . ?
C11 C6 C7 C8 -3(2) . . . . ?
C11 C6 C7 F2 178.8(12) . . . . ?
F1A C2 C3 C4 173(4) . . . . ?
F2A C4 C5 C6 -2(3) . . . . ?
F2A C4 C5 C11A 178(2) . . . . ?
N1A C6 C7 C8 -3(2) . . . . ?
C11A C1 C2 C3 -1(3) . . . . ?
C11A C1 C2 F1A -172(4) . . . . ?
C11A C5 C6 C7 178.1(13) . . . . ?
C11A C5 C6 N1A 0.0(18) . . . . ?
K1 N2 C12 K1 -91.4(6) 3_665 . . 2_645 ?
K1 N2 C12 K1 -173.5(18) . . . 2_645 ?
K1A N2 C12 K1A 91.3(6) 3_666 . . 2_645 ?
K1A N2 C12 K1A 171.7(18) . . . 2_645 ?

_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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.707

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_180K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02556 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Pd-dFppy_150K
_database_code_depnum_ccdc_archive 'CCDC 2357836'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C13 N3 H8 F2 O'
_chemical_oxdiff_usercomment     150K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6881(9)
_cell_length_b                   10.2653(4)
_cell_length_c                   6.6697(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.868(4)
_cell_angle_gamma                90
_cell_volume                     1343.11(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.9370
_cell_measurement_theta_min      2.2590
_shelx_estimated_absorpt_T_max   0.441
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    14.174
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 4 0.2103
11 3 0 0.0323
8 -5 0 0.0038
-1 -1 -4 0.1834
12 3 0 0.0307
-1 0 4 0.2111
-12 -3 0 0.0367
-4 -1 -4 0.1770
3 2 4 0.1908
-8 5 0 0.0363

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9771 -0.3236 4.2737 0.3245 0.4247 -0.8452
11.4841 2.7657 0.3190 -0.5403 -0.7029 -0.4625
8.3706 -5.0086 -0.4951 0.5663 -0.8242 0.0089
-1.4060 -0.6981 -4.2217 -0.1135 -0.1460 0.9827
11.6266 2.7570 -0.0762 -0.5629 -0.7341 -0.3797
-1.2735 0.0703 4.3268 0.2470 0.3201 -0.9146
-11.6354 -2.7555 0.1178 0.5651 0.7370 0.3708
-3.8523 -0.8084 -3.9679 -0.0488 0.0392 0.9980
3.0993 1.6764 3.9522 -0.0649 0.0481 -0.9967
-7.7236 5.2757 -0.0973 -0.6463 0.7571 0.0958

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7289
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         4.508
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -45.00   0.50    2.02    --  -42.55 113.00-150.00   50
  2  ω     63.00 102.00   0.50    2.02    --   42.55 178.00 -14.00   78
  3  ω     86.00 116.00   0.50    2.02    --   42.55 125.00  90.00   60
  4  ω     23.00 120.00   0.50    2.02    --   42.55  37.00 120.00  194
  5  ω     39.00  69.00   0.50    3.82    --  108.63 -45.00  90.00   60
  6  ω     30.00  65.00   0.50    3.82    --  108.63 -30.00 150.00   70
  7  ω     33.00  71.00   0.50    3.82    --  108.63 -45.00 120.00   76
  8  ω     36.00 109.00   0.50    3.82    --  108.63 -94.00 120.00  146
  9  ω     67.00 111.00   0.50    3.82    --  108.63-113.00 118.00   88
 10  ω     55.00  80.00   0.50    2.02    --   42.55-178.00 -17.00   50
 11  ω     21.00  46.00   0.50    2.02    --   42.55-113.00 118.00   50
 12  ω     62.00 126.00   0.50    3.82    --  108.63-178.00 -17.00  128
 13  ω     53.00 109.00   0.50    3.82    --  108.63 -94.00 -60.00  112
 14  ω     42.00  70.00   0.50    3.82    --  108.63 -45.00 -60.00   56
 15  ω     30.00  61.00   0.50    3.82    --  108.63 -30.00-120.00   62
 16  ω     30.00  55.00   0.50    3.82    --  108.63 -30.00 -60.00   50
 17  ω     32.00  64.00   0.50    3.82    --  108.63 -30.00 -30.00   64
 18  ω     35.00  61.00   0.50    3.82    --  108.63 -30.00 -90.00   52
 19  ω     31.00  65.00   0.50    3.82    --  108.63 -30.00-180.00   68
 20  ω     33.00  66.00   0.50    3.82    --  108.63 -30.00   0.00   66
 21  ω     35.00  66.00   0.50    3.82    --  108.63 -30.00  60.00   62
 22  ω     32.00  65.00   0.50    3.82    --  108.63 -30.00  30.00   66
 23  ω     34.00  62.00   0.50    3.82    --  108.63 -30.00 120.00   56
 24  ω    128.00 153.00   0.50    3.82    --  108.63 113.00-150.00   50
 25  ω    -65.00 -16.00   0.50    3.82    --  -84.50  30.00  60.00   98
 26  ω   -105.00 -73.00   0.50    2.02    --  -42.55-125.00 -90.00   64
 27  ω   -104.00 -79.00   0.50    2.02    --  -42.55-178.00 -17.00   50
 28  ω   -143.00-118.00   0.50    3.82    --  -84.50-113.00 118.00   50
 29  ω   -141.00-102.00   0.50    3.82    --  -84.50-178.00 -17.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142882000
_diffrn_orient_matrix_UB_12      -0.1423981000
_diffrn_orient_matrix_UB_13      0.0551913000
_diffrn_orient_matrix_UB_21      -0.0720468000
_diffrn_orient_matrix_UB_22      0.0389866000
_diffrn_orient_matrix_UB_23      0.0521336000
_diffrn_orient_matrix_UB_31      -0.0277909000
_diffrn_orient_matrix_UB_32      -0.0265700000
_diffrn_orient_matrix_UB_33      -0.2191349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2262
_reflns_number_total             2435
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+60.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C11A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim F2A \\sim F1A \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim F2 \\sim F1: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C11A, C1, C2, C3, C4, C5, F2A, F1A, C6, C7, C8, C9, C10, C11, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1b)=Sof(H7)=Sof(H9)=Sof(H10a)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1a)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C1(H1b), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10a)
;
_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
Pd1 Pd 0.29636(5) 0.75317(10) 0.19967(15) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.4434(7) 0.6201(13) 0.237(2) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.3592(7) 1.0358(12) 0.215(2) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.2797(9) 0.4610(15) 0.195(2) 0.037(3) Uani 1 1 d . U . . .
H1A H 0.328164 0.459512 0.206359 0.045 Uiso 0.808(16) 1 calc R U P A 1
H1B H 0.328164 0.459512 0.206359 0.045 Uiso 0.192(16) 1 calc R U P A 2
C2 C 0.2432(11) 0.340(2) 0.188(3) 0.055(4) Uani 1 1 d . U . . .
H2 H 0.266085 0.258995 0.198651 0.067 Uiso 0.808(16) 1 calc R U P A 1
C3 C 0.1721(11) 0.349(2) 0.165(3) 0.064(5) Uani 1 1 d . U . . .
H3 H 0.145572 0.271237 0.156834 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1402(10) 0.469(2) 0.154(3) 0.055(4) Uani 1 1 d . U . . .
H4 H 0.091819 0.473701 0.137434 0.066 Uiso 0.808(16) 1 calc R U P A 1
C5 C 0.1767(8) 0.5799(17) 0.168(2) 0.036(3) Uani 1 1 d . U . . .
C6 C 0.1502(8) 0.7121(17) 0.161(2) 0.037(3) Uani 1 1 d . U . . .
C7 C 0.0819(8) 0.7466(19) 0.148(2) 0.042(3) Uani 1 1 d . U . . .
H7 H 0.049576 0.677692 0.145068 0.050 Uiso 0.192(16) 1 calc R U P A 2
C8 C 0.0574(8) 0.8676(19) 0.140(2) 0.045(3) Uani 1 1 d . U . . .
H8 H 0.009974 0.885800 0.125132 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1068(9) 0.9659(19) 0.154(3) 0.051(4) Uani 1 1 d . U . . .
H9 H 0.091558 1.053740 0.152949 0.061 Uiso 0.192(16) 1 calc R U P A 2
C10 C 0.1762(8) 0.9434(17) 0.171(2) 0.037(3) Uani 1 1 d . U . . .
H10 H 0.207624 1.013689 0.177597 0.044 Uiso 0.808(16) 1 calc R U P A 1
H10A H 0.207624 1.013689 0.177597 0.044 Uiso 0.192(16) 1 calc R U P A 2
C12 C 0.3906(8) 0.6692(17) 0.223(2) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.3359(7) 0.9327(17) 0.211(2) 0.036(4) Uani 1 1 d . . . . .
F1 F 0.0834(6) 1.0862(14) 0.148(2) 0.062(4) Uani 0.808(16) 1 d . U P A 1
F2 F 0.0340(6) 0.6421(14) 0.136(2) 0.054(3) Uani 0.808(16) 1 d . U P A 1
N1 N 0.2477(7) 0.5750(13) 0.1857(18) 0.033(3) Uani 0.808(16) 1 d . . P A 1
C11 C 0.1981(7) 0.8188(15) 0.1768(19) 0.031(3) Uani 0.808(16) 1 d . U P A 1
F1A F 0.266(3) 0.250(6) 0.167(9) 0.063(13) Uani 0.192(16) 1 d . U P A 2
F2A F 0.066(3) 0.504(7) 0.128(9) 0.064(12) Uani 0.192(16) 1 d . U P A 2
N1A N 0.1981(7) 0.8188(15) 0.1768(19) 0.031(3) Uani 0.192(16) 1 d . . P A 2
C11A C 0.2477(7) 0.5750(13) 0.1857(18) 0.033(3) Uani 0.192(16) 1 d . U P A 2
K1 K 0.5045(4) 0.3817(6) 0.3276(14) 0.035(3) Uani 0.494(16) 1 d . . P B 3
O1 O 0.4159(12) 0.227(3) 0.523(4) 0.040(6) Uani 0.494(16) 1 d . . P B 3
K1A K 0.5035(4) 0.3823(6) 0.1742(15) 0.039(3) Uani 0.506(16) 1 d . . P B 4
O1A O 0.4137(13) 0.273(3) 0.429(4) 0.040(6) Uani 0.506(16) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.041(16) . ?
Pd1 C13 2.000(17) . ?
Pd1 N1 2.063(13) . ?
Pd1 C11 2.043(14) . ?
Pd1 N1A 2.043(14) . ?
Pd1 C11A 2.063(13) . ?
N2 C12 1.151(19) . ?
N2 K1 2.999(18) 3_666 ?
N2 K1 2.920(15) 2_655 ?
N2 K1 2.771(15) . ?
N2 K1A 2.760(15) . ?
N2 K1A 3.014(18) 3_665 ?
N2 K1A 2.930(15) 2_655 ?
N3 C13 1.15(2) . ?
N3 K1 3.148(15) 2_655 ?
N3 K1A 3.160(16) 2_655 ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.43(2) . ?
C1 N1 1.33(2) . ?
C1 C11A 1.33(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(3) . ?
C2 F1A 1.05(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.34(2) . ?
C4 F2A 1.51(6) . ?
C5 C6 1.45(2) . ?
C5 N1 1.39(2) . ?
C5 C11A 1.39(2) . ?
C6 C7 1.39(2) . ?
C6 C11 1.44(2) . ?
C6 N1A 1.44(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.33(3) . ?
C7 F2 1.43(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C9 F1 1.32(2) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.35(2) . ?
C10 N1A 1.35(2) . ?
C12 K1 3.042(18) 2_655 ?
C12 K1 3.532(17) 3_666 ?
C12 K1A 3.059(18) 2_655 ?
C13 K1 3.219(16) 2_655 ?
C13 K1A 3.231(16) 2_655 ?
K1 K1 4.294(8) 4_565 ?
K1 K1 3.359(16) 3_666 ?
K1 K1 4.294(8) 4_566 ?
K1 O1 2.79(3) 4_565 ?
K1 O1 2.77(3) . ?
K1A K1A 4.985(18) 3_666 ?
K1A K1A 3.346(17) 3_665 ?
K1A K1A 4.302(8) 4_566 ?
K1A K1A 4.302(8) 4_565 ?
K1A O1A 2.79(3) . ?
K1A O1A 2.80(3) 4_565 ?

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
C12 Pd1 N1 92.6(6) . . ?
C12 Pd1 C11 174.3(7) . . ?
C12 Pd1 N1A 174.3(7) . . ?
C12 Pd1 C11A 92.6(6) . . ?
C13 Pd1 C12 92.2(6) . . ?
C13 Pd1 N1 175.2(6) . . ?
C13 Pd1 C11 93.5(6) . . ?
C13 Pd1 N1A 93.5(6) . . ?
C13 Pd1 C11A 175.2(6) . . ?
C11 Pd1 N1 81.7(6) . . ?
N1A Pd1 C11A 81.7(6) . . ?
C12 N2 K1 140.9(12) . . ?
C12 N2 K1 84.9(11) . 2_655 ?
C12 N2 K1 108.2(12) . 3_666 ?
C12 N2 K1A 85.3(11) . 2_655 ?
C12 N2 K1A 108.1(12) . 3_665 ?
C12 N2 K1A 140.4(13) . . ?
C13 N3 K1 83.1(10) . 2_655 ?
C13 N3 K1A 83.1(10) . 2_655 ?
C2 C1 H1A 119.2 . . ?
C2 C1 H1B 119.2 . . ?
N1 C1 H1A 119.2 . . ?
N1 C1 C2 121.6(16) . . ?
C11A C1 H1B 119.2 . . ?
C11A C1 C2 121.6(16) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.6(19) . . ?
C3 C2 H2 121.7 . . ?
F1A C2 C1 123(4) . . ?
F1A C2 C3 118(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 F2A 130(3) . . ?
C5 C4 C3 120.8(18) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 F2A 109(3) . . ?
C4 C5 C6 126.8(16) . . ?
C4 C5 N1 120.2(17) . . ?
C4 C5 C11A 120.2(17) . . ?
N1 C5 C6 113.0(14) . . ?
C11A C5 C6 113.0(14) . . ?
C7 C6 C5 125.7(15) . . ?
C7 C6 C11 115.8(16) . . ?
C7 C6 N1A 115.8(16) . . ?
C11 C6 C5 118.5(13) . . ?
N1A C6 C5 118.5(13) . . ?
C6 C7 H7 117.1 . . ?
C6 C7 F2 116.4(16) . . ?
C8 C7 C6 125.8(17) . . ?
C8 C7 H7 117.1 . . ?
C8 C7 F2 117.7(14) . . ?
C7 C8 H8 122.4 . . ?
C7 C8 C9 115.1(15) . . ?
C9 C8 H8 122.4 . . ?
C8 C9 H9 117.9 . . ?
C10 C9 C8 124.1(18) . . ?
C10 C9 H9 117.9 . . ?
F1 C9 C8 115.9(16) . . ?
F1 C9 C10 120.0(17) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 C9 118.2(16) . . ?
C11 C10 H10 120.9 . . ?
N1A C10 C9 118.2(16) . . ?
N1A C10 H10A 120.9 . . ?
Pd1 C12 K1 126.1(6) . 3_666 ?
Pd1 C12 K1 108.1(7) . 2_655 ?
Pd1 C12 K1A 108.2(7) . 2_655 ?
N2 C12 Pd1 179.0(15) . . ?
N2 C12 K1 53.7(10) . 3_666 ?
N2 C12 K1 72.9(10) . 2_655 ?
N2 C12 K1A 72.7(10) . 2_655 ?
Pd1 C13 K1 103.1(6) . 2_655 ?
Pd1 C13 K1A 103.4(6) . 2_655 ?
N3 C13 Pd1 178.7(15) . . ?
N3 C13 K1 76.1(10) . 2_655 ?
N3 C13 K1A 76.2(10) . 2_655 ?
C1 N1 Pd1 124.1(11) . . ?
C1 N1 C5 120.3(14) . . ?
C5 N1 Pd1 115.5(11) . . ?
C6 C11 Pd1 111.3(11) . . ?
C10 C11 Pd1 127.8(11) . . ?
C10 C11 C6 120.8(14) . . ?
C6 N1A Pd1 111.3(11) . . ?
C10 N1A Pd1 127.8(11) . . ?
C10 N1A C6 120.8(14) . . ?
C1 C11A Pd1 124.1(11) . . ?
C1 C11A C5 120.3(14) . . ?
C5 C11A Pd1 115.5(11) . . ?
N2 K1 N2 108.9(4) . 3_666 ?
N2 K1 N2 158.7(4) . 2_645 ?
N2 K1 N2 92.3(4) 2_645 3_666 ?
N2 K1 N3 82.3(4) 3_666 2_645 ?
N2 K1 N3 97.8(4) 2_645 2_645 ?
N2 K1 N3 83.9(4) . 2_645 ?
N2 K1 C12 78.5(4) 2_645 3_666 ?
N2 K1 C12 85.6(4) 3_666 2_645 ?
N2 K1 C12 153.5(5) . 2_645 ?
N2 K1 C12 121.9(5) . 3_666 ?
N2 K1 C12 22.1(4) 2_645 2_645 ?
N2 K1 C12 18.0(4) 3_666 3_666 ?
N2 K1 C13 79.8(4) 3_666 2_645 ?
N2 K1 C13 77.3(4) 2_645 2_645 ?
N2 K1 C13 104.3(5) . 2_645 ?
N2 K1 K1 63.8(4) 2_645 4_566 ?
N2 K1 K1 57.6(4) . 3_666 ?
N2 K1 K1 51.3(4) 3_666 3_666 ?
N2 K1 K1 44.2(4) 2_645 4_565 ?
N2 K1 K1 143.6(5) 2_645 3_666 ?
N2 K1 K1 136.6(3) 3_666 4_565 ?
N2 K1 K1 134.3(4) . 4_566 ?
N2 K1 K1 42.8(3) 3_666 4_566 ?
N2 K1 K1 114.5(4) . 4_565 ?
N2 K1 O1 87.7(7) . 4_565 ?
N3 K1 C12 73.1(4) 2_645 3_666 ?
N3 K1 C13 20.8(4) 2_645 2_645 ?
N3 K1 K1 116.3(3) 2_645 4_566 ?
N3 K1 K1 100.9(3) 2_645 4_565 ?
N3 K1 K1 78.1(3) 2_645 3_666 ?
C12 K1 N3 76.0(4) 2_645 2_645 ?
C12 K1 C12 68.6(4) 2_645 3_666 ?
C12 K1 C13 55.3(5) 2_645 2_645 ?
C12 K1 K1 54.4(3) 2_645 4_565 ?
C12 K1 K1 44.4(3) 3_666 4_566 ?
C12 K1 K1 71.3(4) 2_645 4_566 ?
C12 K1 K1 132.0(5) 2_645 3_666 ?
C12 K1 K1 121.8(3) 3_666 4_565 ?
C13 K1 C12 65.7(4) 2_645 3_666 ?
C13 K1 K1 103.3(3) 2_645 4_566 ?
C13 K1 K1 92.6(4) 2_645 3_666 ?
C13 K1 K1 88.6(3) 2_645 4_565 ?
O1 K1 N2 109.4(7) . . ?
N2 K1A N2 91.8(4) 2_645 3_665 ?
N2 K1A N2 158.7(4) . 2_645 ?
N2 K1A N2 109.3(4) . 3_665 ?
N2 K1A N3 82.0(4) 3_665 2_645 ?
N2 K1A N3 83.9(4) . 2_645 ?
N2 K1A N3 97.3(4) 2_645 2_645 ?
N2 K1A C12 85.2(4) 3_665 2_645 ?
N2 K1A C12 22.0(4) 2_645 2_645 ?
N2 K1A C12 153.1(5) . 2_645 ?
N2 K1A C13 78.9(4) 3_665 2_645 ?
N2 K1A C13 104.3(5) . 2_645 ?
N2 K1A C13 77.0(4) 2_645 2_645 ?
N2 K1A K1A 142.9(5) 2_645 3_665 ?
N2 K1A K1A 42.9(3) 3_665 4_565 ?
N2 K1A K1A 136.2(4) 3_665 4_566 ?
N2 K1A K1A 52.8(3) . 3_666 ?
N2 K1A K1A 58.2(4) . 3_665 ?
N2 K1A K1A 44.4(4) 2_645 4_566 ?
N2 K1A K1A 63.5(4) 2_645 4_565 ?
N2 K1A K1A 51.1(4) 3_665 3_665 ?
N2 K1A K1A 114.4(4) . 4_566 ?
N2 K1A K1A 146.5(4) 3_665 3_666 ?
N2 K1A K1A 134.7(4) . 4_565 ?
N2 K1A K1A 107.7(4) 2_645 3_666 ?
N2 K1A O1A 109.4(7) . 4_565 ?
N2 K1A O1A 87.8(7) . . ?
N3 K1A C13 20.7(4) 2_645 2_645 ?
N3 K1A K1A 77.7(3) 2_645 3_665 ?
N3 K1A K1A 101.0(3) 2_645 4_566 ?
N3 K1A K1A 116.1(3) 2_645 4_565 ?
N3 K1A K1A 69.0(3) 2_645 3_666 ?
C12 K1A N3 75.6(4) 2_645 2_645 ?
C12 K1A C13 55.1(4) 2_645 2_645 ?
C12 K1A K1A 54.5(3) 2_645 4_566 ?
C12 K1A K1A 71.2(4) 2_645 4_565 ?
C12 K1A K1A 131.3(5) 2_645 3_665 ?
C12 K1A K1A 102.7(4) 2_645 3_666 ?
C13 K1A K1A 91.8(4) 2_645 3_665 ?
C13 K1A K1A 79.4(4) 2_645 3_666 ?
C13 K1A K1A 102.7(3) 2_645 4_565 ?
C13 K1A K1A 89.0(3) 2_645 4_566 ?
O1A K1A O1A 74.0(5) . 4_565 ?

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
C1 C2 C3 C4 -1(3) . . . . ?
C2 C1 N1 Pd1 178.9(13) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 C11A Pd1 178.9(13) . . . . ?
C2 C1 C11A C5 0(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C2 C3 C4 F2A 179(3) . . . . ?
C3 C4 C5 C6 -179.2(18) . . . . ?
C3 C4 C5 N1 2(3) . . . . ?
C3 C4 C5 C11A 2(3) . . . . ?
C4 C5 C6 C7 3(3) . . . . ?
C4 C5 C6 C11 -179.5(16) . . . . ?
C4 C5 C6 N1A -179.5(16) . . . . ?
C4 C5 N1 Pd1 179.0(13) . . . . ?
C4 C5 N1 C1 -2(2) . . . . ?
C4 C5 C11A Pd1 179.0(13) . . . . ?
C4 C5 C11A C1 -2(2) . . . . ?
C5 C6 C7 C8 -179.0(16) . . . . ?
C5 C6 C7 F2 -1(2) . . . . ?
C5 C6 C11 Pd1 1.0(16) . . . . ?
C5 C6 C11 C10 179.7(14) . . . . ?
C5 C6 N1A Pd1 1.0(16) . . . . ?
C5 C6 N1A C10 179.7(14) . . . . ?
C6 C5 N1 Pd1 0.2(15) . . . . ?
C6 C5 N1 C1 179.5(13) . . . . ?
C6 C5 C11A Pd1 0.2(15) . . . . ?
C6 C5 C11A C1 179.5(13) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C7 C6 C11 Pd1 179.0(11) . . . . ?
C7 C6 C11 C10 -2(2) . . . . ?
C7 C6 N1A Pd1 179.0(11) . . . . ?
C7 C6 N1A C10 -2(2) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C7 C8 C9 F1 -179.6(17) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C8 C9 C10 N1A -1(3) . . . . ?
C9 C10 C11 Pd1 179.9(12) . . . . ?
C9 C10 C11 C6 2(2) . . . . ?
C9 C10 N1A Pd1 179.9(12) . . . . ?
C9 C10 N1A C6 2(2) . . . . ?
F1 C9 C10 C11 -179.8(17) . . . . ?
F2 C7 C8 C9 179.5(15) . . . . ?
N1 C1 C2 C3 2(3) . . . . ?
N1 C5 C6 C7 -178.6(14) . . . . ?
N1 C5 C6 C11 -0.8(19) . . . . ?
C11 C6 C7 C8 3(2) . . . . ?
C11 C6 C7 F2 -179.2(13) . . . . ?
F1A C2 C3 C4 -168(4) . . . . ?
F2A C4 C5 C6 1(3) . . . . ?
F2A C4 C5 C11A -178(3) . . . . ?
N1A C6 C7 C8 3(2) . . . . ?
C11A C1 C2 C3 2(3) . . . . ?
C11A C1 C2 F1A 168(5) . . . . ?
C11A C5 C6 C7 -178.6(14) . . . . ?
C11A C5 C6 N1A -0.8(19) . . . . ?
K1 N2 C12 K1 -91.5(6) 2_655 . . 3_666 ?
K1 N2 C12 K1 173.7(19) . . . 2_655 ?
K1 N2 C12 K1 91.5(6) 3_666 . . 2_655 ?
K1 N2 C12 K1 82.2(18) . . . 3_666 ?
K1A N2 C12 K1A -91.3(6) 3_665 . . 2_655 ?
K1A N2 C12 K1A -172.6(18) . . . 2_655 ?

_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 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.642

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_150K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02667 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Pt-dFppy_240K
_database_code_depnum_ccdc_archive 'CCDC 2357839'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C13 H8 N3 O F2'
_chemical_oxdiff_usercomment     240K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8227(6)
_cell_length_b                   10.2337(3)
_cell_length_c                   6.6671(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.869(3)
_cell_angle_gamma                90
_cell_volume                     1347.60(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    240
_cell_measurement_theta_max      75.1540
_cell_measurement_theta_min      4.2840
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    22.497
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -1 0 0.0133
1 7 0 0.0179
-13 1 0 0.0114
13 -1 0 0.0114
-2 -3 4 0.0722
0 -7 0 0.0042
0 7 0 0.0179
13 0 1 0.0076
-13 0 -1 0.0095

_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.7156 -0.8002 0.0451 0.2336 0.9723 -0.0090
0.5084 6.6376 -0.0781 -0.8361 0.1095 -0.5376
-12.6801 0.8622 -0.1112 -0.2336 -0.9723 -0.0090
12.6801 -0.8622 0.1112 0.2336 0.9723 0.0090
-1.8629 -3.4604 3.6797 0.0024 0.0087 1.0000
-0.2932 -6.6107 -0.4089 0.8906 -0.1179 0.4392
0.4887 6.6387 -0.0001 -0.8453 0.1121 -0.5224
12.5801 0.3853 0.5163 0.0263 0.9996 -0.0090
-12.5801 -0.3853 -0.5163 -0.0263 -0.9996 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7394
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         4.477
_diffrn_ambient_temperature      240
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  72.00   0.50    3.89    --   41.93 -80.00 113.00  174
  2  ω     61.00 138.00   0.50    6.68    --  108.01 -80.00 113.00  154
  3  ω    151.00 176.00   0.50    6.68    --  108.01  30.00 120.00   50
  4  ω    104.00 130.00   0.50    6.68    --  108.01  30.00 120.00   52
  5  ω     73.00 110.00   0.50    3.89    --   41.93 125.00 120.00   74
  6  ω     71.00  96.00   0.50    3.89    --   41.93 125.00 -60.00   50
  7  ω     77.00 102.00   0.50    3.89    --   41.93 125.00 -90.00   50
  8  ω     79.00 176.00   0.50    6.68    --  108.01  80.00-122.00  194
  9  ω     95.00 123.00   0.50    6.68    --  108.01 -77.00 -90.00   56
 10  ω     45.00  87.00   0.50    6.68    --  108.01 -77.00 -90.00   84
 11  ω     30.00  64.00   0.50    6.68    --  108.01 -30.00 -60.00   68
 12  ω     51.00  78.00   0.50    6.68    --  108.01 -45.00   0.00   54
 13  ω     35.00 108.00   0.50    6.68    --  108.01 -94.00 -30.00  146
 14  ω     31.00  56.00   0.50    6.68    --  108.01 -30.00 120.00   50
 15  ω     30.00  64.00   0.50    6.68    --  108.01 -30.00  90.00   68
 16  ω     36.00  69.00   0.50    6.68    --  108.01 -45.00  90.00   66
 17  ω     33.00  58.00   0.50    6.68    --  108.01 -45.00 150.00   50
 18  ω     30.00  62.00   0.50    6.68    --  108.01 -30.00 150.00   64
 19  ω     29.00  54.00   0.50    6.68    --  108.01 -30.00   0.00   50
 20  ω     33.00  59.00   0.50    6.68    --  108.01 -30.00-120.00   52
 21  ω     13.00 107.00   0.50    3.89    --   41.93  80.00-122.00  188
 22  ω    -54.00  -7.00   0.50    6.68    --  -84.50  30.00  90.00   94
 23  ω    -69.00 -44.00   0.50    3.89    --  -41.93 -37.00-120.00   50
 24  ω   -131.00-106.00   0.50    6.68    --  -84.50 -80.00 113.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107118000
_diffrn_orient_matrix_UB_12      -0.1281238000
_diffrn_orient_matrix_UB_13      -0.1144136000
_diffrn_orient_matrix_UB_21      0.0769866000
_diffrn_orient_matrix_UB_22      0.0112153000
_diffrn_orient_matrix_UB_23      0.0518985000
_diffrn_orient_matrix_UB_31      -0.0063205000
_diffrn_orient_matrix_UB_32      -0.0782152000
_diffrn_orient_matrix_UB_33      0.1949944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2216
_reflns_number_total             2435
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+65.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10)
3.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C11(C6,C7,C8,C9,C10)
;
_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 0.29738(3) 0.24710(6) 0.19936(9) 0.0302(2) Uani 1 1 d . . . . .
F1 F 0.0842(6) -0.0885(12) 0.147(2) 0.076(4) Uani 1 1 d . . . . .
F2 F 0.0371(6) 0.3593(12) 0.131(2) 0.073(3) Uani 1 1 d . . . . .
N1 N 0.2490(4) 0.4248(8) 0.1861(15) 0.040(3) Uani 1 1 d G . . . .
C1 C 0.2827(4) 0.5440(9) 0.1962(16) 0.045(4) Uani 1 1 d G . . . .
H1 H 0.330278 0.546137 0.209635 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2461(6) 0.6600(7) 0.186(2) 0.062(5) Uani 1 1 d G . . . .
H2 H 0.268924 0.740597 0.193300 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1757(6) 0.6568(9) 0.167(2) 0.069(6) Uani 1 1 d G . . . .
H3 H 0.150995 0.735279 0.160056 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1420(4) 0.5376(12) 0.1566(19) 0.061(5) Uani 1 1 d G . . . .
H4 H 0.094419 0.535500 0.143148 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1786(5) 0.4216(9) 0.1663(17) 0.045(4) Uani 1 1 d G . . . .
N2 N 0.4422(6) 0.3771(13) 0.234(2) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.3588(8) -0.0339(14) 0.213(2) 0.049(4) Uani 1 1 d . . . . .
C11 C 0.1988(3) 0.1858(9) 0.1751(15) 0.030(3) Uani 1 1 d G . . . .
C6 C 0.1526(5) 0.2883(7) 0.1621(16) 0.037(3) Uani 1 1 d G . . . .
C7 C 0.0835(4) 0.2623(9) 0.1448(17) 0.045(4) Uani 1 1 d G . . . .
C8 C 0.0607(3) 0.1338(11) 0.1404(19) 0.052(5) Uani 1 1 d G . . . .
H8 H 0.013947 0.116262 0.128733 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1069(5) 0.0314(8) 0.1534(19) 0.055(5) Uani 1 1 d G . . . .
C10 C 0.1759(4) 0.0573(8) 0.1707(17) 0.038(3) Uani 1 1 d G . . . .
H10 H 0.207172 -0.011947 0.179392 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3910(8) 0.3273(15) 0.223(2) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.3354(8) 0.0665(18) 0.211(2) 0.041(4) Uani 1 1 d . . . . .
K1 K 0.5045(4) 0.6173(7) 0.324(2) 0.049(4) Uani 0.50(2) 1 d . . P A 1
O1 O 0.4136(16) 0.770(3) 0.525(4) 0.051(7) Uani 0.50(2) 1 d . . P A 1
K1A K 0.5045(4) 0.6169(8) 0.176(2) 0.050(4) Uani 0.50(2) 1 d . . P A 2
O1A O 0.4121(15) 0.731(4) 0.432(4) 0.051(8) Uani 0.50(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.055(7) . ?
Pt1 C11 2.045(7) . ?
Pt1 C12 2.024(17) . ?
Pt1 C13 1.995(19) . ?
F1 C9 1.305(13) . ?
F2 C7 1.352(13) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9400 . ?
C1 C2 1.3900 . ?
C2 H2 0.9400 . ?
C2 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 C6 1.458(11) . ?
N2 C12 1.13(2) . ?
N2 K1 3.04(2) 3_666 ?
N2 K1 2.901(16) 2_645 ?
N2 K1 2.793(15) . ?
N2 K1A 2.908(16) 2_645 ?
N2 K1A 2.789(15) . ?
N2 K1A 3.02(2) 3_665 ?
N3 C13 1.13(2) . ?
N3 K1 3.149(17) 2_645 ?
N3 K1A 3.150(17) 2_645 ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9400 . ?
C12 K1 3.021(16) 2_645 ?
C12 K1A 3.022(17) 2_645 ?
C13 K1 3.245(18) 2_645 ?
C13 K1A 3.239(17) 2_645 ?
K1 K1 4.300(9) 4_576 ?
K1 K1 4.300(9) 4_575 ?
K1 K1 4.94(2) 3_665 ?
K1 K1 3.37(2) 3_666 ?
K1 O1 2.82(3) 4_575 ?
K1 O1 2.81(3) . ?
K1A K1A 3.35(2) 3_665 ?
K1A K1A 4.305(10) 4_575 ?
K1A K1A 4.305(10) 4_576 ?
K1A K1A 4.95(3) 3_666 ?
K1A O1A 2.81(3) 4_575 ?
K1A O1A 2.86(3) . ?

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
C11 Pt1 N1 80.1(4) . . ?
C12 Pt1 N1 93.8(5) . . ?
C12 Pt1 C11 173.9(5) . . ?
C13 Pt1 N1 174.4(5) . . ?
C13 Pt1 C11 94.2(5) . . ?
C13 Pt1 C12 91.8(6) . . ?
C1 N1 Pt1 123.6(5) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pt1 116.4(5) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 111.9(7) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.1(7) . . ?
C12 N2 K1 142.0(12) . . ?
C12 N2 K1 85.0(10) . 2_645 ?
C12 N2 K1 107.9(12) . 3_666 ?
C12 N2 K1A 109.3(12) . 3_665 ?
C12 N2 K1A 84.8(10) . 2_645 ?
C12 N2 K1A 142.4(12) . . ?
K1 N2 K1 70.4(5) . 3_666 ?
K1 N2 K1 132.5(5) . 2_645 ?
K1 N2 K1 92.7(5) 2_645 3_666 ?
K1 N2 K1A 128.0(5) . 2_645 ?
K1 N2 K1A 74.7(4) 2_645 3_665 ?
K1 N2 K1A 19.6(2) 2_645 2_645 ?
K1 N2 K1A 89.7(5) . 3_665 ?
C13 N3 K1 84.7(11) . 2_645 ?
C13 N3 K1A 84.3(11) . 2_645 ?
K1 N3 K1A 18.0(2) 2_645 2_645 ?
C6 C11 Pt1 113.2(5) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 Pt1 126.8(5) . . ?
C11 C6 C5 118.4(7) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C5 121.6(7) . . ?
F2 C7 C6 121.7(9) . . ?
F2 C7 C8 118.3(9) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
F1 C9 C8 118.9(9) . . ?
F1 C9 C10 121.0(9) . . ?
C10 C9 C8 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
Pt1 C12 K1 109.6(6) . 2_645 ?
Pt1 C12 K1A 109.6(6) . 2_645 ?
N2 C12 Pt1 177.1(13) . . ?
N2 C12 K1 73.1(10) . 2_645 ?
N2 C12 K1A 73.4(10) . 2_645 ?
K1 C12 K1A 18.8(2) 2_645 2_645 ?
Pt1 C13 K1 102.5(6) . 2_645 ?
Pt1 C13 K1A 102.8(6) . 2_645 ?
N3 C13 Pt1 177.1(16) . . ?
N3 C13 K1 75.0(11) . 2_645 ?
N3 C13 K1A 75.4(11) . 2_645 ?
N2 K1 N2 90.7(4) 2_655 3_666 ?
N2 K1 N2 109.6(5) . 3_666 ?
N2 K1 N2 159.6(5) . 2_655 ?
N2 K1 N3 85.3(4) . 2_655 ?
N2 K1 N3 96.5(4) 2_655 2_655 ?
N2 K1 N3 81.6(4) 3_666 2_655 ?
N2 K1 C12 153.9(6) . 2_655 ?
N2 K1 C12 21.9(4) 2_655 2_655 ?
N2 K1 C13 105.1(5) . 2_655 ?
N2 K1 C13 76.5(5) 2_655 2_655 ?
N2 K1 C13 79.2(4) 3_666 2_655 ?
N2 K1 K1 133.9(4) . 4_576 ?
N2 K1 K1 51.4(4) 3_666 3_666 ?
N2 K1 K1 53.2(4) . 3_665 ?
N2 K1 K1 142.0(6) 2_655 3_666 ?
N2 K1 K1 147.2(4) 3_666 3_665 ?
N2 K1 K1 58.3(4) . 3_666 ?
N2 K1 K1 42.4(3) 3_666 4_576 ?
N2 K1 K1 135.6(4) 3_666 4_575 ?
N2 K1 K1 63.2(4) 2_655 4_576 ?
N2 K1 K1 114.7(4) . 4_575 ?
N2 K1 K1 44.9(4) 2_655 4_575 ?
N2 K1 K1 108.3(5) 2_655 3_665 ?
N2 K1 O1 87.9(8) . 4_575 ?
N2 K1 O1 107.6(8) . . ?
N3 K1 C13 20.2(4) 2_655 2_655 ?
N3 K1 K1 70.1(4) 2_655 3_665 ?
N3 K1 K1 115.3(3) 2_655 4_576 ?
N3 K1 K1 78.5(4) 2_655 3_666 ?
N3 K1 K1 101.1(3) 2_655 4_575 ?
C12 K1 N2 84.4(4) 2_655 3_666 ?
C12 K1 N3 74.9(5) 2_655 2_655 ?
C12 K1 C13 54.7(5) 2_655 2_655 ?
C12 K1 K1 103.2(5) 2_655 3_665 ?
C12 K1 K1 71.2(4) 2_655 4_576 ?
C12 K1 K1 131.1(6) 2_655 3_666 ?
C12 K1 K1 54.8(4) 2_655 4_575 ?
C13 K1 K1 92.7(4) 2_655 3_666 ?
C13 K1 K1 102.9(3) 2_655 4_576 ?
C13 K1 K1 79.6(4) 2_655 3_665 ?
C13 K1 K1 88.8(4) 2_655 4_575 ?
K1 K1 K1 84.7(3) 3_666 4_576 ?
K1 K1 K1 105.2(4) 3_666 3_665 ?
K1 K1 K1 169.7(3) 4_576 3_665 ?
K1 K1 K1 68.30(16) 4_575 3_665 ?
K1 K1 K1 101.6(3) 4_575 4_576 ?
K1 K1 K1 173.0(4) 3_666 4_575 ?
O1 K1 N2 145.7(7) 4_575 3_666 ?
O1 K1 N2 73.3(7) . 3_666 ?
O1 K1 N2 75.4(7) 4_575 2_655 ?
O1 K1 N2 79.0(7) . 2_655 ?
O1 K1 N3 154.4(7) . 2_655 ?
O1 K1 N3 130.4(8) 4_575 2_655 ?
O1 K1 C12 92.2(8) 4_575 2_655 ?
O1 K1 C12 97.3(8) . 2_655 ?
O1 K1 C13 142.6(7) . 2_655 ?
O1 K1 C13 125.7(8) 4_575 2_655 ?
O1 K1 K1 40.1(7) 4_575 4_575 ?
O1 K1 K1 135.4(7) . 3_665 ?
O1 K1 K1 40.2(6) . 4_576 ?
O1 K1 K1 89.5(8) . 3_666 ?
O1 K1 K1 104.4(7) 4_575 4_576 ?
O1 K1 K1 66.7(7) 4_575 3_665 ?
O1 K1 K1 93.4(7) . 4_575 ?
O1 K1 K1 135.6(8) 4_575 3_666 ?
O1 K1 O1 73.3(7) . 4_575 ?
K1 O1 K1 99.6(10) . 4_576 ?
N2 K1A N2 159.2(5) . 2_655 ?
N2 K1A N2 109.7(5) . 3_665 ?
N2 K1A N2 91.0(5) 2_655 3_665 ?
N2 K1A N3 82.1(4) 3_665 2_655 ?
N2 K1A N3 96.3(4) 2_655 2_655 ?
N2 K1A N3 85.4(4) . 2_655 ?
N2 K1A C12 84.3(4) 3_665 2_655 ?
N2 K1A C12 154.1(6) . 2_655 ?
N2 K1A C12 21.9(4) 2_655 2_655 ?
N2 K1A C13 105.4(5) . 2_655 ?
N2 K1A C13 78.5(4) 3_665 2_655 ?
N2 K1A C13 76.5(5) 2_655 2_655 ?
N2 K1A K1A 58.1(4) . 3_665 ?
N2 K1A K1A 114.8(4) . 4_576 ?
N2 K1A K1A 63.6(4) 2_655 4_575 ?
N2 K1A K1A 107.7(6) 2_655 3_666 ?
N2 K1A K1A 42.4(3) 3_665 4_575 ?
N2 K1A K1A 135.4(4) 3_665 4_576 ?
N2 K1A K1A 142.7(6) 2_655 3_665 ?
N2 K1A K1A 53.5(4) . 3_666 ?
N2 K1A K1A 133.9(4) . 4_575 ?
N2 K1A K1A 51.6(4) 3_665 3_665 ?
N2 K1A K1A 44.4(4) 2_655 4_576 ?
N2 K1A K1A 147.4(4) 3_665 3_666 ?
N2 K1A O1A 87.9(8) . . ?
N2 K1A O1A 107.0(8) . 4_575 ?
N3 K1A C13 20.3(4) 2_655 2_655 ?
N3 K1A K1A 79.0(4) 2_655 3_665 ?
N3 K1A K1A 115.8(3) 2_655 4_575 ?
N3 K1A K1A 69.7(4) 2_655 3_666 ?
N3 K1A K1A 100.7(3) 2_655 4_576 ?
C12 K1A N3 74.8(5) 2_655 2_655 ?
C12 K1A C13 54.8(5) 2_655 2_655 ?
C12 K1A K1A 103.1(5) 2_655 3_666 ?
C12 K1A K1A 131.3(5) 2_655 3_665 ?
C12 K1A K1A 71.1(4) 2_655 4_575 ?
C12 K1A K1A 54.7(4) 2_655 4_576 ?
C13 K1A K1A 92.4(4) 2_655 3_665 ?
C13 K1A K1A 89.2(4) 2_655 4_576 ?
C13 K1A K1A 102.4(4) 2_655 4_575 ?
C13 K1A K1A 80.2(4) 2_655 3_666 ?
O1A K1A O1A 72.6(6) 4_575 . ?
K1A O1A K1A 98.8(9) 4_576 . ?

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 N1 C1 C2 -179.9(8) . . . . ?
Pt1 N1 C5 C4 179.9(7) . . . . ?
Pt1 N1 C5 C6 1.0(8) . . . . ?
Pt1 C11 C6 C5 0.3(9) . . . . ?
Pt1 C11 C6 C7 180.0(7) . . . . ?
Pt1 C11 C10 C9 -180.0(8) . . . . ?
F1 C9 C10 C11 179.2(14) . . . . ?
F2 C7 C8 C9 179.6(11) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C6 C11 -0.8(10) . . . . ?
N1 C5 C6 C7 179.5(6) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -178.9(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 178.7(12) . . . . ?
C4 C5 C6 C11 -179.6(7) . . . . ?
C4 C5 C6 C7 0.7(13) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C6 C7 F2 0.1(13) . . . . ?
C5 C6 C7 C8 179.7(11) . . . . ?
C11 C6 C7 F2 -179.6(12) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 F1 -179.2(14) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 C5 -179.7(10) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
K1 N2 C12 K1 -91.2(6) 3_666 . . 2_645 ?
K1 N2 C12 K1 -172(2) . . . 2_645 ?
K1A N2 C12 K1A 174(2) . . . 2_645 ?
K1A N2 C12 K1A 91.5(7) 3_665 . . 2_645 ?

_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# 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_Pt-dFppy_210K
_database_code_depnum_ccdc_archive 'CCDC 2357840'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C H N O F'
_chemical_oxdiff_usercomment     210K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8302(14)
_cell_length_b                   10.2203(5)
_cell_length_c                   6.6472(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.829(6)
_cell_angle_gamma                90
_cell_volume                     1342.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    210
_cell_measurement_theta_max      73.5540
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    22.584
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -7 0 0.0069
-11 -4 0 0.0102
11 3 0 0.0138
0 7 -1 0.0297
4 -2 4 0.0637
11 4 0 0.0102
-11 -3 0 0.0078
-2 7 0 0.0222

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3982 -6.5849 0.2112 0.8268 -0.0211 0.5622
-10.8334 -3.5851 0.1437 0.2641 -0.8936 0.3630
11.0260 3.3237 0.2507 -0.2733 0.9244 -0.2661
-0.0940 6.5814 -0.5477 -0.7672 0.1019 -0.6333
3.5366 -2.0154 3.8199 -0.1282 0.4368 0.8904
10.7817 3.6319 -0.2112 -0.2631 0.8869 -0.3797
-11.0409 -3.2845 -0.3110 0.2751 -0.9280 0.2512
-1.5358 6.5878 -0.0081 -0.8526 0.0218 -0.5222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6547
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         4.475
_diffrn_ambient_temperature      210
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  70.00   0.50    3.82    --   42.05 -79.00 109.00  160
  2  ω     40.00 137.00   0.50    3.59    --  108.01 -79.00 109.00  194
  3  ω     79.00 104.00   0.50    3.59    --  108.01 -94.00 -30.00   50
  4  ω     68.00 113.00   0.50    3.59    --  108.01-125.00  60.00   90
  5  ω     50.00  76.00   0.50    3.59    --  108.01 -94.00 -30.00   52
  6  ω     54.00 109.00   0.50    3.59    --  108.01 -94.00 -90.00  110
  7  ω     31.00  65.00   0.50    3.59    --  108.01 -30.00 -60.00   68
  8  ω     34.00  64.00   0.50    3.59    --  108.01 -30.00-120.00   60
  9  ω     38.00  75.00   0.50    3.59    --  108.01 -45.00   0.00   74
 10  ω     34.00  62.00   0.50    3.59    --  108.01 -30.00  60.00   56
 11  ω     35.00  60.00   0.50    3.59    --  108.01 -30.00 120.00   50
 12  ω     41.00  75.00   0.50    3.59    --  108.01 -45.00 150.00   68
 13  ω     35.00  62.00   0.50    3.59    --  108.01-125.00  60.00   54
 14  ω     30.00  64.00   0.50    3.59    --  108.01 -30.00  90.00   68
 15  ω     12.00 100.00   0.50    3.82    --   42.05  79.00-125.00  176
 16  ω     75.00 100.00   0.50    3.82    --   42.05 125.00 -90.00   50
 17  ω     82.00 116.00   0.50    3.82    --   42.05 125.00-180.00   68
 18  ω     79.00 154.00   0.50    3.59    --  108.01  79.00-125.00  150
 19  ω    -63.00  -8.00   0.50    3.59    --  -84.50  30.00  90.00  110
 20  ω    -91.00 -66.00   0.50    3.82    --  -42.05 -57.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157618000
_diffrn_orient_matrix_UB_12      -0.1258811000
_diffrn_orient_matrix_UB_13      -0.1145631000
_diffrn_orient_matrix_UB_21      0.0762141000
_diffrn_orient_matrix_UB_22      0.0211458000
_diffrn_orient_matrix_UB_23      0.0549481000
_diffrn_orient_matrix_UB_31      -0.0044309000
_diffrn_orient_matrix_UB_32      -0.0800589000
_diffrn_orient_matrix_UB_33      0.1949533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2036
_reflns_number_total             2399
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.321
_refine_diff_density_min         -2.988
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+74.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C10(H10), C8(H8)
3.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C11(C10,C9,C8,C7,C6)
;
_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 0.29726(3) 0.75233(6) 0.69928(9) 0.0300(2) Uani 1 1 d . . . . .
F3 F 0.0368(6) 0.6385(12) 0.6290(19) 0.063(3) Uani 1 1 d . . . . .
F4 F 0.0842(6) 1.0873(13) 0.645(2) 0.075(4) Uani 1 1 d . . . . .
N1 N 0.2488(5) 0.5746(8) 0.6851(16) 0.041(3) Uani 1 1 d G . . . .
C5 C 0.1785(5) 0.5778(9) 0.6648(17) 0.042(4) Uani 1 1 d G . . . .
C4 C 0.1419(5) 0.4617(12) 0.6555(19) 0.060(6) Uani 1 1 d G . . . .
H4 H 0.094328 0.463918 0.641793 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1756(6) 0.3423(9) 0.667(2) 0.058(5) Uani 1 1 d G . . . .
H3 H 0.150803 0.263810 0.660329 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2459(7) 0.3391(8) 0.687(2) 0.060(6) Uani 1 1 d G . . . .
H2 H 0.268675 0.258336 0.694365 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2825(5) 0.4552(10) 0.6961(17) 0.044(4) Uani 1 1 d G . . . .
H1 H 0.330073 0.452970 0.709866 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4420(7) 0.6224(14) 0.735(3) 0.044(4) Uani 1 1 d . . . . .
N3 N 0.3597(8) 1.0339(14) 0.712(2) 0.046(4) Uani 1 1 d . . . . .
C11 C 0.1985(4) 0.8141(10) 0.6728(16) 0.037(4) Uani 1 1 d G . . . .
C10 C 0.1752(5) 0.9424(8) 0.6685(18) 0.036(4) Uani 1 1 d G . . . .
H10 H 0.206184 1.012197 0.676276 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1061(5) 0.9676(8) 0.653(2) 0.052(5) Uani 1 1 d G . . . .
C8 C 0.0602(4) 0.8645(12) 0.6411(19) 0.046(4) Uani 1 1 d G . . . .
H8 H 0.013460 0.881510 0.630423 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0835(4) 0.7361(10) 0.6454(17) 0.047(5) Uani 1 1 d G . . . .
C6 C 0.1526(5) 0.7110(8) 0.6613(17) 0.032(3) Uani 1 1 d G . . . .
C12 C 0.3904(10) 0.6703(17) 0.723(3) 0.042(4) Uani 1 1 d . . . . .
C13 C 0.3341(8) 0.9318(19) 0.712(2) 0.039(4) Uani 1 1 d . . . . .
K1 K 0.5049(5) 0.3836(8) 0.682(3) 0.047(4) Uani 0.48(3) 1 d . . P A 1
K1A K 0.5046(4) 0.3826(8) 0.820(3) 0.050(4) Uani 0.52(3) 1 d . . P A 2
O1 O 0.5836(17) 0.730(3) 0.476(5) 0.043(8) Uani 0.48(3) 1 d . . P A 1
O1A O 0.5856(15) 0.766(4) 0.564(5) 0.048(8) Uani 0.52(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.054(8) . ?
Pt1 C11 2.052(7) . ?
Pt1 C12 2.02(2) . ?
Pt1 C13 1.97(2) . ?
F3 C7 1.358(13) . ?
F4 C9 1.297(14) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.454(11) . ?
C4 H4 0.9400 . ?
C4 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C2 1.3900 . ?
C2 H2 0.9400 . ?
C2 C1 1.3900 . ?
C1 H1 0.9400 . ?
N2 C12 1.13(2) . ?
N2 K1 3.05(2) 3_666 ?
N2 K1 2.905(17) 2_656 ?
N2 K1 2.777(17) . ?
N2 K1A 2.897(17) 2_656 ?
N2 K1A 3.06(2) 3_667 ?
N2 K1A 2.783(17) . ?
N3 C13 1.16(2) . ?
N3 K1 3.122(18) 2_656 ?
N3 K1A 3.127(18) 2_656 ?
C11 C10 1.3900 . ?
C11 C6 1.3900 . ?
C10 H10 0.9400 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C12 K1 3.041(19) 2_656 ?
C12 K1A 3.037(19) 2_656 ?
C13 K1 3.251(18) 2_656 ?
C13 K1A 3.263(19) 2_656 ?
K1 K1 3.39(3) 3_666 ?
K1 K1 4.302(11) 4_566 ?
K1 K1 4.87(3) 3_667 ?
K1 K1 4.302(11) 4_565 ?
K1 O1 2.28(4) 3_666 ?
K1 O1 3.38(4) 2_646 ?
K1A K1A 3.41(3) 3_667 ?
K1A K1A 4.289(10) 4_565 ?
K1A K1A 4.289(10) 4_566 ?
K1A K1A 4.87(3) 3_666 ?
K1A O1A 2.33(4) 2_646 ?
K1A O1A 3.35(4) 3_666 ?

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
C11 Pt1 N1 80.1(4) . . ?
C12 Pt1 N1 93.3(5) . . ?
C12 Pt1 C11 173.4(5) . . ?
C13 Pt1 N1 173.8(5) . . ?
C13 Pt1 C11 93.7(5) . . ?
C13 Pt1 C12 92.9(6) . . ?
C5 N1 Pt1 116.4(6) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Pt1 123.6(6) . . ?
N1 C5 C6 112.0(8) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.0(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C12 N2 K1 85.9(12) . 2_656 ?
C12 N2 K1 141.6(13) . . ?
C12 N2 K1 108.6(14) . 3_666 ?
C12 N2 K1A 141.4(13) . . ?
C12 N2 K1A 86.1(12) . 2_656 ?
C12 N2 K1A 108.6(14) . 3_667 ?
K1 N2 K1 70.9(6) . 3_666 ?
K1 N2 K1 132.2(5) . 2_656 ?
K1 N2 K1 92.5(6) 2_656 3_666 ?
K1 N2 K1A 75.0(5) 2_656 3_667 ?
K1 N2 K1A 89.2(6) . 3_667 ?
K1 N2 K1A 128.1(6) . 2_656 ?
K1 N2 K1A 139.6(5) 3_666 3_667 ?
C13 N3 K1 85.8(11) . 2_656 ?
C13 N3 K1A 86.2(11) . 2_656 ?
K1 N3 K1A 16.9(2) 2_656 2_656 ?
C10 C11 Pt1 127.2(5) . . ?
C10 C11 C6 120.0 . . ?
C6 C11 Pt1 112.8(5) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
F4 C9 C10 120.1(10) . . ?
F4 C9 C8 119.9(10) . . ?
C8 C9 C10 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
F3 C7 C8 117.9(9) . . ?
F3 C7 C6 122.0(9) . . ?
C8 C7 C6 120.0 . . ?
C11 C6 C5 118.7(8) . . ?
C7 C6 C5 121.3(8) . . ?
C7 C6 C11 120.0 . . ?
Pt1 C12 K1 108.8(7) . 2_656 ?
Pt1 C12 K1A 109.0(7) . 2_656 ?
N2 C12 Pt1 178.9(15) . . ?
N2 C12 K1 72.3(11) . 2_656 ?
N2 C12 K1A 72.1(11) . 2_656 ?
Pt1 C13 K1 102.8(6) . 2_656 ?
Pt1 C13 K1A 102.4(6) . 2_656 ?
N3 C13 Pt1 175.0(16) . . ?
N3 C13 K1 73.3(11) . 2_656 ?
N3 C13 K1A 73.0(11) . 2_656 ?
K1 C13 K1A 16.2(2) 2_656 2_656 ?
N2 K1 N2 109.1(6) . 3_666 ?
N2 K1 N2 160.5(7) . 2_646 ?
N2 K1 N2 90.3(5) 2_646 3_666 ?
N2 K1 N3 85.7(5) . 2_646 ?
N2 K1 N3 81.9(5) 3_666 2_646 ?
N2 K1 N3 96.8(5) 2_646 2_646 ?
N2 K1 C12 21.8(4) 2_646 2_646 ?
N2 K1 C12 155.4(7) . 2_646 ?
N2 K1 C13 106.4(5) . 2_646 ?
N2 K1 C13 76.3(5) 2_646 2_646 ?
N2 K1 C13 78.0(5) 3_666 2_646 ?
N2 K1 K1 58.3(4) . 3_666 ?
N2 K1 K1 135.4(4) 3_666 4_566 ?
N2 K1 K1 45.1(5) 2_646 4_566 ?
N2 K1 K1 108.9(7) 2_646 3_667 ?
N2 K1 K1 133.3(5) . 4_565 ?
N2 K1 K1 42.4(3) 3_666 4_565 ?
N2 K1 K1 141.2(8) 2_646 3_666 ?
N2 K1 K1 53.7(4) . 3_667 ?
N2 K1 K1 147.3(5) 3_666 3_667 ?
N2 K1 K1 50.8(5) 3_666 3_666 ?
N2 K1 K1 62.6(5) 2_646 4_565 ?
N2 K1 K1 115.5(5) . 4_566 ?
N2 K1 O1 147.5(7) 3_666 2_646 ?
N2 K1 O1 93.3(8) . 2_646 ?
N2 K1 O1 69.3(8) 2_646 2_646 ?
N3 K1 C13 20.9(4) 2_646 2_646 ?
N3 K1 K1 79.1(4) 2_646 3_666 ?
N3 K1 K1 101.2(4) 2_646 4_566 ?
N3 K1 K1 70.1(4) 2_646 3_667 ?
N3 K1 K1 115.5(4) 2_646 4_565 ?
N3 K1 O1 124.2(9) 2_646 2_646 ?
C12 K1 N2 83.9(5) 2_646 3_666 ?
C12 K1 N3 75.3(5) 2_646 2_646 ?
C12 K1 C13 54.7(5) 2_646 2_646 ?
C12 K1 K1 130.5(7) 2_646 3_666 ?
C12 K1 K1 104.2(6) 2_646 3_667 ?
C12 K1 K1 55.1(5) 2_646 4_566 ?
C12 K1 K1 70.2(5) 2_646 4_565 ?
C12 K1 O1 84.9(8) 2_646 2_646 ?
C13 K1 K1 92.6(5) 2_646 3_666 ?
C13 K1 K1 101.6(4) 2_646 4_565 ?
C13 K1 K1 89.5(4) 2_646 4_566 ?
C13 K1 K1 81.2(5) 2_646 3_667 ?
C13 K1 O1 118.7(9) 2_646 2_646 ?
K1 K1 K1 173.8(5) 3_666 4_566 ?
K1 K1 K1 105.8(4) 3_666 3_667 ?
K1 K1 K1 68.7(2) 4_566 3_667 ?
K1 K1 K1 84.2(4) 3_666 4_565 ?
K1 K1 K1 101.2(4) 4_566 4_565 ?
K1 K1 K1 169.6(4) 4_565 3_667 ?
O1 K1 N2 82.6(9) 3_666 2_646 ?
O1 K1 N2 99.8(9) 3_666 . ?
O1 K1 N2 83.3(11) 3_666 3_666 ?
O1 K1 N3 165.2(13) 3_666 2_646 ?
O1 K1 C12 102.4(9) 3_666 2_646 ?
O1 K1 C13 151.6(11) 3_666 2_646 ?
O1 K1 K1 124.1(11) 3_666 3_667 ?
O1 K1 K1 105.1(6) 2_646 4_565 ?
O1 K1 K1 92.0(11) 3_666 3_666 ?
O1 K1 K1 88.9(10) 3_666 4_566 ?
O1 K1 K1 31.8(6) 2_646 4_566 ?
O1 K1 K1 65.2(7) 2_646 3_667 ?
O1 K1 K1 51.2(10) 3_666 4_565 ?
O1 K1 K1 143.7(7) 2_646 3_666 ?
O1 K1 O1 69.5(8) 3_666 2_646 ?
N2 K1A N2 108.8(6) . 3_667 ?
N2 K1A N2 90.4(5) 2_646 3_667 ?
N2 K1A N2 160.8(7) . 2_646 ?
N2 K1A N3 85.5(5) . 2_646 ?
N2 K1A N3 81.0(5) 3_667 2_646 ?
N2 K1A N3 96.9(5) 2_646 2_646 ?
N2 K1A C12 21.8(4) 2_646 2_646 ?
N2 K1A C12 155.3(8) . 2_646 ?
N2 K1A C13 105.9(5) . 2_646 ?
N2 K1A C13 76.3(5) 2_646 2_646 ?
N2 K1A C13 78.6(5) 3_667 2_646 ?
N2 K1A K1A 58.1(4) . 3_667 ?
N2 K1A K1A 50.7(5) 3_667 3_667 ?
N2 K1A K1A 146.8(4) 3_667 3_666 ?
N2 K1A K1A 62.7(5) 2_646 4_566 ?
N2 K1A K1A 109.2(7) 2_646 3_666 ?
N2 K1A K1A 141.0(8) 2_646 3_667 ?
N2 K1A K1A 133.1(5) . 4_566 ?
N2 K1A K1A 42.5(3) 3_667 4_566 ?
N2 K1A K1A 53.6(4) . 3_666 ?
N2 K1A K1A 135.8(4) 3_667 4_565 ?
N2 K1A K1A 115.4(5) . 4_565 ?
N2 K1A K1A 45.4(5) 2_646 4_565 ?
N2 K1A O1A 70.4(8) 2_646 3_666 ?
N2 K1A O1A 147.9(7) 3_667 3_666 ?
N2 K1A O1A 92.7(7) . 3_666 ?
N3 K1A C13 20.8(4) 2_646 2_646 ?
N3 K1A K1A 78.3(4) 2_646 3_667 ?
N3 K1A K1A 114.9(4) 2_646 4_566 ?
N3 K1A K1A 101.8(4) 2_646 4_565 ?
N3 K1A K1A 70.5(4) 2_646 3_666 ?
N3 K1A O1A 125.4(9) 2_646 3_666 ?
C12 K1A N2 83.9(5) 2_646 3_667 ?
C12 K1A N3 75.3(5) 2_646 2_646 ?
C12 K1A C13 54.6(5) 2_646 2_646 ?
C12 K1A K1A 55.4(5) 2_646 4_565 ?
C12 K1A K1A 130.2(7) 2_646 3_667 ?
C12 K1A K1A 104.3(7) 2_646 3_666 ?
C12 K1A K1A 70.4(5) 2_646 4_566 ?
C12 K1A O1A 86.0(8) 2_646 3_666 ?
C13 K1A K1A 92.7(5) 2_646 3_667 ?
C13 K1A K1A 89.1(4) 2_646 4_565 ?
C13 K1A K1A 80.4(5) 2_646 3_666 ?
C13 K1A K1A 102.2(4) 2_646 4_566 ?
C13 K1A O1A 119.0(9) 2_646 3_666 ?
O1A K1A N2 100.0(9) 2_646 . ?
K1 O1 K1 97.0(12) 3_666 2_656 ?

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 N1 C5 C4 -179.5(8) . . . . ?
Pt1 N1 C5 C6 -1.1(9) . . . . ?
Pt1 N1 C1 C2 179.5(8) . . . . ?
Pt1 C11 C10 C9 -179.0(8) . . . . ?
Pt1 C11 C6 C5 -1.2(9) . . . . ?
Pt1 C11 C6 C7 179.2(7) . . . . ?
F3 C7 C6 C5 -1.2(13) . . . . ?
F3 C7 C6 C11 178.4(12) . . . . ?
F4 C9 C8 C7 178.8(14) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 C11 1.5(10) . . . . ?
N1 C5 C6 C7 -178.9(6) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 C11 179.8(7) . . . . ?
C4 C5 C6 C7 -0.6(13) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 178.5(10) . . . . ?
C11 C10 C9 F4 -178.8(14) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C6 C5 179.6(11) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 F3 -178.5(11) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 -179.6(11) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C6 C5 C4 C3 -178.2(12) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
K1 N2 C12 K1 -91.2(8) 3_666 . . 2_656 ?
K1 N2 C12 K1 -174(2) . . . 2_656 ?
K1A N2 C12 K1A 90.9(7) 3_667 . . 2_656 ?
K1A N2 C12 K1A 174(2) . . . 2_656 ?

_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 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_Pd-dFppy_210K
_database_code_depnum_ccdc_archive 'CCDC 2357834'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C13 N3 H6 F2 O'
_chemical_oxdiff_usercomment     210K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6749(7)
_cell_length_b                   10.2964(4)
_cell_length_c                   6.7069(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.967(3)
_cell_angle_gamma                90
_cell_volume                     1353.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    210
_cell_measurement_theta_max      74.7380
_cell_measurement_theta_min      2.2640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.064
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -4 0.1997
-13 0 0 0.0255
-2 1 4 0.1988
-4 6 0 0.0152
4 0 4 0.1949
0 -1 -4 0.1995
13 1 0 0.0277
-13 -1 0 0.0247
3 -6 0 0.0229
-4 6 0 0.0152
-13 0 0 0.0187
13 0 0 0.0230

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2863 -0.9218 -4.2954 -0.1058 -0.4457 0.8889
-12.6060 -0.1292 -0.3096 0.2104 0.8734 0.4391
-1.9108 0.9258 4.3054 0.0995 0.4198 -0.9022
-3.6717 6.3904 -0.0379 -0.8526 0.5226 -0.0089
4.3557 -0.3102 3.9455 0.1564 -0.0974 -0.9829
0.2720 -0.7006 -4.3234 -0.1056 -0.2950 0.9497
12.7096 0.6335 -0.4627 -0.3199 -0.9041 -0.2833
-12.6382 -0.7130 -0.0415 0.3066 0.8670 0.3929
3.4208 -6.4301 -0.2228 0.8502 -0.5212 0.0739
-3.7388 6.3745 -0.1101 -0.8525 0.5226 0.0091
-12.6847 -0.0871 -0.1139 0.2148 0.8919 0.3979
12.6721 0.0949 0.1502 -0.2140 -0.8887 -0.4056

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7412
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.193
_diffrn_reflns_theta_min         4.512
_diffrn_ambient_temperature      210
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -28.00   0.50    2.02    --  -42.55 118.00-153.00  124
  2  ω    -85.00 -60.00   0.50    3.82    --  -84.50 118.00-153.00   50
  3  ω    -65.00 -21.00   0.50    3.82    --  -84.50  30.00  60.00   88
  4  ω   -116.00 -73.00   0.50    2.02    --  -42.55-125.00 -90.00   86
  5  ω   -106.00 -81.00   0.50    2.02    --  -42.55-157.00 -34.00   50
  6  ω   -128.00-103.00   0.50    3.82    --  -84.50-157.00 -34.00   50
  7  ω     21.00 120.00   0.50    2.02    --   42.55  37.00 120.00  198
  8  ω     84.00 115.00   0.50    2.02    --   42.55 125.00   0.00   62
  9  ω     78.00 115.00   0.50    2.02    --   42.55 125.00 -30.00   74
 10  ω     58.00  83.00   0.50    2.02    --   42.55 157.00   1.00   50
 11  ω     72.00  98.00   0.50    3.82    --  108.63 125.00 -90.00   52
 12  ω    102.00 127.00   0.50    3.82    --  108.63 118.00-153.00   50
 13  ω    138.00 178.00   0.50    3.82    --  108.63 125.00 -90.00   80
 14  ω    144.00 173.00   0.50    3.82    --  108.63  45.00-150.00   58
 15  ω    104.00 130.00   0.50    3.82    --  108.63  45.00-150.00   52
 16  ω     48.00  77.00   0.50    3.82    --  108.63 -45.00   0.00   58
 17  ω     35.00  94.00   0.50    3.82    --  108.63 -94.00 -60.00  118
 18  ω     56.00 103.00   0.50    3.82    --  108.63 -94.00   0.00   94
 19  ω     81.00 122.00   0.50    3.82    --  108.63-157.00 -34.00   82
 20  ω     52.00  78.00   0.50    3.82    --  108.63-157.00 -34.00   52
 21  ω     49.00  74.00   0.50    2.02    --   42.55-118.00 120.00   50
 22  ω     38.00 113.00   0.50    3.82    --  108.63-118.00 120.00  150
 23  ω     30.00  66.00   0.50    3.82    --  108.63 -30.00 -30.00   72
 24  ω     31.00  65.00   0.50    3.82    --  108.63 -30.00 -60.00   68
 25  ω     31.00  58.00   0.50    3.82    --  108.63 -30.00   0.00   54
 26  ω     41.00  71.00   0.50    3.82    --  108.63 -45.00  90.00   60
 27  ω     31.00  66.00   0.50    3.82    --  108.63 -30.00 120.00   70
 28  ω     36.00  72.00   0.50    3.82    --  108.63 -45.00 120.00   72
 29  ω     34.00  65.00   0.50    3.82    --  108.63 -30.00 150.00   62
 30  ω     35.00  63.00   0.50    3.82    --  108.63 -30.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0163742000
_diffrn_orient_matrix_UB_12      -0.1425433000
_diffrn_orient_matrix_UB_13      0.0465038000
_diffrn_orient_matrix_UB_21      -0.0711124000
_diffrn_orient_matrix_UB_22      0.0412539000
_diffrn_orient_matrix_UB_23      0.0570667000
_diffrn_orient_matrix_UB_31      -0.0292700000
_diffrn_orient_matrix_UB_32      -0.0195066000
_diffrn_orient_matrix_UB_33      -0.2183351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2307
_reflns_number_total             2454
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+42.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C1 \\sim C11A \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim F1A \\sim F2A \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim F2 \\sim F1: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C1, C11A, C5, C4, C3, C2, F1A, F2A, C6, C7, C8, C9, C10, C11, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1B)=Sof(H7)=Sof(H9)=Sof(H10A)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1A)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10A)
;
_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
Pd1 Pd 0.29656(4) 0.75488(9) 0.19958(13) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.4428(7) 0.6201(12) 0.234(2) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.3602(7) 1.0365(12) 0.215(2) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.2789(8) 0.4626(14) 0.194(2) 0.046(3) Uani 1 1 d . U . . .
H1A H 0.326828 0.459657 0.206224 0.055 Uiso 0.792(15) 1 calc R U P A 1
H1B H 0.326828 0.459657 0.206224 0.055 Uiso 0.208(15) 1 calc R U P A 2
C2 C 0.2421(10) 0.3452(18) 0.185(3) 0.066(4) Uani 1 1 d . U . . .
H2 H 0.264779 0.264800 0.194112 0.079 Uiso 0.792(15) 1 calc R U P A 1
C3 C 0.1711(11) 0.352(2) 0.162(3) 0.078(5) Uani 1 1 d . U . . .
H3 H 0.145218 0.274949 0.151710 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1388(10) 0.4709(19) 0.155(3) 0.068(4) Uani 1 1 d . U . . .
H4 H 0.090886 0.474922 0.140327 0.081 Uiso 0.792(15) 1 calc R U P A 1
C5 C 0.1763(7) 0.5840(16) 0.168(2) 0.047(3) Uani 1 1 d . U . . .
C6 C 0.1506(7) 0.7167(16) 0.1632(19) 0.044(3) Uani 1 1 d . U . . .
C7 C 0.0824(7) 0.7514(18) 0.149(2) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.050536 0.683223 0.143499 0.059 Uiso 0.208(15) 1 calc R U P A 2
C8 C 0.0578(8) 0.8695(18) 0.141(2) 0.057(3) Uani 1 1 d . U . . .
H8 H 0.010667 0.886744 0.126082 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1078(8) 0.9702(18) 0.156(3) 0.060(4) Uani 1 1 d . U . . .
H9 H 0.093203 1.057142 0.157303 0.072 Uiso 0.208(15) 1 calc R U P A 2
C10 C 0.1771(7) 0.9439(16) 0.171(2) 0.045(3) Uani 1 1 d . U . . .
H10 H 0.208822 1.012416 0.175420 0.054 Uiso 0.792(15) 1 calc R U P A 1
H10A H 0.208822 1.012416 0.175420 0.054 Uiso 0.208(15) 1 calc R U P A 2
C12 C 0.3904(7) 0.6741(14) 0.222(2) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.3358(7) 0.9337(14) 0.210(2) 0.040(3) Uani 1 1 d . . . . .
F1 F 0.0848(6) 1.0894(13) 0.149(2) 0.080(4) Uani 0.792(15) 1 d . U P A 1
F2 F 0.0338(6) 0.6480(14) 0.1375(19) 0.066(4) Uani 0.792(15) 1 d . U P A 1
N1 N 0.2478(6) 0.5780(12) 0.1872(17) 0.041(2) Uani 0.792(15) 1 d . . P A 1
C11 C 0.1988(6) 0.8203(14) 0.1772(17) 0.039(2) Uani 0.792(15) 1 d . U P A 1
F1A F 0.267(3) 0.257(5) 0.183(8) 0.076(12) Uani 0.208(15) 1 d . U P A 2
F2A F 0.067(2) 0.510(6) 0.131(8) 0.077(12) Uani 0.208(15) 1 d . U P A 2
N1A N 0.1988(6) 0.8203(14) 0.1772(17) 0.039(2) Uani 0.208(15) 1 d . . P A 2
C11A C 0.2478(6) 0.5780(12) 0.1872(17) 0.041(2) Uani 0.208(15) 1 d . U P A 2
K1 K 0.5038(3) 0.3824(6) 0.3318(12) 0.046(3) Uani 0.497(13) 1 d . . P B 3
O1 O 0.4146(12) 0.227(3) 0.527(4) 0.053(7) Uani 0.497(13) 1 d . . P B 3
K1A K 0.5032(3) 0.3825(6) 0.1696(13) 0.049(3) Uani 0.503(13) 1 d . . P B 4
O1A O 0.4138(12) 0.271(3) 0.426(4) 0.052(6) Uani 0.503(13) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.018(13) . ?
Pd1 C13 1.995(14) . ?
Pd1 N1 2.057(12) . ?
Pd1 C11 2.031(13) . ?
Pd1 N1A 2.031(13) . ?
Pd1 C11A 2.057(12) . ?
N2 C12 1.169(17) . ?
N2 K1 2.779(14) . ?
N2 K1 3.009(16) 3_666 ?
N2 K1 2.945(14) 2_655 ?
N2 K1A 2.992(16) 3_665 ?
N2 K1A 2.771(14) . ?
N2 K1A 2.953(14) 2_655 ?
N3 C13 1.162(18) . ?
N3 K1 3.150(15) 2_655 ?
N3 K1A 3.157(15) 2_655 ?
C1 H1A 0.9400 . ?
C1 H1B 0.9400 . ?
C1 C2 1.41(2) . ?
C1 N1 1.335(19) . ?
C1 C11A 1.335(19) . ?
C2 H2 0.9400 . ?
C2 C3 1.39(3) . ?
C2 F1A 1.04(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.38(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.38(2) . ?
C4 F2A 1.46(5) . ?
C5 C6 1.46(2) . ?
C5 N1 1.403(18) . ?
C5 C11A 1.403(18) . ?
C6 C7 1.38(2) . ?
C6 C11 1.426(19) . ?
C6 N1A 1.426(19) . ?
C7 H7 0.9400 . ?
C7 C8 1.31(2) . ?
C7 F2 1.429(19) . ?
C8 H8 0.9400 . ?
C8 C9 1.43(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.39(2) . ?
C9 F1 1.31(2) . ?
C10 H10 0.9400 . ?
C10 H10A 0.9400 . ?
C10 C11 1.34(2) . ?
C10 N1A 1.34(2) . ?
C12 K1 3.542(15) 3_666 ?
C12 K1 3.033(15) 2_655 ?
C12 K1A 3.041(15) 2_655 ?
C13 K1 3.236(15) 2_655 ?
C13 K1A 3.242(15) 2_655 ?
K1 K1 4.322(8) 4_566 ?
K1 K1 4.322(8) 4_565 ?
K1 K1 3.322(14) 3_666 ?
K1 O1 2.78(3) . ?
K1 O1 2.81(3) 4_565 ?
K1A K1A 4.323(8) 4_565 ?
K1A K1A 4.323(8) 4_566 ?
K1A K1A 3.317(15) 3_665 ?
K1A O1A 2.81(3) . ?
K1A O1A 2.79(3) 4_565 ?

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
C12 Pd1 N1 93.3(5) . . ?
C12 Pd1 C11 175.0(6) . . ?
C12 Pd1 N1A 175.0(6) . . ?
C12 Pd1 C11A 93.3(5) . . ?
C13 Pd1 C12 91.7(6) . . ?
C13 Pd1 N1 175.0(5) . . ?
C13 Pd1 C11 93.3(6) . . ?
C13 Pd1 N1A 93.3(6) . . ?
C13 Pd1 C11A 175.0(5) . . ?
C11 Pd1 N1 81.7(5) . . ?
N1A Pd1 C11A 81.7(5) . . ?
C12 N2 K1 107.6(10) . 3_666 ?
C12 N2 K1 142.7(11) . . ?
C12 N2 K1 83.0(9) . 2_655 ?
C12 N2 K1A 83.0(9) . 2_655 ?
C12 N2 K1A 142.9(11) . . ?
C12 N2 K1A 108.8(11) . 3_665 ?
C13 N3 K1 83.7(10) . 2_655 ?
C13 N3 K1A 83.7(9) . 2_655 ?
C2 C1 H1A 119.0 . . ?
C2 C1 H1B 119.0 . . ?
N1 C1 H1A 119.0 . . ?
N1 C1 C2 122.0(15) . . ?
C11A C1 H1B 119.0 . . ?
C11A C1 C2 122.0(15) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(18) . . ?
C3 C2 H2 121.0 . . ?
F1A C2 C1 121(4) . . ?
F1A C2 C3 121(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 F2A 133(3) . . ?
C5 C4 C3 120.4(17) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 F2A 106(3) . . ?
C4 C5 C6 127.4(15) . . ?
C4 C5 N1 119.8(16) . . ?
C4 C5 C11A 119.8(16) . . ?
N1 C5 C6 112.8(13) . . ?
C11A C5 C6 112.8(13) . . ?
C7 C6 C5 125.3(14) . . ?
C7 C6 C11 116.6(15) . . ?
C7 C6 N1A 116.6(15) . . ?
C11 C6 C5 118.1(12) . . ?
N1A C6 C5 118.1(12) . . ?
C6 C7 H7 116.7 . . ?
C6 C7 F2 116.9(15) . . ?
C8 C7 C6 126.6(16) . . ?
C8 C7 H7 116.7 . . ?
C8 C7 F2 116.5(14) . . ?
C7 C8 H8 122.5 . . ?
C7 C8 C9 114.9(14) . . ?
C9 C8 H8 122.5 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(16) . . ?
C10 C9 H9 118.9 . . ?
F1 C9 C8 116.5(15) . . ?
F1 C9 C10 121.3(16) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 C9 119.7(15) . . ?
C11 C10 H10 120.1 . . ?
N1A C10 C9 119.7(15) . . ?
N1A C10 H10A 120.1 . . ?
Pd1 C12 K1 109.4(6) . 2_655 ?
Pd1 C12 K1 126.7(5) . 3_666 ?
Pd1 C12 K1A 109.4(6) . 2_655 ?
N2 C12 Pd1 176.0(12) . . ?
N2 C12 K1 54.1(9) . 3_666 ?
N2 C12 K1 74.5(9) . 2_655 ?
N2 C12 K1A 74.5(9) . 2_655 ?
Pd1 C13 K1 102.9(5) . 2_655 ?
Pd1 C13 K1A 103.0(5) . 2_655 ?
N3 C13 Pd1 178.3(13) . . ?
N3 C13 K1 75.4(9) . 2_655 ?
N3 C13 K1A 75.4(9) . 2_655 ?
C1 N1 Pd1 125.2(10) . . ?
C1 N1 C5 119.7(13) . . ?
C5 N1 Pd1 115.1(10) . . ?
C6 C11 Pd1 112.2(10) . . ?
C10 C11 Pd1 127.9(11) . . ?
C10 C11 C6 119.9(13) . . ?
C6 N1A Pd1 112.2(10) . . ?
C10 N1A Pd1 127.9(11) . . ?
C10 N1A C6 119.9(13) . . ?
C1 C11A Pd1 125.2(10) . . ?
C1 C11A C5 119.7(13) . . ?
C5 C11A Pd1 115.1(10) . . ?
N2 K1 N2 110.1(4) . 3_666 ?
N2 K1 N2 92.2(4) 2_645 3_666 ?
N2 K1 N2 157.6(3) . 2_645 ?
N2 K1 N3 97.5(4) 2_645 2_645 ?
N2 K1 N3 82.7(4) 3_666 2_645 ?
N2 K1 N3 83.4(4) . 2_645 ?
N2 K1 C12 123.6(4) . 3_666 ?
N2 K1 C12 22.5(3) 2_645 2_645 ?
N2 K1 C12 18.3(3) 3_666 3_666 ?
N2 K1 C12 77.6(4) 2_645 3_666 ?
N2 K1 C12 151.8(5) . 2_645 ?
N2 K1 C12 85.6(4) 3_666 2_645 ?
N2 K1 C13 79.9(4) 3_666 2_645 ?
N2 K1 C13 76.9(4) 2_645 2_645 ?
N2 K1 C13 103.9(4) . 2_645 ?
N2 K1 K1 64.0(3) 2_645 4_566 ?
N2 K1 K1 44.0(3) 2_645 4_565 ?
N2 K1 K1 135.2(3) . 4_566 ?
N2 K1 K1 58.3(3) . 3_666 ?
N2 K1 K1 136.2(3) 3_666 4_565 ?
N2 K1 K1 143.9(5) 2_645 3_666 ?
N2 K1 K1 51.8(3) 3_666 3_666 ?
N2 K1 K1 113.7(3) . 4_565 ?
N2 K1 K1 42.9(2) 3_666 4_566 ?
N2 K1 O1 87.3(7) . 4_565 ?
N3 K1 C12 74.0(4) 2_645 3_666 ?
N3 K1 C13 20.9(3) 2_645 2_645 ?
N3 K1 K1 116.9(3) 2_645 4_566 ?
N3 K1 K1 77.8(3) 2_645 3_666 ?
N3 K1 K1 100.5(3) 2_645 4_565 ?
C12 K1 N3 75.3(4) 2_645 2_645 ?
C12 K1 C12 68.0(3) 2_645 3_666 ?
C12 K1 C13 54.6(4) 2_645 2_645 ?
C12 K1 K1 120.8(3) 3_666 4_565 ?
C12 K1 K1 44.0(2) 3_666 4_566 ?
C12 K1 K1 72.1(3) 2_645 4_566 ?
C12 K1 K1 131.9(4) 2_645 3_666 ?
C12 K1 K1 54.2(3) 2_645 4_565 ?
C13 K1 C12 66.0(3) 2_645 3_666 ?
C13 K1 K1 88.3(3) 2_645 4_565 ?
C13 K1 K1 103.6(3) 2_645 4_566 ?
C13 K1 K1 92.4(3) 2_645 3_666 ?
O1 K1 N2 109.9(7) . . ?
N2 K1A N2 109.9(4) . 3_665 ?
N2 K1A N2 157.6(3) . 2_645 ?
N2 K1A N2 92.4(4) 2_645 3_665 ?
N2 K1A N3 82.2(4) 3_665 2_645 ?
N2 K1A N3 83.4(4) . 2_645 ?
N2 K1A N3 97.1(4) 2_645 2_645 ?
N2 K1A C12 22.4(3) 2_645 2_645 ?
N2 K1A C12 151.8(5) . 2_645 ?
N2 K1A C12 85.4(4) 3_665 2_645 ?
N2 K1A C13 103.9(4) . 2_645 ?
N2 K1A C13 76.7(4) 2_645 2_645 ?
N2 K1A C13 79.1(4) 3_665 2_645 ?
N2 K1A K1A 43.7(3) 2_645 4_566 ?
N2 K1A K1A 43.0(2) 3_665 4_565 ?
N2 K1A K1A 135.0(4) . 4_565 ?
N2 K1A K1A 136.1(3) 3_665 4_566 ?
N2 K1A K1A 58.1(3) . 3_665 ?
N2 K1A K1A 64.4(3) 2_645 4_565 ?
N2 K1A K1A 144.0(5) 2_645 3_665 ?
N2 K1A K1A 114.0(3) . 4_566 ?
N2 K1A K1A 51.8(3) 3_665 3_665 ?
N2 K1A O1A 109.6(7) . 4_565 ?
N2 K1A O1A 88.0(7) . . ?
N3 K1A C13 20.9(3) 2_645 2_645 ?
N3 K1A K1A 116.7(3) 2_645 4_565 ?
N3 K1A K1A 100.6(3) 2_645 4_566 ?
N3 K1A K1A 77.4(3) 2_645 3_665 ?
C12 K1A N3 75.1(4) 2_645 2_645 ?
C12 K1A C13 54.4(4) 2_645 2_645 ?
C12 K1A K1A 131.6(4) 2_645 3_665 ?
C12 K1A K1A 54.3(3) 2_645 4_566 ?
C12 K1A K1A 72.2(3) 2_645 4_565 ?
C13 K1A K1A 88.6(3) 2_645 4_566 ?
C13 K1A K1A 103.3(3) 2_645 4_565 ?
C13 K1A K1A 91.8(4) 2_645 3_665 ?
O1A K1A O1A 74.3(5) 4_565 . ?
K1A O1A K1A 101.1(8) 4_566 . ?

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
C1 C2 C3 C4 -2(3) . . . . ?
C2 C1 N1 Pd1 -180.0(12) . . . . ?
C2 C1 N1 C5 -1(2) . . . . ?
C2 C1 C11A Pd1 -180.0(12) . . . . ?
C2 C1 C11A C5 -1(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 F2A 180(3) . . . . ?
C3 C4 C5 C6 -179.8(17) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C3 C4 C5 C11A 1(3) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C11 -179.3(15) . . . . ?
C4 C5 C6 N1A -179.3(15) . . . . ?
C4 C5 N1 Pd1 178.8(12) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C4 C5 C11A Pd1 178.8(12) . . . . ?
C4 C5 C11A C1 -1(2) . . . . ?
C5 C6 C7 C8 -178.8(15) . . . . ?
C5 C6 C7 F2 0(2) . . . . ?
C5 C6 C11 Pd1 0.4(15) . . . . ?
C5 C6 C11 C10 179.0(13) . . . . ?
C5 C6 N1A Pd1 0.4(15) . . . . ?
C5 C6 N1A C10 179.0(13) . . . . ?
C6 C5 N1 Pd1 -0.8(15) . . . . ?
C6 C5 N1 C1 179.7(12) . . . . ?
C6 C5 C11A Pd1 -0.8(15) . . . . ?
C6 C5 C11A C1 179.7(12) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C6 C11 Pd1 179.7(10) . . . . ?
C7 C6 C11 C10 -1.7(19) . . . . ?
C7 C6 N1A Pd1 179.7(10) . . . . ?
C7 C6 N1A C10 -1.7(19) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C7 C8 C9 F1 179.8(17) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C8 C9 C10 N1A -3(3) . . . . ?
C9 C10 C11 Pd1 -179.5(11) . . . . ?
C9 C10 C11 C6 2(2) . . . . ?
C9 C10 N1A Pd1 -179.5(11) . . . . ?
C9 C10 N1A C6 2(2) . . . . ?
F1 C9 C10 C11 -179.7(16) . . . . ?
F2 C7 C8 C9 178.7(14) . . . . ?
N1 C1 C2 C3 2(3) . . . . ?
N1 C5 C6 C7 -178.9(13) . . . . ?
N1 C5 C6 C11 0.3(17) . . . . ?
C11 C6 C7 C8 2(2) . . . . ?
C11 C6 C7 F2 -179.1(12) . . . . ?
F1A C2 C3 C4 -176(4) . . . . ?
F2A C4 C5 C6 1(3) . . . . ?
F2A C4 C5 C11A -179(2) . . . . ?
N1A C6 C7 C8 2(2) . . . . ?
C11A C1 C2 C3 2(3) . . . . ?
C11A C1 C2 F1A 177(4) . . . . ?
C11A C5 C6 C7 -178.9(13) . . . . ?
C11A C5 C6 N1A 0.3(17) . . . . ?
K1 N2 C12 K1 91.0(6) 3_666 . . 2_655 ?
K1 N2 C12 K1 -91.0(6) 2_655 . . 3_666 ?
K1 N2 C12 K1 79.8(17) . . . 3_666 ?
K1 N2 C12 K1 170.8(18) . . . 2_655 ?
K1A N2 C12 K1A -91.1(6) 3_665 . . 2_655 ?
K1A N2 C12 K1A -172.8(18) . . . 2_655 ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.655

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_210K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02444 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Pt-dFppy_130K
_database_code_depnum_ccdc_archive 'CCDC 2357843'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C H N O F'
_chemical_oxdiff_usercomment     130K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8291(14)
_cell_length_b                   10.1978(7)
_cell_length_c                   6.5967(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.736(7)
_cell_angle_gamma                90
_cell_volume                     1329.39(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2573
_cell_measurement_temperature    130
_cell_measurement_theta_max      75.4680
_cell_measurement_theta_min      4.3530
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.073
_exptl_absorpt_coefficient_mu    22.805
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -1 0.0042
-3 3 -4 0.1316
2 7 0 0.0401
3 -3 4 0.0547
12 2 0 0.0222
-12 -2 0 0.0097

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8468 -6.4902 -0.5439 0.8466 -0.3005 0.4392
-2.5893 2.9194 -3.6599 0.0266 -0.3538 -0.9349
1.9368 6.5437 0.1052 -0.8001 0.2828 -0.5291
2.6013 -2.9169 3.6595 -0.0267 0.3547 0.9346
11.9316 2.4800 -0.4072 -0.0738 0.9338 -0.3502
-12.1768 -2.0095 -0.1496 0.0769 -0.9758 0.2049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7061
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         4.475
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -1.00   0.50    5.48    --   41.93 -77.00 107.00   58
  2  ω      3.00  69.00   0.50    5.48    --   41.93 -77.00 107.00  132
  3  ω     62.00 136.00   0.50    7.45    --  108.01 -77.00 107.00  148
  4  ω     91.00 129.00   0.50    7.45    --  108.01  45.00 -30.00   76
  5  ω    148.00 175.00   0.50    7.45    --  108.01  45.00 -30.00   54
  6  ω    142.00 168.00   0.50    7.45    --  108.01  77.00-125.00   52
  7  ω     86.00 112.00   0.50    7.45    --  108.01  77.00-125.00   52
  8  ω     74.00 107.00   0.50    5.48    --   41.93 125.00 -90.00   66
  9  ω     14.00 100.00   0.50    5.48    --   41.93  77.00-125.00  172
 10  ω     32.00  76.00   0.50    7.45    --  108.01 -45.00  90.00   88
 11  ω     36.00  75.00   0.50    7.45    --  108.01 -45.00 150.00   78
 12  ω     31.00  65.00   0.50    7.45    --  108.01 -30.00  90.00   68
 13  ω     30.00  65.00   0.50    7.45    --  108.01 -30.00  30.00   70
 14  ω     45.00  78.00   0.50    7.45    --  108.01 -45.00   0.00   66
 15  ω     58.00  90.00   0.50    7.45    --  108.01 -94.00 -60.00   64
 16  ω     40.00  71.00   0.50    7.45    --  108.01 -45.00-120.00   62
 17  ω     30.00  58.00   0.50    7.45    --  108.01 -30.00-150.00   56
 18  ω     33.00  76.00   0.50    7.45    --  108.01 -45.00-150.00   86
 19  ω     32.00  57.00   0.50    7.45    --  108.01 -45.00 -60.00   50
 20  ω     31.00  60.00   0.50    7.45    --  108.01 -30.00 -60.00   58
 21  ω     31.00  56.00   0.50    7.45    --  108.01 -30.00 120.00   50
 22  ω     78.00 104.00   0.50    5.48    --   41.93 125.00  90.00   52
 23  ω    -64.00 -28.00   0.50    7.45    --  -84.50  30.00  90.00   72
 24  ω    -55.00 -18.00   0.50    7.45    --  -84.50  30.00  30.00   74
 25  ω    -93.00 -68.00   0.50    5.48    --  -41.93 -57.00  90.00   50
 26  ω   -147.00-121.00   0.50    7.45    --  -84.50 -77.00 107.00   52
 27  ω    -86.00 -61.00   0.50    7.45    --  -84.50  77.00-125.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157713000
_diffrn_orient_matrix_UB_12      -0.1250342000
_diffrn_orient_matrix_UB_13      -0.1181705000
_diffrn_orient_matrix_UB_21      0.0761572000
_diffrn_orient_matrix_UB_22      0.0197300000
_diffrn_orient_matrix_UB_23      0.0585231000
_diffrn_orient_matrix_UB_31      -0.0056268000
_diffrn_orient_matrix_UB_32      -0.0823056000
_diffrn_orient_matrix_UB_33      0.1937839000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2068
_reflns_number_total             2407
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.224
_refine_diff_density_min         -4.534
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+105.3724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C13 \\sim N3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 C11, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(K1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C4(H4), C3(H3), C2(H2), C1(H1)
5.b Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C7,C6), N1(C5,C4,C3,C2,C1)
;
_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 0.29708(4) 0.75133(8) 0.69919(12) 0.0309(3) Uani 1 1 d . . . . .
K1A K 0.5052(5) 0.3832(10) 0.692(5) 0.046(6) Uani 0.51(5) 1 d . . P A 2
F1 F 0.0833(7) 1.0860(16) 0.643(2) 0.065(4) Uani 1 1 d . . . . .
N2 N 0.4429(8) 0.6223(19) 0.734(3) 0.045(4) Uani 1 1 d . U . . .
F2 F 0.0372(7) 0.6352(14) 0.628(2) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.3366(10) 0.933(2) 0.714(3) 0.034(4) Uani 1 1 d . U . . .
C11 C 0.1979(4) 0.8123(11) 0.6716(19) 0.028(3) Uani 1 1 d G . . . .
C10 C 0.1744(6) 0.9407(10) 0.668(2) 0.035(4) Uani 1 1 d G . . . .
H10 H 0.205546 1.011654 0.676328 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1052(6) 0.9654(10) 0.654(2) 0.047(5) Uani 1 1 d G . . . .
C8 C 0.0596(4) 0.8616(14) 0.642(2) 0.043(4) Uani 1 1 d G . . . .
H8 H 0.012317 0.878440 0.631888 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0832(5) 0.7332(12) 0.645(2) 0.041(4) Uani 1 1 d G . . . .
C6 C 0.1523(6) 0.7085(9) 0.660(2) 0.030(3) Uani 1 1 d G . . . .
O1 O 0.415(3) 0.267(5) 0.515(8) 0.037(11) Uani 0.49(5) 1 d . . P A 1
N1 N 0.2492(6) 0.5727(10) 0.6860(18) 0.036(3) Uani 1 1 d G . . . .
C5 C 0.1788(6) 0.5753(11) 0.667(2) 0.039(4) Uani 1 1 d G . . . .
C4 C 0.1425(5) 0.4586(14) 0.656(2) 0.048(5) Uani 1 1 d G . . . .
H4 H 0.094425 0.460453 0.642588 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1765(7) 0.3393(11) 0.665(2) 0.051(5) Uani 1 1 d G . . . .
H3 H 0.151615 0.259530 0.657192 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2468(7) 0.3366(10) 0.684(2) 0.050(5) Uani 1 1 d G . . . .
H2 H 0.269999 0.255041 0.689838 0.060 Uiso 1 1 calc R U . . .
C1 C 0.2831(5) 0.4533(12) 0.6946(19) 0.040(4) Uani 1 1 d G . . . .
H1 H 0.331195 0.451475 0.707881 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3903(10) 0.669(2) 0.723(3) 0.038(4) Uani 1 1 d . U . . .
N3 N 0.3584(9) 1.0330(18) 0.712(3) 0.042(4) Uani 1 1 d . U . . .
K1 K 0.5049(6) 0.3824(11) 0.815(5) 0.044(6) Uani 0.49(5) 1 d . . P A 1
O1A O 0.415(3) 0.232(6) 0.443(8) 0.043(11) Uani 0.51(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 2.01(2) . ?
Pt1 C11 2.055(8) . ?
Pt1 N1 2.053(9) . ?
Pt1 C12 2.02(2) . ?
K1A K1A 4.273(13) 4_566 ?
K1A K1A 4.73(6) 3_667 ?
K1A K1A 4.273(13) 4_565 ?
K1A K1A 3.47(6) 3_666 ?
K1A N2 3.07(4) 3_666 ?
K1A N2 2.76(2) . ?
K1A N2 2.88(2) 2_646 ?
K1A C13 3.19(2) 2_646 ?
K1A C12 3.03(2) 2_646 ?
K1A N3 3.12(2) 2_646 ?
K1A O1A 2.79(5) . ?
K1A O1A 2.79(4) 4_566 ?
F1 C9 1.304(17) . ?
N2 C12 1.14(3) . ?
N2 K1 2.88(2) 2_656 ?
N2 K1 2.77(2) . ?
N2 K1 3.07(4) 3_667 ?
F2 C7 1.351(16) . ?
C13 N3 1.11(3) . ?
C13 K1 3.21(2) 2_656 ?
C11 C10 1.3900 . ?
C11 C6 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.456(14) . ?
O1 K1 2.76(5) 4_565 ?
O1 K1 2.81(5) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C12 K1 3.03(2) 2_656 ?
N3 K1 3.13(2) 2_656 ?
K1 K1 4.78(6) 3_666 ?
K1 K1 4.263(14) 4_565 ?
K1 K1 3.44(5) 3_667 ?
K1 K1 4.263(14) 4_566 ?

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
C13 Pt1 C11 95.3(6) . . ?
C13 Pt1 N1 175.4(7) . . ?
C13 Pt1 C12 91.5(8) . . ?
N1 Pt1 C11 80.2(5) . . ?
C12 Pt1 C11 173.2(7) . . ?
C12 Pt1 N1 93.1(7) . . ?
N2 K1A K1A 111.1(12) 2_646 3_667 ?
N2 K1A K1A 42.3(4) 3_666 4_565 ?
N2 K1A K1A 131.9(8) . 4_565 ?
N2 K1A K1A 61.4(8) 2_646 4_565 ?
N2 K1A K1A 117.2(8) . 4_566 ?
N2 K1A K1A 135.7(5) 3_666 4_566 ?
N2 K1A K1A 45.9(8) 2_646 4_566 ?
N2 K1A K1A 146.8(6) 3_666 3_667 ?
N2 K1A K1A 54.3(5) . 3_667 ?
N2 K1A K1A 139.2(14) 2_646 3_666 ?
N2 K1A K1A 49.4(9) 3_666 3_666 ?
N2 K1A K1A 57.7(5) . 3_666 ?
N2 K1A N2 89.8(7) 2_646 3_666 ?
N2 K1A N2 107.1(10) . 3_666 ?
N2 K1A N2 163.1(13) . 2_646 ?
N2 K1A C13 106.4(6) . 2_646 ?
N2 K1A C13 77.3(6) 2_646 2_646 ?
N2 K1A C13 77.5(6) 3_666 2_646 ?
N2 K1A C12 157.5(11) . 2_646 ?
N2 K1A C12 22.2(5) 2_646 2_646 ?
N2 K1A N3 97.3(6) 2_646 2_646 ?
N2 K1A N3 86.3(6) . 2_646 ?
N2 K1A N3 81.1(6) 3_666 2_646 ?
N2 K1A O1A 89.9(15) . 4_566 ?
N2 K1A O1A 106.1(14) . . ?
C13 K1A K1A 90.7(6) 2_646 4_566 ?
C13 K1A K1A 100.9(6) 2_646 4_565 ?
C13 K1A K1A 91.9(6) 2_646 3_666 ?
C13 K1A K1A 82.2(7) 2_646 3_667 ?
C12 K1A K1A 129.0(11) 2_646 3_666 ?
C12 K1A K1A 69.0(7) 2_646 4_565 ?
C12 K1A K1A 56.1(7) 2_646 4_566 ?
C12 K1A K1A 106.3(11) 2_646 3_667 ?
C12 K1A N2 83.2(7) 2_646 3_666 ?
C12 K1A C13 55.3(6) 2_646 2_646 ?
C12 K1A N3 75.4(6) 2_646 2_646 ?
N3 K1A K1A 79.1(5) 2_646 3_666 ?
N3 K1A K1A 102.1(6) 2_646 4_566 ?
N3 K1A K1A 114.3(6) 2_646 4_565 ?
N3 K1A K1A 71.2(6) 2_646 3_667 ?
N3 K1A C13 20.3(5) 2_646 2_646 ?
O1A K1A O1A 73.0(10) 4_566 . ?
C12 N2 K1A 141.1(16) . . ?
C12 N2 K1A 86.2(15) . 2_656 ?
C12 N2 K1A 108.7(16) . 3_666 ?
C12 N2 K1 140.4(17) . . ?
C12 N2 K1 107.5(16) . 3_667 ?
C12 N2 K1 86.5(15) . 2_656 ?
K1 N2 K1A 89.1(10) . 3_666 ?
K1 N2 K1A 16.2(3) 2_656 2_656 ?
K1 N2 K1A 76.4(8) 2_656 3_666 ?
K1 N2 K1A 129.5(7) . 2_656 ?
K1 N2 K1 72.0(9) . 3_667 ?
K1 N2 K1 132.7(6) . 2_656 ?
K1 N2 K1 91.5(8) 2_656 3_667 ?
Pt1 C13 K1A 103.8(7) . 2_656 ?
Pt1 C13 K1 103.4(7) . 2_656 ?
N3 C13 Pt1 176.8(19) . . ?
N3 C13 K1A 76.7(14) . 2_656 ?
N3 C13 K1 76.2(14) . 2_656 ?
C10 C11 Pt1 127.2(6) . . ?
C10 C11 C6 120.0 . . ?
C6 C11 Pt1 112.8(6) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
F1 C9 C10 119.8(11) . . ?
F1 C9 C8 120.2(11) . . ?
C8 C9 C10 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
F2 C7 C8 118.1(10) . . ?
F2 C7 C6 121.9(10) . . ?
C8 C7 C6 120.0 . . ?
C11 C6 C5 118.5(9) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 121.5(9) . . ?
K1 O1 K1 99.9(19) 4_565 . ?
C5 N1 Pt1 116.3(7) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Pt1 123.7(7) . . ?
N1 C5 C6 112.2(9) . . ?
N1 C5 C4 120.0 . . ?
C4 C5 C6 127.8(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
Pt1 C12 K1A 108.9(9) . 2_656 ?
Pt1 C12 K1 109.0(9) . 2_656 ?
N2 C12 Pt1 179(2) . . ?
N2 C12 K1A 71.7(13) . 2_656 ?
N2 C12 K1 71.3(13) . 2_656 ?
C13 N3 K1A 83.0(14) . 2_656 ?
C13 N3 K1 83.6(14) . 2_656 ?
N2 K1 N2 89.9(7) 2_646 3_667 ?
N2 K1 N2 108.0(9) . 3_667 ?
N2 K1 N2 162.1(13) . 2_646 ?
N2 K1 C13 78.8(6) 3_667 2_646 ?
N2 K1 C13 77.1(6) 2_646 2_646 ?
N2 K1 C13 105.7(7) . 2_646 ?
N2 K1 O1 89.4(13) . . ?
N2 K1 C12 156.0(12) . 2_646 ?
N2 K1 C12 22.2(5) 2_646 2_646 ?
N2 K1 N3 85.9(6) . 2_646 ?
N2 K1 N3 97.2(7) 2_646 2_646 ?
N2 K1 N3 80.7(6) 3_667 2_646 ?
N2 K1 K1 53.4(5) . 3_666 ?
N2 K1 K1 46.1(8) 2_646 4_565 ?
N2 K1 K1 42.4(4) 3_667 4_566 ?
N2 K1 K1 146.7(6) 3_667 3_666 ?
N2 K1 K1 58.1(5) . 3_667 ?
N2 K1 K1 116.0(8) . 4_565 ?
N2 K1 K1 139.8(13) 2_646 3_667 ?
N2 K1 K1 135.9(6) 3_667 4_565 ?
N2 K1 K1 49.9(8) 3_667 3_667 ?
N2 K1 K1 110.8(12) 2_646 3_666 ?
N2 K1 K1 132.9(8) . 4_566 ?
N2 K1 K1 61.6(8) 2_646 4_566 ?
C13 K1 K1 102.0(6) 2_646 4_566 ?
C13 K1 K1 89.6(6) 2_646 4_565 ?
C13 K1 K1 80.8(7) 2_646 3_666 ?
C13 K1 K1 92.5(6) 2_646 3_667 ?
O1 K1 N2 75.4(11) . 2_646 ?
O1 K1 N2 106.6(14) 4_566 . ?
O1 K1 N2 78.3(12) 4_566 2_646 ?
O1 K1 N2 73.0(12) 4_566 3_667 ?
O1 K1 N2 145.0(13) . 3_667 ?
O1 K1 C13 142.2(13) 4_566 2_646 ?
O1 K1 C13 126.4(13) . 2_646 ?
O1 K1 O1 73.1(12) 4_566 . ?
O1 K1 C12 96.7(13) 4_566 2_646 ?
O1 K1 C12 92.3(11) . 2_646 ?
O1 K1 N3 153.2(13) 4_566 2_646 ?
O1 K1 N3 131.8(14) . 2_646 ?
O1 K1 K1 103.8(12) . 4_566 ?
O1 K1 K1 136.3(11) . 3_667 ?
O1 K1 K1 93.5(12) 4_566 4_565 ?
O1 K1 K1 39.6(10) . 4_565 ?
O1 K1 K1 67.7(13) . 3_666 ?
O1 K1 K1 40.5(11) 4_566 4_566 ?
O1 K1 K1 135.2(12) 4_566 3_666 ?
O1 K1 K1 88.2(15) 4_566 3_667 ?
C12 K1 N2 83.7(7) 2_646 3_667 ?
C12 K1 C13 55.1(6) 2_646 2_646 ?
C12 K1 N3 75.2(6) 2_646 2_646 ?
C12 K1 K1 105.5(11) 2_646 3_666 ?
C12 K1 K1 55.9(7) 2_646 4_565 ?
C12 K1 K1 69.7(7) 2_646 4_566 ?
C12 K1 K1 129.6(10) 2_646 3_667 ?
N3 K1 C13 20.2(5) 2_646 2_646 ?
N3 K1 K1 102.2(6) 2_646 4_565 ?
N3 K1 K1 71.3(6) 2_646 3_666 ?
N3 K1 K1 78.4(5) 2_646 3_667 ?
N3 K1 K1 114.2(6) 2_646 4_566 ?
K1 K1 K1 101.4(5) 4_566 4_565 ?
K1 K1 K1 170.5(6) 4_566 3_666 ?
K1 K1 K1 105.5(6) 3_667 3_666 ?
K1 K1 K1 83.6(8) 3_667 4_566 ?
K1 K1 K1 174.1(7) 3_667 4_565 ?
K1 K1 K1 69.4(4) 4_565 3_666 ?
K1A O1A K1A 99.9(16) 4_565 . ?

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 C11 C10 C9 -178.4(9) . . . . ?
Pt1 C11 C6 C7 178.6(8) . . . . ?
Pt1 C11 C6 C5 -0.5(11) . . . . ?
Pt1 N1 C5 C6 -0.2(10) . . . . ?
Pt1 N1 C5 C4 179.8(8) . . . . ?
Pt1 N1 C1 C2 -179.8(9) . . . . ?
K1A N2 C12 K1A -90.6(11) 3_666 . . 2_656 ?
K1A N2 C12 K1A -176(3) . . . 2_656 ?
F1 C9 C8 C7 177.5(16) . . . . ?
F2 C7 C6 C11 178.0(14) . . . . ?
F2 C7 C6 C5 -2.8(14) . . . . ?
C11 C10 C9 F1 -177.5(16) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C6 C5 N1 0.5(12) . . . . ?
C11 C6 C5 C4 -179.5(8) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C10 C11 C6 C5 -179.2(13) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 F2 -178.1(13) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C8 C7 C6 C5 179.1(13) . . . . ?
C7 C6 C5 N1 -178.7(7) . . . . ?
C7 C6 C5 C4 1.3(15) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C5 C4 C3 180.0(14) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C6 -180.0(12) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
K1 N2 C12 K1 90.5(10) 3_667 . . 2_656 ?
K1 N2 C12 K1 173(3) . . . 2_656 ?

_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 2.136
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_Pd-dFppy_100K
_database_code_depnum_ccdc_archive 'CCDC 2357838'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C13 N3 H6 F2 O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6899(11)
_cell_length_b                   10.2547(5)
_cell_length_c                   6.6369(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.829(5)
_cell_angle_gamma                90
_cell_volume                     1335.33(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.1340
_cell_measurement_theta_min      2.2160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -4 0.1809
4 -6 0 0.0019
1 0 -4 0.1884
-11 -3 0 0.0382
-1 0 4 0.2223
11 3 0 0.0212
-4 6 0 0.0475
-4 6 0 0.0420

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.6864 -0.9078 -3.9647 -0.0606 0.0387 0.9974
4.0773 -6.2618 0.3276 0.8526 -0.5226 0.0089
0.9131 -0.3649 -4.3013 -0.2210 -0.2901 0.9311
-11.4794 -2.8360 -0.2009 0.5475 0.7124 0.4391
-1.0569 0.3299 4.3028 0.2280 0.2992 -0.9265
11.4794 2.8360 0.2009 -0.5475 -0.7124 -0.4391
-3.9367 6.3090 -0.1694 -0.8516 0.5219 -0.0489
-3.8195 6.3397 -0.0396 -0.8497 0.5209 -0.0814

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6944
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         4.507
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -8.00   0.50    2.02    --  -42.55 110.00-148.00  152
  2  ω    -87.00 -19.00   0.50    3.82    --  -84.50 110.00-148.00  136
  3  ω    -31.00  -6.00   0.50    3.82    --  -84.50  30.00  60.00   50
  4  ω    -91.00 -20.00   0.50    2.02    --  -42.55 -57.00 120.00  142
  5  ω     30.00  56.00   0.50    2.02    --   42.55-110.00 117.00   52
  6  ω     59.00  86.00   0.50    2.02    --   42.55-110.00 117.00   54
  7  ω     64.00 112.00   0.50    3.82    --  109.88-110.00 117.00   96
  8  ω     91.00 117.00   0.50    3.82    --  109.88 -61.00  90.00   52
  9  ω     72.00  98.00   0.50    3.82    --  109.88 -94.00 -30.00   52
 10  ω     42.00 109.00   0.50    3.82    --  109.88 -94.00   0.00  134
 11  ω     41.00  77.00   0.50    3.82    --  109.88 -45.00 -30.00   72
 12  ω     34.00  65.00   0.50    3.82    --  109.88 -30.00   0.00   62
 13  ω     31.00  58.00   0.50    3.82    --  109.88 -30.00 -60.00   54
 14  ω     33.00  66.00   0.50    3.82    --  109.88 -30.00-120.00   66
 15  ω     45.00  72.00   0.50    3.82    --  109.88 -45.00-180.00   54
 16  ω     34.00  66.00   0.50    3.82    --  109.88 -30.00-150.00   64
 17  ω     35.00  64.00   0.50    3.82    --  109.88 -30.00 -90.00   58
 18  ω     33.00  64.00   0.50    3.82    --  109.88 -30.00-180.00   62
 19  ω    109.00 160.00   0.50    3.82    --  109.88 110.00-148.00  102
 20  ω     74.00 114.00   0.50    2.02    --   42.55 125.00   0.00   80
 21  ω     72.00 115.00   0.50    2.02    --   42.55 125.00-180.00   86
 22  ω     32.00  58.00   0.50    3.82    --  109.88 -30.00  60.00   52
 23  ω     33.00  66.00   0.50    3.82    --  109.88 -30.00 120.00   66
 24  ω     46.00  81.00   0.50    3.82    --  109.88 -61.00  90.00   70
 25  ω     45.00  70.00   0.50    3.82    --  109.88 -45.00 150.00   50
 26  ω     32.00  63.00   0.50    3.82    --  109.88 -30.00 150.00   62
 27  ω    -98.00 -70.00   0.50    2.02    --  -42.55-125.00-180.00   56
 28  ω   -144.00-119.00   0.50    3.82    --  -84.50-110.00 117.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136964000
_diffrn_orient_matrix_UB_12      -0.1419021000
_diffrn_orient_matrix_UB_13      0.0605157000
_diffrn_orient_matrix_UB_21      -0.0724951000
_diffrn_orient_matrix_UB_22      0.0388001000
_diffrn_orient_matrix_UB_23      0.0487557000
_diffrn_orient_matrix_UB_31      -0.0268887000
_diffrn_orient_matrix_UB_32      -0.0304187000
_diffrn_orient_matrix_UB_33      -0.2196038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2410
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.1091
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+87.8158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C11A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim F1A \\sim F2A \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim F1 \\sim F2: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C11A, C1, C2, C3, C4, C5, F1A, F2A, C6, C7, C8, C9, C10, C11, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1B)=Sof(H7)=Sof(H9)=Sof(H10A)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1A)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10A)
;
_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
Pd1 Pd 0.70364(6) 0.24772(12) 0.80038(16) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.5557(8) 0.3787(14) 0.765(2) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.6408(8) -0.0371(14) 0.786(2) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.7195(10) 0.5403(17) 0.804(2) 0.032(3) Uani 1 1 d . U . . .
H1A H 0.671124 0.541878 0.794912 0.039 Uiso 0.788(18) 1 calc R U P A 1
H1B H 0.671124 0.541878 0.794912 0.039 Uiso 0.212(18) 1 calc R U P A 2
C2 C 0.7559(12) 0.660(2) 0.810(3) 0.050(4) Uani 1 1 d . U . . .
H2 H 0.731966 0.740237 0.797678 0.060 Uiso 0.788(18) 1 calc R U P A 1
C3 C 0.8267(12) 0.659(2) 0.833(4) 0.056(5) Uani 1 1 d . U . . .
H3 H 0.852280 0.737725 0.841567 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8585(12) 0.537(2) 0.844(3) 0.049(4) Uani 1 1 d . U . . .
H4 H 0.906802 0.532703 0.861481 0.059 Uiso 0.788(18) 1 calc R U P A 1
C5 C 0.8226(9) 0.4231(19) 0.832(2) 0.033(3) Uani 1 1 d . U . . .
C6 C 0.8482(9) 0.2879(19) 0.837(2) 0.031(3) Uani 1 1 d . U . . .
C7 C 0.9181(9) 0.255(2) 0.851(2) 0.037(3) Uani 1 1 d . U . . .
H7 H 0.950030 0.324559 0.853517 0.044 Uiso 0.212(18) 1 calc R U P A 2
C8 C 0.9424(9) 0.135(2) 0.860(3) 0.036(3) Uani 1 1 d . U . . .
H8 H 0.989933 0.116921 0.876038 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8943(10) 0.037(2) 0.844(3) 0.042(4) Uani 1 1 d . U . . .
H9 H 0.910103 -0.050955 0.842784 0.051 Uiso 0.212(18) 1 calc R U P A 2
C10 C 0.8241(9) 0.0571(19) 0.830(2) 0.032(3) Uani 1 1 d . U . . .
H10 H 0.792721 -0.013407 0.823573 0.038 Uiso 0.788(18) 1 calc R U P A 1
H10A H 0.792721 -0.013407 0.823573 0.038 Uiso 0.212(18) 1 calc R U P A 2
C12 C 0.6093(8) 0.3289(19) 0.775(2) 0.029(4) Uani 1 1 d . . . . .
C13 C 0.6646(8) 0.0643(17) 0.792(2) 0.026(4) Uani 1 1 d . . . . .
F1 F 0.9171(7) -0.0840(15) 0.854(2) 0.048(4) Uani 0.788(18) 1 d . U P A 1
F2 F 0.9659(6) 0.3620(15) 0.866(2) 0.042(3) Uani 0.788(18) 1 d . U P A 1
N1 N 0.7518(8) 0.4260(15) 0.812(2) 0.030(3) Uani 0.788(18) 1 d . . P A 1
C11 C 0.8030(8) 0.1830(17) 0.825(2) 0.027(3) Uani 0.788(18) 1 d . U P A 1
F1A F 0.733(3) 0.756(6) 0.832(8) 0.057(12) Uani 0.212(18) 1 d . U P A 2
F2A F 0.934(3) 0.506(6) 0.873(8) 0.053(12) Uani 0.212(18) 1 d . U P A 2
N1A N 0.8030(8) 0.1830(17) 0.825(2) 0.027(3) Uani 0.212(18) 1 d . . P A 2
C11A C 0.7518(8) 0.4260(15) 0.812(2) 0.030(3) Uani 0.212(18) 1 d . U P A 2
K1 K 0.4955(4) 0.6179(7) 0.6733(15) 0.029(3) Uani 0.490(18) 1 d . . P B 3
O1 O 0.5835(14) 0.774(3) 0.476(4) 0.033(7) Uani 0.490(18) 1 d . . P B 3
K1A K 0.4958(4) 0.6181(7) 0.8234(16) 0.033(3) Uani 0.510(18) 1 d . . P B 4
O1A O 0.5858(13) 0.727(3) 0.569(4) 0.034(7) Uani 0.510(18) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.030(16) . ?
Pd1 C13 2.031(18) . ?
Pd1 N1 2.058(16) . ?
Pd1 C11 2.059(16) . ?
Pd1 N1A 2.059(16) . ?
Pd1 C11A 2.058(16) . ?
N2 C12 1.17(2) . ?
N2 K1 2.995(19) 3_666 ?
N2 K1 2.900(16) 2_646 ?
N2 K1 2.769(16) . ?
N2 K1A 2.765(16) . ?
N2 K1A 2.996(18) 3_667 ?
N2 K1A 2.901(16) 2_646 ?
N3 C13 1.14(2) . ?
N3 K1 3.150(17) 2_646 ?
N3 K1A 3.156(17) 2_646 ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.42(3) . ?
C1 N1 1.33(2) . ?
C1 C11A 1.33(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(3) . ?
C2 F1A 1.11(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(3) . ?
C4 F2A 1.51(6) . ?
C5 C6 1.47(3) . ?
C5 N1 1.39(2) . ?
C5 C11A 1.39(2) . ?
C6 C7 1.41(2) . ?
C6 C11 1.39(2) . ?
C6 N1A 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.32(3) . ?
C7 F2 1.44(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C9 F1 1.31(2) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.36(3) . ?
C10 N1A 1.36(3) . ?
C12 K1 3.029(19) 2_646 ?
C12 K1 3.516(19) 3_666 ?
C12 K1A 3.025(19) 2_646 ?
C13 K1 3.227(18) 2_646 ?
C13 K1A 3.233(18) 2_646 ?
K1 K1 4.284(9) 4_575 ?
K1 K1 3.353(17) 3_666 ?
K1 K1 4.284(9) 4_576 ?
K1 O1 2.77(3) . ?
K1 O1 2.77(3) 4_576 ?
K1A K1A 4.943(19) 3_666 ?
K1A K1A 3.365(18) 3_667 ?
K1A K1A 4.282(9) 4_576 ?
K1A K1A 4.282(9) 4_575 ?
K1A O1A 2.78(3) . ?
K1A O1A 2.80(3) 4_576 ?

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
C12 Pd1 C13 92.0(7) . . ?
C12 Pd1 N1 93.1(7) . . ?
C12 Pd1 C11 174.6(7) . . ?
C12 Pd1 N1A 174.6(7) . . ?
C12 Pd1 C11A 93.1(7) . . ?
C13 Pd1 N1 174.8(6) . . ?
C13 Pd1 C11 93.4(7) . . ?
C13 Pd1 N1A 93.4(7) . . ?
C13 Pd1 C11A 174.8(6) . . ?
N1 Pd1 C11 81.5(6) . . ?
C11A Pd1 N1A 81.5(6) . . ?
C12 N2 K1 106.8(12) . 3_666 ?
C12 N2 K1 140.2(13) . . ?
C12 N2 K1 84.9(12) . 2_646 ?
C12 N2 K1A 84.7(12) . 2_646 ?
C12 N2 K1A 109.0(12) . 3_667 ?
C12 N2 K1A 140.7(13) . . ?
C13 N3 K1 83.5(11) . 2_646 ?
C13 N3 K1A 83.5(11) . 2_646 ?
C2 C1 H1A 119.3 . . ?
C2 C1 H1B 119.3 . . ?
N1 C1 H1A 119.3 . . ?
N1 C1 C2 121.4(18) . . ?
C11A C1 H1B 119.3 . . ?
C11A C1 C2 121.4(18) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.1 . . ?
F1A C2 C1 124(4) . . ?
F1A C2 C3 114(4) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 117(2) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 F2A 129(3) . . ?
C5 C4 C3 122(2) . . ?
C5 C4 H4 118.8 . . ?
C5 C4 F2A 109(3) . . ?
C4 C5 C6 129.0(18) . . ?
C4 C5 N1 119.9(19) . . ?
C4 C5 C11A 119.9(19) . . ?
N1 C5 C6 111.2(15) . . ?
C11A C5 C6 111.2(15) . . ?
C7 C6 C5 123.7(17) . . ?
C11 C6 C5 120.6(15) . . ?
C11 C6 C7 115.7(17) . . ?
N1A C6 C5 120.6(15) . . ?
N1A C6 C7 115.7(17) . . ?
C6 C7 H7 117.5 . . ?
C6 C7 F2 116.7(18) . . ?
C8 C7 C6 124.9(19) . . ?
C8 C7 H7 117.5 . . ?
C8 C7 F2 118.3(16) . . ?
C7 C8 H8 122.2 . . ?
C7 C8 C9 115.6(17) . . ?
C9 C8 H8 122.2 . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124(2) . . ?
C10 C9 H9 117.8 . . ?
F1 C9 C8 116.8(17) . . ?
F1 C9 C10 118.6(19) . . ?
C9 C10 H10 121.8 . . ?
C9 C10 H10A 121.8 . . ?
C11 C10 C9 116.5(18) . . ?
C11 C10 H10 121.8 . . ?
N1A C10 C9 116.5(18) . . ?
N1A C10 H10A 121.8 . . ?
Pd1 C12 K1 127.0(7) . 3_666 ?
Pd1 C12 K1 109.0(8) . 2_646 ?
Pd1 C12 K1A 109.2(7) . 2_646 ?
N2 C12 Pd1 177.8(16) . . ?
N2 C12 K1 72.5(11) . 2_646 ?
N2 C12 K1 54.6(11) . 3_666 ?
N2 C12 K1A 72.7(11) . 2_646 ?
Pd1 C13 K1 102.1(6) . 2_646 ?
Pd1 C13 K1A 102.0(6) . 2_646 ?
N3 C13 Pd1 178.0(15) . . ?
N3 C13 K1 75.9(11) . 2_646 ?
N3 C13 K1A 75.9(11) . 2_646 ?
C1 N1 Pd1 124.3(13) . . ?
C1 N1 C5 119.6(16) . . ?
C5 N1 Pd1 116.0(12) . . ?
C6 C11 Pd1 110.7(12) . . ?
C10 C11 Pd1 126.6(13) . . ?
C10 C11 C6 122.7(16) . . ?
C6 N1A Pd1 110.7(12) . . ?
C10 N1A Pd1 126.6(13) . . ?
C10 N1A C6 122.7(16) . . ?
C1 C11A Pd1 124.3(13) . . ?
C1 C11A C5 119.6(16) . . ?
C5 C11A Pd1 116.0(12) . . ?
N2 K1 N2 92.0(5) 2_656 3_666 ?
N2 K1 N2 109.0(4) . 3_666 ?
N2 K1 N2 159.0(4) . 2_656 ?
N2 K1 N3 98.3(5) 2_656 2_656 ?
N2 K1 N3 83.5(4) . 2_656 ?
N2 K1 N3 82.5(4) 3_666 2_656 ?
N2 K1 C12 18.6(4) 3_666 3_666 ?
N2 K1 C12 85.7(5) 3_666 2_656 ?
N2 K1 C12 153.0(6) . 2_656 ?
N2 K1 C12 122.2(5) . 3_666 ?
N2 K1 C12 77.9(5) 2_656 3_666 ?
N2 K1 C12 22.6(4) 2_656 2_656 ?
N2 K1 C13 79.7(4) 3_666 2_656 ?
N2 K1 C13 103.7(5) . 2_656 ?
N2 K1 C13 78.1(5) 2_656 2_656 ?
N2 K1 K1 51.3(4) 3_666 3_666 ?
N2 K1 K1 143.3(6) 2_656 3_666 ?
N2 K1 K1 136.3(4) 3_666 4_576 ?
N2 K1 K1 134.6(4) . 4_575 ?
N2 K1 K1 57.6(4) . 3_666 ?
N2 K1 K1 63.2(4) 2_656 4_575 ?
N2 K1 K1 42.5(3) 3_666 4_575 ?
N2 K1 K1 44.3(4) 2_656 4_576 ?
N2 K1 K1 114.8(4) . 4_576 ?
N2 K1 O1 88.0(8) . 4_576 ?
N2 K1 O1 110.0(8) . . ?
N3 K1 C12 73.0(4) 2_656 3_666 ?
N3 K1 C13 20.5(4) 2_656 2_656 ?
N3 K1 K1 116.2(3) 2_656 4_575 ?
N3 K1 K1 101.4(3) 2_656 4_576 ?
N3 K1 K1 77.8(4) 2_656 3_666 ?
C12 K1 N3 76.0(5) 2_656 2_656 ?
C12 K1 C12 68.2(4) 2_656 3_666 ?
C12 K1 C13 55.6(5) 2_656 2_656 ?
C12 K1 K1 132.0(5) 2_656 3_666 ?
C12 K1 K1 44.4(3) 3_666 4_575 ?
C12 K1 K1 54.3(4) 2_656 4_576 ?
C12 K1 K1 121.3(4) 3_666 4_576 ?
C12 K1 K1 71.4(4) 2_656 4_575 ?
C13 K1 C12 65.2(4) 2_656 3_666 ?
C13 K1 K1 103.1(3) 2_656 4_575 ?
C13 K1 K1 92.0(4) 2_656 3_666 ?
C13 K1 K1 89.3(3) 2_656 4_576 ?
O1 K1 O1 74.6(6) 4_576 . ?
K1 O1 K1 101.3(9) 4_575 . ?
N2 K1A N2 159.3(4) . 2_656 ?
N2 K1A N2 92.0(5) 2_656 3_667 ?
N2 K1A N2 108.7(5) . 3_667 ?
N2 K1A N3 82.4(4) 3_667 2_656 ?
N2 K1A N3 83.4(5) . 2_656 ?
N2 K1A N3 98.1(5) 2_656 2_656 ?
N2 K1A C12 84.9(5) 3_667 2_656 ?
N2 K1A C12 153.7(6) . 2_656 ?
N2 K1A C12 22.6(4) 2_656 2_656 ?
N2 K1A C13 103.6(5) . 2_656 ?
N2 K1A C13 78.0(5) 2_656 2_656 ?
N2 K1A C13 79.5(4) 3_667 2_656 ?
N2 K1A K1A 57.5(4) . 3_667 ?
N2 K1A K1A 136.3(4) 3_667 4_575 ?
N2 K1A K1A 42.6(3) 3_667 4_576 ?
N2 K1A K1A 52.9(4) . 3_666 ?
N2 K1A K1A 143.0(5) 2_656 3_667 ?
N2 K1A K1A 63.3(4) 2_656 4_576 ?
N2 K1A K1A 108.3(5) 2_656 3_666 ?
N2 K1A K1A 51.1(4) 3_667 3_667 ?
N2 K1A K1A 134.3(4) . 4_576 ?
N2 K1A K1A 146.8(4) 3_667 3_666 ?
N2 K1A K1A 115.1(4) . 4_575 ?
N2 K1A K1A 44.3(4) 2_656 4_575 ?
N2 K1A O1A 109.3(8) . 4_576 ?
N2 K1A O1A 88.2(8) . . ?
N3 K1A C13 20.5(4) 2_656 2_656 ?
N3 K1A K1A 101.3(3) 2_656 4_575 ?
N3 K1A K1A 116.2(3) 2_656 4_576 ?
N3 K1A K1A 77.8(4) 2_656 3_667 ?
N3 K1A K1A 69.1(3) 2_656 3_666 ?
C12 K1A N3 75.9(5) 2_656 2_656 ?
C12 K1A C13 55.5(5) 2_656 2_656 ?
C12 K1A K1A 55.0(4) 2_656 4_575 ?
C12 K1A K1A 131.1(5) 2_656 3_667 ?
C12 K1A K1A 70.8(4) 2_656 4_576 ?
C12 K1A K1A 103.6(5) 2_656 3_666 ?
C13 K1A K1A 89.3(3) 2_656 4_575 ?
C13 K1A K1A 79.3(4) 2_656 3_666 ?
C13 K1A K1A 91.8(4) 2_656 3_667 ?
C13 K1A K1A 103.1(3) 2_656 4_576 ?
O1A K1A O1A 73.8(6) . 4_576 ?

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
C1 C2 C3 C4 2(3) . . . . ?
C2 C1 N1 Pd1 -179.0(14) . . . . ?
C2 C1 N1 C5 2(2) . . . . ?
C2 C1 C11A Pd1 -179.0(14) . . . . ?
C2 C1 C11A C5 2(2) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C2 C3 C4 F2A -179(3) . . . . ?
C3 C4 C5 C6 178.9(19) . . . . ?
C3 C4 C5 N1 -2(3) . . . . ?
C3 C4 C5 C11A -2(3) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C5 C6 C11 178.8(18) . . . . ?
C4 C5 C6 N1A 178.8(18) . . . . ?
C4 C5 N1 Pd1 -178.7(14) . . . . ?
C4 C5 N1 C1 1(2) . . . . ?
C4 C5 C11A Pd1 -178.7(14) . . . . ?
C4 C5 C11A C1 1(2) . . . . ?
C5 C6 C7 C8 178.6(17) . . . . ?
C5 C6 C7 F2 2(2) . . . . ?
C5 C6 C11 Pd1 0.2(18) . . . . ?
C5 C6 C11 C10 -180.0(15) . . . . ?
C5 C6 N1A Pd1 0.2(18) . . . . ?
C5 C6 N1A C10 -180.0(15) . . . . ?
C6 C5 N1 Pd1 0.8(16) . . . . ?
C6 C5 N1 C1 -179.9(14) . . . . ?
C6 C5 C11A Pd1 0.8(16) . . . . ?
C6 C5 C11A C1 -179.9(14) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C7 C6 C11 Pd1 -178.8(11) . . . . ?
C7 C6 C11 C10 1(2) . . . . ?
C7 C6 N1A Pd1 -178.8(11) . . . . ?
C7 C6 N1A C10 1(2) . . . . ?
C7 C8 C9 C10 -3(3) . . . . ?
C7 C8 C9 F1 -179.6(18) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C8 C9 C10 N1A 2(3) . . . . ?
C9 C10 C11 Pd1 178.9(12) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
C9 C10 N1A Pd1 178.9(12) . . . . ?
C9 C10 N1A C6 -1(2) . . . . ?
F1 C9 C10 C11 178.4(17) . . . . ?
F2 C7 C8 C9 -179.8(16) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
N1 C5 C6 C7 178.3(15) . . . . ?
N1 C5 C6 C11 -1(2) . . . . ?
C11 C6 C7 C8 -2(3) . . . . ?
C11 C6 C7 F2 -179.2(13) . . . . ?
F1A C2 C3 C4 169(4) . . . . ?
F2A C4 C5 C6 -2(3) . . . . ?
F2A C4 C5 C11A 178(3) . . . . ?
N1A C6 C7 C8 -2(3) . . . . ?
C11A C1 C2 C3 -3(3) . . . . ?
C11A C1 C2 F1A -169(4) . . . . ?
C11A C5 C6 C7 178.3(15) . . . . ?
C11A C5 C6 N1A -1(2) . . . . ?
K1 N2 C12 K1 -80.4(18) . . . 3_666 ?
K1 N2 C12 K1 91.8(7) 2_646 . . 3_666 ?
K1 N2 C12 K1 -91.8(7) 3_666 . . 2_646 ?
K1 N2 C12 K1 -172.2(19) . . . 2_646 ?
K1A N2 C12 K1A 91.5(7) 3_667 . . 2_646 ?
K1A N2 C12 K1A 174.9(19) . . . 2_646 ?

_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 2.291
_oxdiff_exptl_absorpt_empirical_full_min 0.555

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_100K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Pt-dFppy_100K
_database_code_depnum_ccdc_archive 'CCDC 2357844'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C13 H8 N3 O F2'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8515(6)
_cell_length_b                   10.2075(3)
_cell_length_c                   6.5701(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.710(3)
_cell_angle_gamma                90
_cell_volume                     1326.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15457
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.1900
_cell_measurement_theta_min      4.3190
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.062
_exptl_absorpt_coefficient_mu    22.849
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 6 0 0.0408
12 -3 0 0.0198
-2 -2 -4 0.0716
10 -4 -1 0.0069
-11 4 0 0.0332
-5 -6 0 0.0042
-5 1 4 0.1572
5 6 0 0.0358

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.7978 5.5838 0.2912 -0.7738 -0.4206 -0.4737
11.5871 -2.8487 0.0106 0.1743 -0.9392 0.2959
-2.2749 -2.4556 -3.8142 -0.1042 0.3478 0.9318
10.1584 -3.9728 -0.8486 0.2369 -0.8028 0.5472
-10.7819 3.6194 0.1859 -0.2606 0.8820 -0.3926
-5.0872 -6.0905 0.1471 0.8616 0.2545 0.4392
-4.5218 1.0115 4.0493 0.4208 0.1257 -0.8984
4.6355 6.1590 0.2375 -0.8178 -0.2414 -0.5224

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            34827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.470
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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     22.00 118.00   0.50    4.47    --   41.80  37.00   0.00  192
  2  ω     90.00 115.00   0.50    4.47    --   41.80  77.00 -90.00   50
  3  ω     60.00 114.00   0.50    4.47    --   41.80 144.00 -74.00  108
  4  ω    116.00 141.00   0.50    8.75    --  111.75 144.00 -74.00   50
  5  ω    120.00 177.00   0.50    8.75    --  111.75 125.00-120.00  114
  6  ω    145.00 178.00   0.50    8.75    --  111.75  77.00 -90.00   66
  7  ω    152.00 177.00   0.50    8.75    --  111.75  77.00 -60.00   50
  8  ω    148.00 176.00   0.50    8.75    --  111.75  77.00   0.00   56
  9  ω    139.00 165.00   0.50    8.75    --  111.75  61.00 -60.00   52
 10  ω    144.00 175.00   0.50    8.75    --  111.75  30.00   0.00   62
 11  ω    136.00 166.00   0.50    8.75    --  111.75  77.00  60.00   60
 12  ω    136.00 161.00   0.50    8.75    --  111.75  61.00   0.00   50
 13  ω    141.00 167.00   0.50    8.75    --  111.75  61.00 -30.00   52
 14  ω    123.00 176.00   0.50    8.75    --  111.75  30.00 -60.00  106
 15  ω    141.00 177.00   0.50    8.75    --  111.75  77.00-120.00   72
 16  ω    123.00 159.00   0.50    8.75    --  111.75  61.00-180.00   72
 17  ω     89.00 145.00   0.50    8.75    --  111.75  61.00-120.00  112
 18  ω     88.00 152.00   0.50    8.75    --  111.75  61.00 -90.00  128
 19  ω    128.00 172.00   0.50    8.75    --  111.75  77.00 -30.00   88
 20  ω    124.00 177.00   0.50    8.75    --  111.75  61.00  30.00  106
 21  ω    138.00 171.00   0.50    8.75    --  111.75 125.00  90.00   66
 22  ω    145.00 171.00   0.50    8.75    --  111.75 125.00  60.00   52
 23  ω    128.00 174.00   0.50    8.75    --  111.75  77.00 150.00   92
 24  ω    141.00 173.00   0.50    8.75    --  111.75  30.00 120.00   64
 25  ω    123.00 149.00   0.50    8.75    --  111.75  45.00  90.00   52
 26  ω    123.00 149.00   0.50    8.75    --  111.75  61.00  60.00   52
 27  ω    112.00 178.00   0.50    8.75    --  111.75  30.00  60.00  132
 28  ω    126.00 157.00   0.50    8.75    --  111.75 -15.00 -60.00   62
 29  ω     90.00 130.00   0.50    8.75    --  111.75  61.00 -60.00   80
 30  ω     89.00 132.00   0.50    8.75    --  111.75  61.00   0.00   86
 31  ω     88.00 115.00   0.50    8.75    --  111.75  77.00 -30.00   54
 32  ω     86.00 127.00   0.50    8.75    --  111.75  77.00  30.00   82
 33  ω     83.00 143.00   0.50    8.75    --  111.75  77.00   0.00  120
 34  ω     90.00 130.00   0.50    8.75    --  111.75  61.00  90.00   80
 35  ω     92.00 117.00   0.50    8.75    --  111.75  45.00  90.00   50
 36  ω     89.00 114.00   0.50    8.75    --  111.75  61.00  30.00   50
 37  ω     84.00 109.00   0.50    8.75    --  111.75  77.00  60.00   50
 38  ω     92.00 117.00   0.50    8.75    --  111.75  61.00  60.00   50
 39  ω     93.00 138.00   0.50    8.75    --  111.75  30.00   0.00   90
 40  ω     83.00 132.00   0.50    8.75    --  111.75  77.00 -60.00   98
 41  ω     90.00 117.00   0.50    8.75    --  111.75  61.00 -30.00   54
 42  ω     83.00 120.00   0.50    8.75    --  111.75  77.00 -90.00   74
 43  ω     89.00 163.00   0.50    8.75    --  111.75  61.00-150.00  148
 44  ω     85.00 116.00   0.50    8.75    --  111.75  77.00-180.00   62
 45  ω     88.00 114.00   0.50    8.75    --  111.75  61.00-180.00   52
 46  ω     84.00 126.00   0.50    8.75    --  111.75  77.00-120.00   84
 47  ω     83.00 129.00   0.50    8.75    --  111.75  77.00-150.00   92
 48  ω     43.00  76.00   0.50    8.75    --  111.75 -45.00  30.00   66
 49  ω     97.00 133.00   0.50    8.75    --  111.75 -66.00   0.28   72
 50  ω     79.00 117.00   0.50    8.75    --  111.75-126.00  39.00   76
 51  ω     88.00 117.00   0.50    8.75    --  111.75-125.00   0.00   58
 52  ω     84.00 110.00   0.50    8.75    --  111.75 -85.00 -89.55   52
 53  ω     87.00 114.00   0.50    8.75    --  111.75 -77.00 -60.00   54
 54  ω    106.00 131.00   0.50    8.75    --  111.75-144.00-128.00   50
 55  ω     87.00 117.00   0.50    8.75    --  111.75-125.00-180.00   60
 56  ω     78.00 111.00   0.50    8.75    --  111.75-125.00-150.00   66
 57  ω     56.00  81.00   0.50    8.75    --  111.75-125.00-180.00   50
 58  ω     39.00  65.00   0.50    8.75    --  111.75-125.00-150.00   52
 59  ω     46.00  95.00   0.50    8.75    --  111.75 -94.00-180.00   98
 60  ω     54.00 114.00   0.50    8.75    --  111.75-125.00 -96.59  120
 61  ω     58.00  84.00   0.50    8.75    --  111.75 -77.00 -60.00   52
 62  ω     63.00 110.00   0.50    8.75    --  111.75-125.00 -60.00   94
 63  ω     80.00 106.00   0.50    8.75    --  111.75 -77.00  30.00   52
 64  ω     58.00 110.00   0.50    8.75    --  111.75-125.00  90.00  104
 65  ω     67.00 111.00   0.50    8.75    --  111.75-125.00 150.00   88
 66  ω     79.00 105.00   0.50    8.75    --  111.75 -73.00 179.72   52
 67  ω     50.00 113.00   0.50    8.75    --  111.75-125.00  60.00  126
 68  ω     51.00  77.00   0.50    8.75    --  111.75 -66.00   0.28   52
 69  ω     39.00  64.00   0.50    8.75    --  111.75-125.00   0.00   50
 70  ω     39.00  89.00   0.50    8.75    --  111.75-125.00 -30.00  100
 71  ω     63.00 103.00   0.50    4.47    --   41.80-144.00-128.00   80
 72  ω     39.00  66.00   0.50    8.75    --  111.75 -85.00 -89.55   54
 73  ω     49.00 107.00   0.50    8.75    --  111.75 -94.00-120.00  116
 74  ω     40.00  76.00   0.50    8.75    --  111.75 -44.00  11.49   72
 75  ω     34.00 110.00   0.50    8.75    --  111.75 -15.00 -60.00  152
 76  ω     84.00 123.00   0.50    8.75    --  111.75  77.00  90.00   78
 77  ω     83.00 109.00   0.50    8.75    --  111.75  77.00 150.00   52
 78  ω     83.00 161.00   0.50    8.75    --  111.75  77.00 120.00  156
 79  ω     88.00 114.00   0.50    8.75    --  111.75 125.00  90.00   52
 80  ω     70.00 125.00   0.50    8.75    --  111.75 126.00 116.00  110
 81  ω     73.00 133.00   0.50    8.75    --  111.75 125.00  60.00  120
 82  ω     71.00 114.00   0.50    4.47    --   41.80  77.00 120.00   86
 83  ω     90.00 116.00   0.50    8.75    --  111.75  30.00 120.00   52
 84  ω     39.00  64.00   0.50    8.75    --  111.75 -30.00  30.00   50
 85  ω     36.00  61.00   0.50    8.75    --  111.75 -30.00  90.00   50
 86  ω     43.00  68.00   0.50    8.75    --  111.75 -77.00  30.00   50
 87  ω     33.00  59.00   0.50    8.75    --  111.75 -30.00 -60.00   52
 88  ω     34.00  61.00   0.50    8.75    --  111.75 -30.00 -90.00   54
 89  ω     13.00  87.00   0.50    4.47    --   41.80-126.00  39.00  148
 90  ω     42.00  77.00   0.50    8.75    --  111.75 -73.00 179.72   70
 91  ω     21.00  90.00   0.50    4.47    --   41.80  57.00 120.00  138
 92  ω     18.00  67.00   0.50    4.47    --   41.80  77.00  90.00   98
 93  ω     13.00  69.00   0.50    4.47    --   41.80  77.00  30.00  112
 94  ω     18.00  65.00   0.50    4.47    --   41.80  77.00 120.00   94
 95  ω     14.00  57.00   0.50    4.47    --   41.80  77.00 -60.00   86
 96  ω     14.00  64.00   0.50    4.47    --   41.80  77.00 -90.00  100
 97  ω     21.00 108.00   0.50    4.47    --   41.80  57.00-120.00  174
 98  ω     13.00  76.00   0.50    4.47    --   41.80  77.00-180.00  126
 99  ω    -71.00 -36.00   0.50    4.47    --  -41.80 144.00 -74.00   70
100  ω   -105.00 -78.00   0.50    4.47    --  -41.80 144.00 -74.00   54
101  ω    -80.00 -55.00   0.50    8.75    --  -84.50 -77.00 -60.00   50
102  ω    -81.00 -55.00   0.50    8.75    --  -84.50 -77.00   0.00   52
103  ω    -79.00 -53.00   0.50    8.75    --  -84.50 -82.00 -29.75   52
104  ω    -84.00 -54.00   0.50    8.75    --  -84.50 -81.00 -90.34   60
105  ω    -82.00 -53.00   0.50    8.75    --  -84.50 -82.00-142.46   58
106  ω    -81.00 -55.00   0.50    8.75    --  -84.50 -77.00-180.00   52
107  ω    -81.00 -56.00   0.50    8.75    --  -84.50 -75.00-133.28   50
108  ω    -89.00 -58.00   0.50    8.75    --  -84.50 -70.00 -81.97   62
109  ω    -88.00 -63.00   0.50    8.75    --  -84.50 -60.00 -39.22   50
110  ω    -87.00 -53.00   0.50    8.75    --  -84.50 -83.00  22.58   68
111  ω    -80.00 -55.00   0.50    8.75    --  -84.50 -78.00  79.90   50
112  ω    -80.00 -55.00   0.50    8.75    --  -84.50 -77.00 120.00   50
113  ω    -82.00 -56.00   0.50    8.75    --  -84.50 -78.00 171.14   52
114  ω    -88.00 -58.00   0.50    8.75    --  -84.50 -70.00 126.32   60
115  ω    -79.00 -53.00   0.50    8.75    --  -84.50 -83.00  70.72   52
116  ω    -82.00 -57.00   0.50    8.75    --  -84.50 -77.00  90.00   50
117  ω   -101.00 -55.00   0.50    8.75    --  -84.50 -77.00 150.00   92
118  ω   -110.00 -63.00   0.50    8.75    --  -84.50 -59.00  79.33   94
119  ω    -85.00 -60.00   0.50    8.75    --  -84.50 -77.00  30.00   50
120  ω   -115.00 -53.00   0.50    8.75    --  -84.50 -83.00  49.26  124
121  ω    -89.00 -63.00   0.50    4.47    --  -41.80-144.00-128.00   52
122  ω   -102.00 -59.00   0.50    8.75    --  -84.50 -70.00-179.04   86
123  ω   -132.00-107.00   0.50    8.75    --  -84.50-144.00-128.00   50
124  ω   -143.00 -97.00   0.50    8.75    --  -84.50 -77.00 -60.00   92
125  ω   -138.00-113.00   0.50    8.75    --  -84.50-126.00  39.00   50
126  ω   -151.00-121.00   0.50    8.75    --  -84.50 -77.00 120.00   60
127  ω   -143.00-118.00   0.50    8.75    --  -84.50 -59.00  79.33   50
128  ω   -139.00-113.00   0.50    8.75    --  -84.50 -77.00 150.00   52
129  ω   -143.00-117.00   0.50    8.75    --  -84.50 -82.00 -29.75   52
130  ω   -131.00 -54.00   0.50    8.75    --  -84.50 -80.00-104.28  154
131  ω    -96.00 -26.00   0.50    4.47    --  -41.80 126.00 116.00  140
132  ω    -89.00 -64.00   0.50    8.75    --  -84.50 126.00 116.00   50
133  ω    -99.00 -74.00   0.50    8.75    --  -84.50 144.00 -74.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0158855000
_diffrn_orient_matrix_UB_12      -0.1253599000
_diffrn_orient_matrix_UB_13      0.1174908000
_diffrn_orient_matrix_UB_21      -0.0760135000
_diffrn_orient_matrix_UB_22      0.0202803000
_diffrn_orient_matrix_UB_23      -0.0589001000
_diffrn_orient_matrix_UB_31      0.0056685000
_diffrn_orient_matrix_UB_32      -0.0815544000
_diffrn_orient_matrix_UB_33      -0.1951662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2418
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.145
_refine_diff_density_min         -3.703
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+84.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N3 \\sim C13: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N2 \\sim C12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 N3, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2), C10(H10), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 C1(N1,C5,C4,C3,C2), C11(C10,C9,C8,C7,C6)
;
_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 0.29668(3) 0.75048(8) 0.69904(10) 0.0346(2) Uani 1 1 d . . . . .
F1 F 0.0831(6) 1.0836(13) 0.6448(19) 0.064(3) Uani 1 1 d . . . . .
F2 F 0.0366(5) 0.6354(13) 0.6286(17) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.4424(7) 0.6222(18) 0.736(3) 0.057(4) Uani 1 1 d . U . . .
N3 N 0.3579(8) 1.0329(15) 0.713(2) 0.043(3) Uani 1 1 d . U . . .
C1 C 0.2837(4) 0.4517(11) 0.6955(16) 0.040(4) Uani 1 1 d G . . . .
H1 H 0.331702 0.450018 0.709126 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2497(5) 0.5709(9) 0.6870(15) 0.039(3) Uani 1 1 d G . . . .
C5 C 0.1795(5) 0.5734(10) 0.6670(17) 0.045(5) Uani 1 1 d G . . . .
C4 C 0.1432(4) 0.4567(13) 0.6555(18) 0.049(5) Uani 1 1 d G . . . .
H4 H 0.095210 0.458456 0.641815 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1772(6) 0.3376(10) 0.6639(19) 0.057(5) Uani 1 1 d G . . . .
H3 H 0.152456 0.257854 0.655995 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2475(6) 0.3351(9) 0.6839(19) 0.045(4) Uani 1 1 d G . . . .
H2 H 0.270702 0.253633 0.689650 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1979(3) 0.8101(10) 0.6722(15) 0.027(3) Uani 1 1 d G . . . .
C10 C 0.1745(5) 0.9385(8) 0.6683(17) 0.035(4) Uani 1 1 d G . . . .
H10 H 0.205700 1.009217 0.676515 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1054(5) 0.9634(9) 0.6525(18) 0.050(5) Uani 1 1 d G . . . .
C8 C 0.0597(4) 0.8600(12) 0.6406(17) 0.040(4) Uani 1 1 d G . . . .
H8 H 0.012528 0.877033 0.629738 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0831(4) 0.7316(10) 0.6444(16) 0.043(5) Uani 1 1 d G . . . .
C6 C 0.1522(5) 0.7066(8) 0.6602(16) 0.030(3) Uani 1 1 d G . . . .
C12 C 0.3903(8) 0.668(2) 0.723(3) 0.043(4) Uani 1 1 d . U . . .
C13 C 0.3351(9) 0.9319(16) 0.708(3) 0.038(4) Uani 1 1 d . U . . .
K1 K 0.5055(6) 0.3822(11) 0.701(8) 0.056(8) Uani 0.56(8) 1 d . . P A 1
O1 O 0.416(2) 0.238(5) 0.447(7) 0.052(11) Uani 0.56(8) 1 d . . P A 1
K1A K 0.5052(8) 0.3824(15) 0.813(8) 0.048(7) Uani 0.44(8) 1 d . . P A 2
O1A O 0.416(3) 0.264(7) 0.520(8) 0.044(12) Uani 0.44(8) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.055(8) . ?
Pt1 C11 2.048(7) . ?
Pt1 C12 2.036(18) . ?
Pt1 C13 2.002(18) . ?
F1 C9 1.303(15) . ?
F2 C7 1.346(13) . ?
N2 C12 1.13(2) . ?
N2 K1 2.77(2) . ?
N2 K1 3.13(5) 3_666 ?
N2 K1 2.87(2) 2_656 ?
N2 K1A 2.88(3) 2_656 ?
N2 K1A 2.77(2) . ?
N2 K1A 3.06(5) 3_667 ?
N3 C13 1.12(2) . ?
N3 K1 3.13(2) 2_656 ?
N3 K1A 3.14(2) 2_656 ?
C1 H1 0.9500 . ?
C1 N1 1.3900 . ?
C1 C2 1.3900 . ?
N1 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.463(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C11 C10 1.3900 . ?
C11 C6 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C12 K1 3.03(2) 2_656 ?
C12 K1A 3.04(3) 2_656 ?
C13 K1 3.21(2) 2_656 ?
C13 K1A 3.22(3) 2_656 ?
K1 K1 4.252(15) 4_565 ?
K1 K1 3.57(9) 3_666 ?
K1 K1 4.62(9) 3_667 ?
K1 K1 4.252(15) 4_566 ?
K1 O1 2.76(4) . ?
K1 O1 2.78(4) 4_566 ?
K1A K1A 3.45(9) 3_667 ?
K1A K1A 4.255(19) 4_566 ?
K1A K1A 4.255(19) 4_565 ?
K1A K1A 4.76(9) 3_666 ?
K1A O1A 2.76(5) 4_566 ?
K1A O1A 2.79(5) . ?

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
C11 Pt1 N1 80.4(4) . . ?
C12 Pt1 N1 92.4(6) . . ?
C12 Pt1 C11 172.8(6) . . ?
C13 Pt1 N1 175.4(6) . . ?
C13 Pt1 C11 95.0(5) . . ?
C13 Pt1 C12 92.2(7) . . ?
C12 N2 K1 140.8(15) . . ?
C12 N2 K1 108.0(16) . 3_666 ?
C12 N2 K1 87.0(14) . 2_656 ?
C12 N2 K1A 87.1(14) . 2_656 ?
C12 N2 K1A 108.2(16) . 3_667 ?
C12 N2 K1A 140.4(16) . . ?
K1 N2 K1 132.1(5) . 2_656 ?
K1 N2 K1 90.1(10) 2_656 3_666 ?
K1 N2 K1 74.2(14) . 3_666 ?
K1 N2 K1A 77.6(11) 2_656 3_667 ?
K1 N2 K1A 14.7(2) 2_656 2_656 ?
K1 N2 K1A 86.8(16) . 3_667 ?
K1 N2 K1A 129.5(7) . 2_656 ?
C13 N3 K1 83.9(12) . 2_656 ?
C13 N3 K1A 84.1(12) . 2_656 ?
K1 N3 K1A 13.5(2) 2_656 2_656 ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 N1 Pt1 124.2(6) . . ?
C5 N1 Pt1 115.8(6) . . ?
C5 N1 C1 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 C6 112.7(8) . . ?
C4 C5 C6 127.3(8) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C10 C11 Pt1 126.7(5) . . ?
C10 C11 C6 120.0 . . ?
C6 C11 Pt1 113.3(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
F1 C9 C10 120.3(9) . . ?
F1 C9 C8 119.6(9) . . ?
C10 C9 C8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
F2 C7 C8 117.4(9) . . ?
F2 C7 C6 122.6(9) . . ?
C8 C7 C6 120.0 . . ?
C11 C6 C5 117.8(8) . . ?
C7 C6 C5 122.2(8) . . ?
C7 C6 C11 120.0 . . ?
Pt1 C12 K1 108.7(8) . 2_656 ?
Pt1 C12 K1A 108.6(8) . 2_656 ?
N2 C12 Pt1 180(2) . . ?
N2 C12 K1 71.1(12) . 2_656 ?
N2 C12 K1A 71.1(13) . 2_656 ?
K1 C12 K1A 13.9(2) 2_656 2_656 ?
Pt1 C13 K1 103.1(6) . 2_656 ?
Pt1 C13 K1A 103.2(6) . 2_656 ?
N3 C13 Pt1 178.8(16) . . ?
N3 C13 K1 75.7(12) . 2_656 ?
N3 C13 K1A 75.6(12) . 2_656 ?
K1 C13 K1A 13.1(2) 2_656 2_656 ?
N2 K1 N2 105.8(14) . 3_666 ?
N2 K1 N2 165.5(19) . 2_646 ?
N2 K1 N2 88.6(9) 2_646 3_666 ?
N2 K1 N3 97.6(7) 2_646 2_646 ?
N2 K1 N3 86.7(5) . 2_646 ?
N2 K1 C12 159.2(16) . 2_646 ?
N2 K1 C12 21.9(5) 2_646 2_646 ?
N2 K1 C13 106.9(6) . 2_646 ?
N2 K1 C13 77.3(6) 2_646 2_646 ?
N2 K1 C13 77.1(7) 3_666 2_646 ?
N2 K1 K1 118.0(11) . 4_566 ?
N2 K1 K1 137(2) 2_646 3_666 ?
N2 K1 K1 136.1(6) 3_666 4_566 ?
N2 K1 K1 57.6(5) . 3_666 ?
N2 K1 K1 113.7(19) 2_646 3_667 ?
N2 K1 K1 130.8(12) . 4_565 ?
N2 K1 K1 47.5(11) 2_646 4_566 ?
N2 K1 K1 60.0(11) 2_646 4_565 ?
N2 K1 K1 54.4(6) . 3_667 ?
N2 K1 K1 48.3(12) 3_666 3_666 ?
N2 K1 K1 145.9(7) 3_666 3_667 ?
N2 K1 K1 42.4(4) 3_666 4_565 ?
N2 K1 O1 91.7(14) . 4_566 ?
N3 K1 N2 79.9(7) 2_646 3_666 ?
N3 K1 C13 20.4(4) 2_646 2_646 ?
N3 K1 K1 103.2(9) 2_646 4_566 ?
N3 K1 K1 72.1(8) 2_646 3_667 ?
N3 K1 K1 78.5(5) 2_646 3_666 ?
N3 K1 K1 113.3(8) 2_646 4_565 ?
C12 K1 N2 82.3(8) 2_646 3_666 ?
C12 K1 N3 75.8(6) 2_646 2_646 ?
C12 K1 C13 55.5(6) 2_646 2_646 ?
C12 K1 K1 108.5(17) 2_646 3_667 ?
C12 K1 K1 127.4(14) 2_646 3_666 ?
C12 K1 K1 67.9(10) 2_646 4_565 ?
C12 K1 K1 57.2(10) 2_646 4_566 ?
C13 K1 K1 100.4(8) 2_646 4_565 ?
C13 K1 K1 82.8(10) 2_646 3_667 ?
C13 K1 K1 91.1(8) 2_646 4_566 ?
C13 K1 K1 91.7(6) 2_646 3_666 ?
K1 K1 K1 81.9(12) 3_666 4_565 ?
K1 K1 K1 105.9(6) 3_666 3_667 ?
K1 K1 K1 70.8(7) 4_566 3_667 ?
K1 K1 K1 171.6(9) 4_565 3_667 ?
K1 K1 K1 101.2(5) 4_565 4_566 ?
K1 K1 K1 175.4(7) 3_666 4_566 ?
O1 K1 N2 71.4(10) . 3_666 ?
O1 K1 N2 143.1(14) 4_566 3_666 ?
O1 K1 N2 104.3(17) . . ?
O1 K1 N2 75.4(12) 4_566 2_646 ?
O1 K1 N2 78.5(12) . 2_646 ?
O1 K1 N3 134.4(18) 4_566 2_646 ?
O1 K1 N3 151.1(14) . 2_646 ?
O1 K1 C12 92.7(12) 4_566 2_646 ?
O1 K1 C12 96.4(12) . 2_646 ?
O1 K1 C13 129.0(16) 4_566 2_646 ?
O1 K1 C13 140.4(11) . 2_646 ?
O1 K1 K1 136.0(10) . 3_667 ?
O1 K1 K1 95.2(12) . 4_566 ?
O1 K1 K1 40.1(9) . 4_565 ?
O1 K1 K1 85.0(18) . 3_666 ?
O1 K1 K1 136.4(10) 4_566 3_666 ?
O1 K1 K1 39.7(9) 4_566 4_566 ?
O1 K1 K1 102.0(12) 4_566 4_565 ?
O1 K1 K1 70.2(14) 4_566 3_667 ?
O1 K1 O1 72.9(10) . 4_566 ?
K1 O1 K1 100.2(16) . 4_565 ?
N2 K1A N2 162.5(19) . 2_646 ?
N2 K1A N2 107.7(14) . 3_667 ?
N2 K1A N2 89.8(8) 2_646 3_667 ?
N2 K1A N3 86.4(6) . 2_646 ?
N2 K1A N3 80.4(7) 3_667 2_646 ?
N2 K1A N3 97.0(8) 2_646 2_646 ?
N2 K1A C12 21.8(5) 2_646 2_646 ?
N2 K1A C12 157.0(17) . 2_646 ?
N2 K1A C13 76.9(7) 2_646 2_646 ?
N2 K1A C13 106.4(7) . 2_646 ?
N2 K1A C13 77.7(6) 3_667 2_646 ?
N2 K1A K1A 42.6(4) 3_667 4_566 ?
N2 K1A K1A 50.0(12) 3_667 3_667 ?
N2 K1A K1A 135.8(7) 3_667 4_565 ?
N2 K1A K1A 139.8(18) 2_646 3_667 ?
N2 K1A K1A 111.0(19) 2_646 3_666 ?
N2 K1A K1A 57.7(6) . 3_667 ?
N2 K1A K1A 46.0(11) 2_646 4_565 ?
N2 K1A K1A 61.5(11) 2_646 4_566 ?
N2 K1A K1A 116.6(10) . 4_565 ?
N2 K1A K1A 132.4(12) . 4_566 ?
N2 K1A K1A 146.4(7) 3_667 3_666 ?
N2 K1A K1A 53.8(6) . 3_666 ?
N2 K1A O1A 90.2(15) . . ?
N3 K1A C13 20.3(4) 2_646 2_646 ?
N3 K1A K1A 78.5(5) 2_646 3_667 ?
N3 K1A K1A 114.1(7) 2_646 4_566 ?
N3 K1A K1A 102.3(9) 2_646 4_565 ?
N3 K1A K1A 71.4(8) 2_646 3_666 ?
C12 K1A N2 83.4(7) 2_646 3_667 ?
C12 K1A N3 75.4(7) 2_646 2_646 ?
C12 K1A C13 55.2(6) 2_646 2_646 ?
C12 K1A K1A 55.8(9) 2_646 4_565 ?
C12 K1A K1A 129.7(13) 2_646 3_667 ?
C12 K1A K1A 69.3(9) 2_646 4_566 ?
C12 K1A K1A 106.0(17) 2_646 3_666 ?
C13 K1A K1A 90.2(8) 2_646 4_565 ?
C13 K1A K1A 101.3(7) 2_646 4_566 ?
C13 K1A K1A 81.7(11) 2_646 3_666 ?
C13 K1A K1A 92.2(6) 2_646 3_667 ?
O1A K1A N2 106(2) 4_566 . ?
O1A K1A O1A 73.0(12) 4_566 . ?
K1A O1A K1A 100.2(18) 4_565 . ?

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 N1 C5 C4 179.3(7) . . . . ?
Pt1 N1 C5 C6 -0.5(8) . . . . ?
Pt1 C11 C10 C9 -179.0(7) . . . . ?
Pt1 C11 C6 C5 -0.3(8) . . . . ?
Pt1 C11 C6 C7 179.1(6) . . . . ?
F1 C9 C8 C7 178.7(13) . . . . ?
F2 C7 C6 C5 -1.9(12) . . . . ?
F2 C7 C6 C11 178.8(11) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -179.9(10) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 C11 0.5(10) . . . . ?
N1 C5 C6 C7 -178.8(6) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 C11 -179.3(7) . . . . ?
C4 C5 C6 C7 1.3(12) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C1 N1 Pt1 -179.3(8) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C11 C10 C9 F1 -178.7(13) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C6 C5 -179.4(10) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 F2 -178.8(11) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 179.4(10) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C6 C5 C4 C3 179.9(11) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
K1 N2 C12 K1 -176(3) . . . 2_656 ?
K1 N2 C12 K1 -89.2(12) 3_666 . . 2_656 ?
K1A N2 C12 K1A 175(3) . . . 2_656 ?
K1A N2 C12 K1A 90.6(12) 3_667 . . 2_656 ?

_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 2.544
_oxdiff_exptl_absorpt_empirical_full_min 0.478
####################################################################### 
# 
# 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_Pt-dFppy_150K
_database_code_depnum_ccdc_archive 'CCDC 2357842'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C H N O F'
_chemical_oxdiff_usercomment     150K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8126(14)
_cell_length_b                   10.2058(8)
_cell_length_c                   6.6070(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.742(7)
_cell_angle_gamma                90
_cell_volume                     1331.39(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.9190
_cell_measurement_theta_min      4.3200
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    22.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -6 0 0.0042
11 -4 0 0.0127
-11 3 0 0.0282
-11 3 0 0.0217
3 -4 -3 0.0403
-13 1 0 0.0172
13 -1 0 0.0116
5 6 0 0.0289
-4 2 4 0.1460

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9466 -5.8604 -0.0484 0.8224 0.3411 0.4552
10.6470 -3.7224 -0.3869 0.2545 -0.8616 0.4392
-10.9513 3.4344 -0.0745 -0.2678 0.9060 -0.3279
-11.0377 3.2789 -0.3007 -0.2735 0.9227 -0.2718
3.4460 -3.6603 -3.4685 -0.0023 -0.1325 0.9912
-12.5558 1.1456 -0.2310 0.0260 0.9925 -0.1194
12.5545 -1.3337 0.0323 -0.0257 -0.9845 0.1733
5.2182 6.0440 -0.3239 -0.8778 -0.2604 -0.4022
-3.7924 1.7844 4.0225 0.3080 0.0900 -0.9471

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.479
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  70.00   0.50    4.22    --   42.05 -77.00 107.00  194
  2  ω     13.00  96.00   0.50    4.22    --   42.05  77.00-125.00  166
  3  ω    -86.00 -61.00   0.50    0.47    --  -84.50  77.00-125.00   50
  4  ω    123.00 149.00   0.50    0.47    --  108.01  77.00-125.00   52
  5  ω     80.00 106.00   0.50    0.47    --  108.01  77.00-125.00   52
  6  ω   -115.00 -73.00   0.50    4.22    --  -42.05-125.00-120.00   84
  7  ω    -76.00 -24.00   0.50    0.47    --  -84.50  45.00-120.00  104
  8  ω    -48.00  -7.00   0.50    0.47    --  -84.50  30.00  90.00   82
  9  ω     36.00  65.00   0.50    0.47    --  108.01 -30.00 150.00   58
 10  ω     32.00  60.00   0.50    0.47    --  108.01 -30.00  30.00   56
 11  ω     40.00  66.00   0.50    0.47    --  108.01 -30.00-120.00   52
 12  ω     31.00  65.00   0.50    0.47    --  108.01 -30.00  90.00   68
 13  ω     35.00  66.00   0.50    0.47    --  108.01 -30.00 -60.00   62
 14  ω     34.00  62.00   0.50    0.47    --  108.01 -30.00-180.00   56
 15  ω     45.00  70.00   0.50    0.47    --  108.01 -45.00-120.00   50
 16  ω     49.00  78.00   0.50    0.47    --  108.01 -45.00 -30.00   58
 17  ω     35.00  75.00   0.50    0.47    --  108.01 -45.00  90.00   80
 18  ω     30.00  65.00   0.50    0.47    --  108.01 -30.00-150.00   70
 19  ω     34.00  65.00   0.50    0.47    --  108.01 -30.00 120.00   62
 20  ω     37.00 106.00   0.50    0.47    --  108.01 -94.00 -30.00  138
 21  ω     32.00  57.00   0.50    0.47    --  108.01 -45.00 150.00   50
 22  ω     86.00 121.00   0.50    0.47    --  108.01  45.00 120.00   70
 23  ω    126.00 151.00   0.50    0.47    --  108.01  45.00 120.00   50
 24  ω    108.00 135.00   0.50    0.47    --  108.01 -77.00 107.00   54
 25  ω     62.00  88.00   0.50    0.47    --  108.01 -77.00 107.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156729000
_diffrn_orient_matrix_UB_12      -0.1254043000
_diffrn_orient_matrix_UB_13      0.1174191000
_diffrn_orient_matrix_UB_21      -0.0761911000
_diffrn_orient_matrix_UB_22      0.0195830000
_diffrn_orient_matrix_UB_23      -0.0581567000
_diffrn_orient_matrix_UB_31      0.0056122000
_diffrn_orient_matrix_UB_32      -0.0817741000
_diffrn_orient_matrix_UB_33      -0.1938922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1710
_reflns_number_total             2412
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.516
_refine_diff_density_min         -3.461
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+70.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 C11, C10, C9, C8, C7, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K3)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C10(H10), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C10(C9,C8,C7,C6,C11)
;
_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 0.29713(4) 0.75145(8) 0.69931(11) 0.0337(3) Uani 1 1 d . . . . .
K1 K 0.5045(6) 0.3832(11) 0.690(5) 0.049(6) Uani 0.49(5) 1 d . . P A 1
F2 F 0.0381(7) 0.6366(14) 0.629(2) 0.061(4) Uani 1 1 d . . . . .
F1 F 0.0831(7) 1.0871(15) 0.643(2) 0.067(4) Uani 1 1 d . . . . .
O1 O 0.415(3) 0.231(5) 0.437(7) 0.048(11) Uani 0.49(5) 1 d . . P A 1
N2 N 0.4423(9) 0.623(2) 0.736(3) 0.054(5) Uani 1 1 d . U . . .
C13 C 0.3367(10) 0.932(2) 0.714(3) 0.039(5) Uani 1 1 d . . . . .
N1 N 0.2487(6) 0.5733(11) 0.6872(18) 0.044(4) Uani 1 1 d G . . . .
C5 C 0.1783(6) 0.5759(11) 0.667(2) 0.043(4) Uani 1 1 d G . . . .
C4 C 0.1420(5) 0.4593(14) 0.654(2) 0.054(5) Uani 1 1 d G . . . .
H4 H 0.093879 0.461153 0.640341 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1760(7) 0.3401(11) 0.662(2) 0.057(5) Uani 1 1 d G . . . .
H3 H 0.151145 0.260419 0.652848 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2464(7) 0.3375(10) 0.682(2) 0.054(5) Uani 1 1 d G . . . .
H2 H 0.269624 0.255968 0.686935 0.065 Uiso 1 1 calc R U . . .
C1 C 0.2827(5) 0.4541(13) 0.6947(19) 0.046(4) Uani 1 1 d G . . . .
H1 H 0.330838 0.452251 0.708516 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1742(6) 0.9417(10) 0.669(2) 0.038(4) Uani 1 1 d G . . . .
H10 H 0.205323 1.012590 0.676822 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1049(7) 0.9662(10) 0.654(2) 0.051(5) Uani 1 1 d G . . . .
C8 C 0.0593(5) 0.8624(14) 0.643(2) 0.047(4) Uani 1 1 d G . . . .
H8 H 0.011988 0.879175 0.632660 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0830(5) 0.7341(12) 0.646(2) 0.044(4) Uani 1 1 d G . . . .
C6 C 0.1522(6) 0.7096(9) 0.661(2) 0.035(4) Uani 1 1 d G . . . .
C11 C 0.1978(4) 0.8134(12) 0.672(2) 0.042(4) Uani 1 1 d G . . . .
C12 C 0.3899(11) 0.671(2) 0.725(4) 0.048(5) Uani 1 1 d . U . . .
N3 N 0.3591(10) 1.0340(17) 0.713(3) 0.046(4) Uani 1 1 d . . . . .
K3 K 0.5046(6) 0.3826(11) 0.813(5) 0.049(6) Uani 0.51(5) 1 d . . P A 2
O1A O 0.416(2) 0.267(4) 0.512(7) 0.035(9) Uani 0.51(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 2.00(2) . ?
Pt1 N1 2.054(10) . ?
Pt1 C11 2.061(9) . ?
Pt1 C12 2.00(2) . ?
K1 K1 4.278(14) 4_566 ?
K1 K1 4.76(6) 3_667 ?
K1 K1 4.278(14) 4_565 ?
K1 K1 3.45(5) 3_666 ?
K1 O1 2.80(4) . ?
K1 O1 2.76(5) 4_566 ?
K1 N2 3.08(4) 3_666 ?
K1 N2 2.88(2) 2_646 ?
K1 N2 2.77(2) . ?
K1 C13 3.20(2) 2_646 ?
K1 C12 3.03(3) 2_646 ?
K1 N3 3.13(2) 2_646 ?
F2 C7 1.332(16) . ?
F1 C9 1.307(17) . ?
N2 C12 1.15(3) . ?
N2 K3 2.77(2) . ?
N2 K3 3.08(4) 3_667 ?
N2 K3 2.88(2) 2_656 ?
C13 N3 1.13(3) . ?
C13 K3 3.20(2) 2_656 ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.459(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C11 1.3900 . ?
C12 K3 3.03(3) 2_656 ?
N3 K3 3.13(2) 2_656 ?
K3 K3 4.77(6) 3_666 ?
K3 K3 4.271(14) 4_566 ?
K3 K3 3.46(5) 3_667 ?
K3 K3 4.271(14) 4_565 ?
K3 O1A 2.74(4) 4_566 ?
K3 O1A 2.80(4) . ?

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
C13 Pt1 N1 175.1(6) . . ?
C13 Pt1 C11 95.1(6) . . ?
C13 Pt1 C12 91.1(8) . . ?
N1 Pt1 C11 80.1(5) . . ?
C12 Pt1 N1 93.7(7) . . ?
C12 Pt1 C11 173.8(7) . . ?
K1 K1 K1 101.1(5) 4_565 4_566 ?
K1 K1 K1 69.6(4) 4_566 3_667 ?
K1 K1 K1 106.0(6) 3_666 3_667 ?
K1 K1 K1 83.2(8) 3_666 4_565 ?
K1 K1 K1 174.8(7) 3_666 4_566 ?
K1 K1 K1 170.4(6) 4_565 3_667 ?
O1 K1 K1 68.3(13) 4_566 3_667 ?
O1 K1 K1 39.4(10) . 4_565 ?
O1 K1 K1 87.6(15) . 3_666 ?
O1 K1 K1 103.3(12) 4_566 4_565 ?
O1 K1 K1 40.1(9) 4_566 4_566 ?
O1 K1 K1 93.8(12) . 4_566 ?
O1 K1 K1 136.4(11) . 3_667 ?
O1 K1 K1 136.2(10) 4_566 3_666 ?
O1 K1 O1 73.4(11) 4_566 . ?
O1 K1 N2 72.1(12) . 3_666 ?
O1 K1 N2 78.1(11) . 2_646 ?
O1 K1 N2 144.5(13) 4_566 3_666 ?
O1 K1 N2 89.6(13) 4_566 . ?
O1 K1 N2 75.8(10) 4_566 2_646 ?
O1 K1 C13 128.0(13) 4_566 2_646 ?
O1 K1 C13 140.2(11) . 2_646 ?
O1 K1 C12 93.2(11) 4_566 2_646 ?
O1 K1 C12 96.2(11) . 2_646 ?
O1 K1 N3 152.6(13) . 2_646 ?
O1 K1 N3 132.1(15) 4_566 2_646 ?
N2 K1 K1 132.4(8) . 4_565 ?
N2 K1 K1 46.1(8) 2_646 4_566 ?
N2 K1 K1 58.2(5) . 3_666 ?
N2 K1 K1 61.6(8) 2_646 4_565 ?
N2 K1 K1 42.4(4) 3_666 4_565 ?
N2 K1 K1 135.5(6) 3_666 4_566 ?
N2 K1 K1 139.1(13) 2_646 3_666 ?
N2 K1 K1 110.7(12) 2_646 3_667 ?
N2 K1 K1 49.7(8) 3_666 3_666 ?
N2 K1 K1 146.7(6) 3_666 3_667 ?
N2 K1 K1 54.1(5) . 3_667 ?
N2 K1 K1 116.7(8) . 4_566 ?
N2 K1 O1 106.9(14) . . ?
N2 K1 N2 162.7(13) . 2_646 ?
N2 K1 N2 107.9(10) . 3_666 ?
N2 K1 N2 89.4(8) 2_646 3_666 ?
N2 K1 C13 76.7(7) 2_646 2_646 ?
N2 K1 C13 106.3(7) . 2_646 ?
N2 K1 C13 77.3(6) 3_666 2_646 ?
N2 K1 C12 22.2(6) 2_646 2_646 ?
N2 K1 C12 156.6(12) . 2_646 ?
N2 K1 N3 85.8(6) . 2_646 ?
N2 K1 N3 81.0(6) 3_666 2_646 ?
N2 K1 N3 96.9(7) 2_646 2_646 ?
C13 K1 K1 91.6(6) 2_646 3_666 ?
C13 K1 K1 101.0(6) 2_646 4_565 ?
C13 K1 K1 81.7(7) 2_646 3_667 ?
C13 K1 K1 90.4(6) 2_646 4_566 ?
C12 K1 K1 128.5(10) 2_646 3_666 ?
C12 K1 K1 105.7(11) 2_646 3_667 ?
C12 K1 K1 56.4(7) 2_646 4_566 ?
C12 K1 K1 69.3(7) 2_646 4_565 ?
C12 K1 N2 82.7(7) 2_646 3_666 ?
C12 K1 C13 54.6(7) 2_646 2_646 ?
C12 K1 N3 75.0(7) 2_646 2_646 ?
N3 K1 K1 114.6(6) 2_646 4_565 ?
N3 K1 K1 102.1(6) 2_646 4_566 ?
N3 K1 K1 78.5(5) 2_646 3_666 ?
N3 K1 K1 70.7(6) 2_646 3_667 ?
N3 K1 C13 20.6(5) 2_646 2_646 ?
K1 O1 K1 100.4(16) 4_565 . ?
K1 N2 K1 91.6(8) 2_656 3_666 ?
K1 N2 K1 132.3(7) . 2_656 ?
K1 N2 K1 72.1(10) . 3_666 ?
K1 N2 K3 76.2(8) 2_656 3_667 ?
K1 N2 K3 129.2(8) . 2_656 ?
K1 N2 K3 140.1(7) 3_666 3_667 ?
K1 N2 K3 88.3(10) . 3_667 ?
C12 N2 K1 141.6(18) . . ?
C12 N2 K1 109.1(18) . 3_666 ?
C12 N2 K1 86.0(16) . 2_656 ?
C12 N2 K3 141.2(18) . . ?
C12 N2 K3 86.2(16) . 2_656 ?
C12 N2 K3 107.7(18) . 3_667 ?
Pt1 C13 K1 103.9(7) . 2_656 ?
Pt1 C13 K3 103.6(7) . 2_656 ?
K1 C13 K3 14.6(2) 2_656 2_656 ?
N3 C13 Pt1 177.1(19) . . ?
N3 C13 K1 76.3(14) . 2_656 ?
N3 C13 K3 75.9(14) . 2_656 ?
C5 N1 Pt1 116.6(7) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Pt1 123.4(7) . . ?
N1 C5 C6 111.8(10) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.2(10) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
F1 C9 C10 119.5(11) . . ?
F1 C9 C8 120.4(11) . . ?
C8 C9 C10 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
F2 C7 C8 118.7(11) . . ?
F2 C7 C6 121.2(11) . . ?
C6 C7 C8 120.0 . . ?
C7 C6 C5 121.1(9) . . ?
C11 C6 C5 118.9(9) . . ?
C11 C6 C7 120.0 . . ?
C10 C11 Pt1 127.5(6) . . ?
C6 C11 Pt1 112.5(6) . . ?
C6 C11 C10 120.0 . . ?
Pt1 C12 K1 109.8(10) . 2_656 ?
Pt1 C12 K3 109.7(10) . 2_656 ?
N2 C12 Pt1 178(2) . . ?
N2 C12 K1 71.8(15) . 2_656 ?
N2 C12 K3 71.6(14) . 2_656 ?
C13 N3 K1 83.1(13) . 2_656 ?
C13 N3 K3 83.6(14) . 2_656 ?
N2 K3 N2 89.5(8) 2_646 3_667 ?
N2 K3 N2 162.7(13) . 2_646 ?
N2 K3 N2 107.8(9) . 3_667 ?
N2 K3 C13 78.3(6) 3_667 2_646 ?
N2 K3 C13 76.7(7) 2_646 2_646 ?
N2 K3 C13 105.9(7) . 2_646 ?
N2 K3 C12 22.2(6) 2_646 2_646 ?
N2 K3 C12 156.1(12) . 2_646 ?
N2 K3 N3 80.5(6) 3_667 2_646 ?
N2 K3 N3 85.8(6) . 2_646 ?
N2 K3 N3 97.1(7) 2_646 2_646 ?
N2 K3 K3 139.3(13) 2_646 3_667 ?
N2 K3 K3 132.4(8) . 4_566 ?
N2 K3 K3 61.7(8) 2_646 4_566 ?
N2 K3 K3 146.6(6) 3_667 3_666 ?
N2 K3 K3 42.4(4) 3_667 4_566 ?
N2 K3 K3 135.7(6) 3_667 4_565 ?
N2 K3 K3 49.8(9) 3_667 3_667 ?
N2 K3 K3 54.0(5) . 3_666 ?
N2 K3 K3 110.8(12) 2_646 3_666 ?
N2 K3 K3 58.0(5) . 3_667 ?
N2 K3 K3 46.2(8) 2_646 4_565 ?
N2 K3 K3 116.5(8) . 4_565 ?
N2 K3 O1A 89.9(11) . . ?
C13 K3 K3 92.3(6) 2_646 3_667 ?
C13 K3 K3 80.9(7) 2_646 3_666 ?
C13 K3 K3 89.7(6) 2_646 4_565 ?
C13 K3 K3 101.8(6) 2_646 4_566 ?
C12 K3 N2 83.3(7) 2_646 3_667 ?
C12 K3 C13 54.5(7) 2_646 2_646 ?
C12 K3 N3 75.0(7) 2_646 2_646 ?
C12 K3 K3 105.3(11) 2_646 3_666 ?
C12 K3 K3 69.9(8) 2_646 4_566 ?
C12 K3 K3 56.0(7) 2_646 4_565 ?
C12 K3 K3 129.0(10) 2_646 3_667 ?
N3 K3 C13 20.5(5) 2_646 2_646 ?
N3 K3 K3 78.1(5) 2_646 3_667 ?
N3 K3 K3 114.2(6) 2_646 4_566 ?
N3 K3 K3 71.1(6) 2_646 3_666 ?
N3 K3 K3 102.4(6) 2_646 4_565 ?
O1A K3 N2 106.8(12) 4_566 . ?
O1A K3 O1A 73.7(9) 4_566 . ?
K3 O1A K3 100.9(14) 4_565 . ?

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 N1 C5 C4 178.9(8) . . . . ?
Pt1 N1 C5 C6 -0.8(10) . . . . ?
Pt1 N1 C1 C2 -178.8(9) . . . . ?
K1 N2 C12 K1 -175(3) . . . 2_656 ?
K1 N2 C12 K1 -90.3(11) 3_666 . . 2_656 ?
F2 C7 C6 C5 -2.8(14) . . . . ?
F2 C7 C6 C11 177.9(14) . . . . ?
F1 C9 C8 C7 177.1(16) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 C7 -178.4(8) . . . . ?
N1 C5 C6 C11 0.9(13) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C11 Pt1 -0.5(11) . . . . ?
C5 C6 C11 C10 -179.3(14) . . . . ?
C4 C5 C6 C7 2.0(16) . . . . ?
C4 C5 C6 C11 -178.7(8) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -179.6(12) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 C11 Pt1 -178.6(10) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C8 C7 F2 -178.0(14) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 179.3(14) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C7 C6 C11 Pt1 178.8(9) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C6 C5 C4 C3 179.6(14) . . . . ?
C11 C10 C9 F1 -177.1(16) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
K3 N2 C12 K3 174(3) . . . 2_656 ?
K3 N2 C12 K3 90.3(10) 3_667 . . 2_656 ?

_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_Pt-dFppy_180K
_database_code_depnum_ccdc_archive 'CCDC 2357841'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pt C13 H6 N3 O F2'
_chemical_oxdiff_usercomment     180K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8407(12)
_cell_length_b                   10.2132(6)
_cell_length_c                   6.6271(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.798(5)
_cell_angle_gamma                90
_cell_volume                     1338.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    180
_cell_measurement_theta_max      76.2250
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    22.655
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -4 0.1250
-2 1 4 0.0821
0 -7 0 0.0042
-2 -4 4 0.0570
-13 0 0 0.0095
13 0 0 0.0095
0 3 4 0.0828
2 7 0 0.0349
-2 7 0 0.0349

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4025 3.5509 -3.6051 -0.0388 -0.1562 -0.9870
-2.1576 1.2225 4.2116 -0.6722 0.0895 0.7349
0.4785 -6.6051 -0.3667 0.8828 -0.1158 0.4552
-1.7882 -3.5100 3.6366 -0.0033 -0.0084 1.0000
-12.7488 0.4609 -0.1585 -0.2336 -0.9723 -0.0090
12.7488 -0.4609 0.1585 0.2336 0.9723 0.0090
0.1793 2.7839 3.8866 -0.7963 0.2814 0.5355
1.9387 6.5482 0.1813 -0.8176 0.2890 -0.4981
-1.5536 6.5787 0.1914 -0.8756 0.0237 -0.4824

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7017
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.473
_diffrn_ambient_temperature      180
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00   9.00   0.50    3.11    --  -41.80  78.00-127.00  156
  2  ω    -55.00 -29.00   0.50    3.11    --  -41.80 -19.00-150.00   52
  3  ω    -86.00 -61.00   0.50    5.56    --  -84.50  78.00-127.00   50
  4  ω    -50.00  -6.00   0.50    5.56    --  -84.50  30.00  30.00   88
  5  ω    -97.00 -72.00   0.50    5.56    --  -84.50 -30.00 150.00   50
  6  ω   -113.00 -16.00   0.50    3.11    --  -41.80 -78.00 107.00  194
  7  ω     73.00 100.00   0.50    3.11    --   41.80 125.00-180.00   54
  8  ω     82.00 130.00   0.50    5.56    --  109.26  78.00-127.00   96
  9  ω    142.00 171.00   0.50    5.56    --  109.26  78.00-127.00   58
 10  ω    147.00 175.00   0.50    5.56    --  109.26  30.00 -30.00   56
 11  ω     96.00 134.00   0.50    5.56    --  109.26  30.00 -30.00   76
 12  ω     71.00 111.00   0.50    3.11    --   41.80 125.00 -60.00   80
 13  ω     72.00 110.00   0.50    3.11    --   41.80 125.00 150.00   76
 14  ω     31.00  65.00   0.50    5.56    --  109.26 -30.00 150.00   68
 15  ω     34.00  77.00   0.50    5.56    --  109.26 -45.00  90.00   86
 16  ω     63.00 136.00   0.50    5.56    --  109.26 -78.00 107.00  146
 17  ω     47.00  76.00   0.50    5.56    --  109.26 -45.00   0.00   58
 18  ω     36.00  62.00   0.50    5.56    --  109.26 -30.00 -30.00   52
 19  ω     31.00  56.00   0.50    5.56    --  109.26 -30.00 -60.00   50
 20  ω     38.00  76.00   0.50    5.56    --  109.26 -45.00 -30.00   76
 21  ω     33.00  61.00   0.50    5.56    --  109.26 -30.00  30.00   56
 22  ω     34.00  66.00   0.50    5.56    --  109.26 -30.00  90.00   64
 23  ω     40.00  65.00   0.50    5.56    --  109.26 -30.00 120.00   50
 24  ω     41.00  66.00   0.50    5.56    --  109.26 -45.00 150.00   50
 25  ω     35.00  69.00   0.50    5.56    --  109.26 -45.00-120.00   68
 26  ω     35.00  62.00   0.50    5.56    --  109.26 -30.00-180.00   54
 27  ω     35.00  62.00   0.50    5.56    --  109.26 -30.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151926000
_diffrn_orient_matrix_UB_12      -0.1261595000
_diffrn_orient_matrix_UB_13      -0.1152050000
_diffrn_orient_matrix_UB_21      0.0763122000
_diffrn_orient_matrix_UB_22      0.0200307000
_diffrn_orient_matrix_UB_23      0.0545352000
_diffrn_orient_matrix_UB_31      -0.0046202000
_diffrn_orient_matrix_UB_32      -0.0801045000
_diffrn_orient_matrix_UB_33      0.1953837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2428
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.746
_refine_diff_density_min         -2.721
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+83.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10)
3.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C11(C6,C7,C8,C9,C10)
;
_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 0.79719(3) 0.74808(7) 0.69939(10) 0.0319(3) Uani 1 1 d . . . . .
F1 F 0.5840(6) 0.4135(13) 0.645(2) 0.072(4) Uani 1 1 d . . . . .
F2 F 0.5367(6) 0.8630(13) 0.628(2) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.7487(5) 0.9261(9) 0.6870(17) 0.039(3) Uani 1 1 d G . . . .
C1 C 0.7828(4) 1.0451(11) 0.6957(17) 0.044(4) Uani 1 1 d G . . . .
H1 H 0.830844 1.046761 0.709393 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7466(6) 1.1618(8) 0.684(2) 0.054(5) Uani 1 1 d G . . . .
H2 H 0.769886 1.243134 0.690357 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6763(6) 1.1594(10) 0.664(2) 0.065(6) Uani 1 1 d G . . . .
H3 H 0.651558 1.239108 0.656699 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6422(4) 1.0403(13) 0.656(2) 0.056(5) Uani 1 1 d G . . . .
H4 H 0.594188 1.038711 0.642076 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6784(5) 0.9237(10) 0.6670(18) 0.043(4) Uani 1 1 d G . . . .
N2 N 0.9421(7) 0.8786(16) 0.736(3) 0.045(4) Uani 1 1 d . . . . .
N3 N 0.8578(8) 0.4663(15) 0.716(3) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.6986(4) 0.6877(10) 0.6728(16) 0.030(3) Uani 1 1 d G . . . .
C6 C 0.6522(5) 0.7900(8) 0.6603(18) 0.036(4) Uani 1 1 d G . . . .
C7 C 0.5833(4) 0.7635(10) 0.6451(19) 0.047(5) Uani 1 1 d G . . . .
C8 C 0.5607(4) 0.6346(12) 0.642(2) 0.044(4) Uani 1 1 d G . . . .
H8 H 0.513562 0.616470 0.631996 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6070(5) 0.5323(9) 0.655(2) 0.053(5) Uani 1 1 d G . . . .
C10 C 0.6760(5) 0.5588(9) 0.6700(18) 0.037(4) Uani 1 1 d G . . . .
H10 H 0.707677 0.488915 0.678541 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8915(9) 0.828(2) 0.723(2) 0.041(4) Uani 1 1 d . . . . .
C13 C 0.8372(9) 0.5673(18) 0.709(3) 0.038(4) Uani 1 1 d . . . . .
K1 K 0.9950(5) 0.6179(9) 0.814(4) 0.052(5) Uani 0.52(3) 1 d . . P A 1
O1 O 1.085(2) 0.769(4) 1.057(6) 0.048(9) Uani 0.52(3) 1 d . . P A 1
K1A K 0.9950(5) 0.6177(9) 0.681(3) 0.044(5) Uani 0.48(3) 1 d . . P A 2
O1A O 1.085(2) 0.730(4) 0.980(6) 0.043(9) Uani 0.48(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.055(8) . ?
Pt1 C11 2.045(7) . ?
Pt1 C12 2.034(19) . ?
Pt1 C13 2.008(19) . ?
F1 C9 1.296(15) . ?
F2 C7 1.372(14) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.460(12) . ?
N2 C12 1.13(2) . ?
N2 K1 2.893(19) . ?
N2 K1 3.07(3) 4_575 ?
N2 K1 2.776(18) 2_756 ?
N2 K1A 3.05(3) 4_576 ?
N2 K1A 2.899(19) . ?
N2 K1A 2.776(18) 2_756 ?
N3 C13 1.11(2) . ?
N3 K1 3.151(19) . ?
N3 K1A 3.156(19) . ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C12 K1 2.99(2) . ?
C12 K1A 3.00(2) . ?
C13 K1 3.191(19) . ?
C13 K1A 3.194(19) . ?
K1 K1 3.44(4) 3_767 ?
K1 K1 4.274(11) 4_575 ?
K1 K1 4.82(4) 3_766 ?
K1 K1 4.274(11) 4_576 ?
K1 O1 2.77(4) . ?
K1 O1 2.81(4) 4_575 ?
K1A K1A 3.41(4) 3_766 ?
K1A K1A 4.276(12) 4_575 ?
K1A K1A 4.276(12) 4_576 ?
K1A K1A 4.85(4) 3_767 ?
K1A O1A 2.79(4) 4_575 ?
K1A O1A 2.80(4) . ?

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
C11 Pt1 N1 79.8(4) . . ?
C12 Pt1 N1 94.2(6) . . ?
C12 Pt1 C11 174.0(6) . . ?
C13 Pt1 N1 175.4(5) . . ?
C13 Pt1 C11 95.6(5) . . ?
C13 Pt1 C12 90.4(7) . . ?
C1 N1 Pt1 123.2(6) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pt1 116.8(6) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 111.8(8) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.2(8) . . ?
C12 N2 K1 84.0(13) . . ?
C12 N2 K1 107.9(13) . 4_575 ?
C12 N2 K1 143.5(14) . 2_756 ?
C12 N2 K1A 84.1(13) . . ?
C12 N2 K1A 143.4(14) . 2_756 ?
C12 N2 K1A 108.0(13) . 4_576 ?
K1 N2 K1 72.0(7) 2_756 4_575 ?
K1 N2 K1 132.2(5) 2_756 . ?
K1 N2 K1 91.5(6) . 4_575 ?
K1 N2 K1A 75.5(6) . 4_576 ?
K1 N2 K1A 18.2(3) 2_756 2_756 ?
K1 N2 K1A 88.9(7) 2_756 4_576 ?
K1A N2 K1A 132.2(5) 2_756 . ?
C13 N3 K1 81.9(12) . . ?
C13 N3 K1A 81.9(12) . . ?
C6 C11 Pt1 113.7(5) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 Pt1 126.3(5) . . ?
C11 C6 C5 118.0(8) . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 C11 120.0 . . ?
F2 C7 C6 120.9(9) . . ?
F2 C7 C8 119.1(9) . . ?
C6 C7 C8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
F1 C9 C8 118.2(10) . . ?
F1 C9 C10 121.8(10) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
Pt1 C12 K1 109.9(8) . . ?
Pt1 C12 K1A 109.8(8) . . ?
N2 C12 Pt1 176.1(17) . . ?
N2 C12 K1 74.0(12) . . ?
N2 C12 K1A 74.0(12) . . ?
Pt1 C13 K1 103.7(6) . . ?
Pt1 C13 K1A 103.7(6) . . ?
N3 C13 Pt1 178.3(16) . . ?
N3 C13 K1 77.9(13) . . ?
N3 C13 K1A 78.0(13) . . ?
N2 K1 N2 161.7(9) 2_746 . ?
N2 K1 N2 90.3(6) . 4_576 ?
N2 K1 N2 108.0(7) 2_746 4_576 ?
N2 K1 N3 80.7(5) 4_576 . ?
N2 K1 N3 97.0(5) . . ?
N2 K1 N3 86.1(5) 2_746 . ?
N2 K1 C12 22.0(5) . . ?
N2 K1 C12 156.1(9) 2_746 . ?
N2 K1 C13 106.0(6) 2_746 . ?
N2 K1 C13 77.0(5) . . ?
N2 K1 C13 78.2(5) 4_576 . ?
N2 K1 K1 53.6(4) 2_746 3_766 ?
N2 K1 K1 115.8(6) 2_746 4_575 ?
N2 K1 K1 50.0(6) 4_576 3_767 ?
N2 K1 K1 62.2(6) . 4_576 ?
N2 K1 K1 136.2(4) 4_576 4_575 ?
N2 K1 K1 146.5(5) 4_576 3_766 ?
N2 K1 K1 110.3(8) . 3_766 ?
N2 K1 K1 140.3(10) . 3_767 ?
N2 K1 K1 58.0(4) 2_746 3_767 ?
N2 K1 K1 132.6(6) 2_746 4_576 ?
N2 K1 K1 45.9(6) . 4_575 ?
N2 K1 K1 42.6(3) 4_576 4_576 ?
N2 K1 O1 88.7(11) 2_746 4_575 ?
N3 K1 C13 20.1(4) . . ?
N3 K1 K1 101.9(5) . 4_575 ?
N3 K1 K1 71.0(5) . 3_766 ?
N3 K1 K1 78.6(4) . 3_767 ?
N3 K1 K1 114.5(4) . 4_576 ?
C12 K1 N2 83.8(5) . 4_576 ?
C12 K1 N3 75.2(5) . . ?
C12 K1 C13 55.1(6) . . ?
C12 K1 K1 129.9(8) . 3_767 ?
C12 K1 K1 105.2(8) . 3_766 ?
C12 K1 K1 55.8(5) . 4_575 ?
C12 K1 K1 70.0(5) . 4_576 ?
C13 K1 K1 101.9(5) . 4_576 ?
C13 K1 K1 92.3(5) . 3_767 ?
C13 K1 K1 89.9(5) . 4_575 ?
C13 K1 K1 81.0(5) . 3_766 ?
K1 K1 K1 101.7(4) 4_575 4_576 ?
K1 K1 K1 170.5(5) 4_576 3_766 ?
K1 K1 K1 83.6(6) 3_767 4_576 ?
K1 K1 K1 173.8(6) 3_767 4_575 ?
K1 K1 K1 105.4(5) 3_767 3_766 ?
K1 K1 K1 69.2(3) 4_575 3_766 ?
O1 K1 N2 73.4(9) . 4_576 ?
O1 K1 N2 145.9(10) 4_575 4_576 ?
O1 K1 N2 78.4(9) . . ?
O1 K1 N2 75.6(9) 4_575 . ?
O1 K1 N2 106.5(10) . 2_746 ?
O1 K1 N3 131.1(11) 4_575 . ?
O1 K1 N3 153.6(10) . . ?
O1 K1 C12 96.6(9) . . ?
O1 K1 C12 92.5(9) 4_575 . ?
O1 K1 C13 126.5(10) 4_575 . ?
O1 K1 C13 142.0(9) . . ?
O1 K1 K1 136.1(9) 4_575 3_767 ?
O1 K1 K1 93.4(9) . 4_575 ?
O1 K1 K1 104.4(9) 4_575 4_576 ?
O1 K1 K1 40.5(8) . 4_576 ?
O1 K1 K1 39.7(8) 4_575 4_575 ?
O1 K1 K1 88.5(12) . 3_767 ?
O1 K1 K1 135.1(9) . 3_766 ?
O1 K1 K1 67.1(10) 4_575 3_766 ?
O1 K1 O1 73.4(9) . 4_575 ?
K1 O1 K1 99.9(13) . 4_576 ?
N2 K1A N2 90.6(6) . 4_575 ?
N2 K1A N2 160.9(8) 2_746 . ?
N2 K1A N2 108.4(7) 2_746 4_575 ?
N2 K1A N3 81.2(5) 4_575 . ?
N2 K1A N3 96.8(5) . . ?
N2 K1A N3 86.0(5) 2_746 . ?
N2 K1A C12 155.6(9) 2_746 . ?
N2 K1A C12 22.0(5) . . ?
N2 K1A C13 105.9(6) 2_746 . ?
N2 K1A C13 76.9(5) . . ?
N2 K1A C13 78.4(5) 4_575 . ?
N2 K1A K1A 62.6(6) . 4_575 ?
N2 K1A K1A 42.6(3) 4_575 4_575 ?
N2 K1A K1A 141.1(9) . 3_766 ?
N2 K1A K1A 53.6(4) 2_746 3_767 ?
N2 K1A K1A 146.6(5) 4_575 3_767 ?
N2 K1A K1A 45.4(6) . 4_576 ?
N2 K1A K1A 50.5(6) 4_575 3_766 ?
N2 K1A K1A 132.9(6) 2_746 4_575 ?
N2 K1A K1A 115.5(5) 2_746 4_576 ?
N2 K1A K1A 136.0(5) 4_575 4_576 ?
N2 K1A K1A 57.9(4) 2_746 3_766 ?
N2 K1A K1A 109.5(8) . 3_767 ?
N2 K1A O1A 88.4(10) 2_746 . ?
N2 K1A O1A 106.9(10) 2_746 4_575 ?
N3 K1A C13 20.1(4) . . ?
N3 K1A K1A 78.9(4) . 3_766 ?
N3 K1A K1A 101.4(5) . 4_576 ?
N3 K1A K1A 115.0(4) . 4_575 ?
N3 K1A K1A 70.5(5) . 3_767 ?
C12 K1A N2 84.2(5) . 4_575 ?
C12 K1A N3 75.0(5) . . ?
C12 K1A C13 55.1(6) . . ?
C12 K1A K1A 130.5(7) . 3_766 ?
C12 K1A K1A 70.4(5) . 4_575 ?
C12 K1A K1A 104.5(7) . 3_767 ?
C12 K1A K1A 55.3(5) . 4_576 ?
C13 K1A K1A 102.2(5) . 4_575 ?
C13 K1A K1A 80.7(5) . 3_767 ?
C13 K1A K1A 92.4(5) . 3_766 ?
C13 K1A K1A 89.6(4) . 4_576 ?
O1A K1A N2 75.5(9) . . ?
O1A K1A N2 78.5(9) 4_575 . ?
O1A K1A N3 153.9(10) 4_575 . ?
O1A K1A N3 130.7(11) . . ?
O1A K1A C12 92.3(9) . . ?
O1A K1A C12 96.7(10) 4_575 . ?
O1A K1A C13 126.5(10) . . ?
O1A K1A C13 141.9(9) 4_575 . ?
O1A K1A O1A 73.4(9) 4_575 . ?
K1A O1A K1A 99.9(14) 4_576 . ?

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 N1 C1 C2 179.3(8) . . . . ?
Pt1 N1 C5 C4 -179.4(8) . . . . ?
Pt1 N1 C5 C6 0.5(9) . . . . ?
Pt1 C11 C6 C5 0.1(10) . . . . ?
Pt1 C11 C6 C7 -178.9(7) . . . . ?
Pt1 C11 C10 C9 178.8(8) . . . . ?
F1 C9 C10 C11 177.6(15) . . . . ?
F2 C7 C8 C9 178.5(12) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C6 C11 -0.4(11) . . . . ?
N1 C5 C6 C7 178.6(6) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 179.9(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 -179.9(13) . . . . ?
C4 C5 C6 C11 179.5(7) . . . . ?
C4 C5 C6 C7 -1.5(14) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C6 C7 F2 2.5(13) . . . . ?
C5 C6 C7 C8 -179.0(12) . . . . ?
C11 C6 C7 F2 -178.5(12) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 F1 -177.6(15) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 C5 179.1(11) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
K1 N2 C12 K1 89.7(8) 4_575 . . . ?
K1 N2 C12 K1 173(2) 2_756 . . . ?
K1A N2 C12 K1A -173(2) 2_756 . . . ?
K1A N2 C12 K1A -90.1(8) 4_576 . . . ?

_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# 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_Pd-dFppy_130K
_database_code_depnum_ccdc_archive 'CCDC 2357837'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pd'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pd'
_chemical_formula_weight         405.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K Pd C13 N3 H8 F2 O'
_chemical_oxdiff_usercomment     130K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6867(9)
_cell_length_b                   10.2626(4)
_cell_length_c                   6.6569(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.892(4)
_cell_angle_gamma                90
_cell_volume                     1340.04(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    130
_cell_measurement_theta_max      75.1060
_cell_measurement_theta_min      2.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.206
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 0 0.0145
2 -1 4 0.1924
12 1 1 0.0111
-12 -2 0 0.0367
1 0 -4 0.1839
11 3 0 0.0127
-11 -3 0 0.0409
-4 -1 -4 0.1729
-6 6 0 0.0266
6 -6 0 0.0019

_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5378 -6.1885 -0.3698 0.9199 0.0718 0.3855
2.0373 -0.8488 4.1537 0.3360 0.0276 -0.9415
12.3478 0.5202 0.7056 -0.2020 -0.8381 -0.5067
-12.3898 -1.5896 0.0621 0.3995 0.8384 0.3708
1.0584 0.0647 -4.3190 -0.2767 -0.2900 0.9161
10.9088 3.3692 0.2702 -0.6126 -0.6462 -0.4552
-11.0137 -3.3798 0.0887 0.6366 0.6713 0.3797
-3.5007 -1.2550 -3.9584 -0.0055 0.0071 1.0000
-6.4066 5.7530 0.0720 -0.7253 0.6884 -0.0089
6.4066 -5.7530 -0.0720 0.7253 -0.6884 0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6829
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         4.508
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -29.00   0.50    2.02    --  -42.30 112.00-148.00   82
  2  ω   -109.00 -21.00   0.50    3.82    --  -84.50 112.00-148.00  176
  3  ω    -64.00 -19.00   0.50    3.82    --  -84.50  30.00  60.00   90
  4  ω   -102.00 -71.00   0.50    2.02    --  -42.30-125.00-180.00   62
  5  ω     20.00  45.00   0.50    2.02    --   42.30-112.00 117.00   50
  6  ω     73.00 109.00   0.50    3.82    --  109.88-112.00 117.00   72
  7  ω     40.00 123.00   0.50    3.82    --  109.88 -61.00  90.00  166
  8  ω     40.00  78.00   0.50    3.82    --  109.88 -45.00 -30.00   76
  9  ω     43.00  70.00   0.50    3.82    --  109.88 -45.00 -60.00   54
 10  ω     31.00  66.00   0.50    3.82    --  109.88 -30.00-120.00   70
 11  ω     44.00  77.00   0.50    3.82    --  109.88 -45.00-180.00   66
 12  ω     32.00  64.00   0.50    3.82    --  109.88 -30.00-150.00   64
 13  ω     34.00  63.00   0.50    3.82    --  109.88 -30.00 -90.00   58
 14  ω     35.00  65.00   0.50    3.82    --  109.88 -30.00   0.00   60
 15  ω     31.00  58.00   0.50    3.82    --  109.88 -30.00  60.00   54
 16  ω     33.00  62.00   0.50    3.82    --  109.88 -30.00 120.00   58
 17  ω     31.00  64.00   0.50    3.82    --  109.88 -30.00 150.00   66
 18  ω     43.00 109.00   0.50    3.82    --  109.88 -94.00 120.00  132
 19  ω     21.00 120.00   0.50    2.02    --   42.30  37.00 120.00  198
 20  ω     83.00 114.00   0.50    2.02    --   42.30 125.00   0.00   62
 21  ω    128.00 153.00   0.50    3.82    --  109.88 112.00-148.00   50
 22  ω    129.00 167.00   0.50    3.82    --  109.88  61.00-150.00   76
 23  ω     92.00 126.00   0.50    3.82    --  109.88  61.00-150.00   68
 24  ω     76.00 108.00   0.50    2.02    --   42.30 125.00-180.00   64
 25  ω   -143.00-118.00   0.50    3.82    --  -84.50-112.00 117.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137245000
_diffrn_orient_matrix_UB_12      -0.1420855000
_diffrn_orient_matrix_UB_13      0.0585837000
_diffrn_orient_matrix_UB_21      -0.0723514000
_diffrn_orient_matrix_UB_22      0.0384632000
_diffrn_orient_matrix_UB_23      0.0499918000
_diffrn_orient_matrix_UB_31      -0.0272802000
_diffrn_orient_matrix_UB_32      -0.0291866000
_diffrn_orient_matrix_UB_33      -0.2192386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2285
_reflns_number_total             2427
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+69.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1, C11A}
{C11, N1A}
3. Uiso/Uaniso restraints and constraints
C11A \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim F1A \\sim F2A \\sim C11
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim F1 \\sim F2: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(N1) = Uanis(C11A)
Uanis(C11) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 C11A, C1, C2, C3, C4, C5, F1A, F2A, C11, C6, C7, C8, C9, C10, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1b)=Sof(H7)=Sof(H9)=Sof(H10a)=Sof(F1A)=Sof(F2A)=Sof(N1A)=Sof(C11A)=1-
 FVAR(1)
 Sof(H1a)=Sof(H2)=Sof(H4)=Sof(H10)=Sof(F1)=Sof(F2)=Sof(N1)=Sof(C11)=FVAR(1)
 Sof(K1A)=Sof(O1A)=1-FVAR(2)
 Sof(K1)=Sof(O1)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C1(H1b), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C10(H10a)
;
_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
Pd1 Pd 0.29626(5) 0.24709(11) 0.69931(15) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.4437(7) 0.3794(14) 0.736(2) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.3592(7) -0.0362(14) 0.714(2) 0.038(3) Uani 1 1 d . . . . .
C1 C 0.2799(9) 0.5395(16) 0.696(2) 0.032(3) Uani 1 1 d . U . . .
H1A H 0.328344 0.541328 0.708239 0.039 Uiso 0.803(17) 1 calc R U P A 1
H1B H 0.328344 0.541328 0.708239 0.039 Uiso 0.197(17) 1 calc R U P A 2
C2 C 0.2439(11) 0.659(2) 0.687(3) 0.051(4) Uani 1 1 d . U . . .
H2 H 0.267376 0.740280 0.694390 0.061 Uiso 0.803(17) 1 calc R U P A 1
C3 C 0.1724(12) 0.654(2) 0.666(4) 0.061(5) Uani 1 1 d . U . . .
H3 H 0.146458 0.732520 0.658787 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1403(11) 0.535(2) 0.656(3) 0.051(4) Uani 1 1 d . U . . .
H4 H 0.091878 0.531952 0.639519 0.061 Uiso 0.803(17) 1 calc R U P A 1
C5 C 0.1766(8) 0.4200(18) 0.668(2) 0.034(3) Uani 1 1 d . U . . .
C6 C 0.1505(8) 0.2878(18) 0.661(2) 0.034(3) Uani 1 1 d . U . . .
C7 C 0.0815(8) 0.254(2) 0.646(2) 0.038(3) Uani 1 1 d . U . . .
H7 H 0.049330 0.323327 0.639742 0.046 Uiso 0.197(17) 1 calc R U P A 2
C8 C 0.0574(9) 0.135(2) 0.639(2) 0.040(3) Uani 1 1 d . U . . .
H8 H 0.009887 0.117476 0.626131 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1064(9) 0.035(2) 0.653(3) 0.045(4) Uani 1 1 d . U . . .
H9 H 0.090981 -0.053107 0.650672 0.054 Uiso 0.197(17) 1 calc R U P A 2
C10 C 0.1763(8) 0.0580(17) 0.668(2) 0.034(3) Uani 1 1 d . U . . .
H10 H 0.208013 -0.011986 0.675701 0.041 Uiso 0.803(17) 1 calc R U P A 1
H10A H 0.208013 -0.011986 0.675701 0.041 Uiso 0.197(17) 1 calc R U P A 2
C12 C 0.3904(7) 0.3296(17) 0.724(2) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.3347(8) 0.0649(16) 0.709(2) 0.029(3) Uani 1 1 d . . . . .
F1 F 0.0837(6) -0.0859(14) 0.644(2) 0.054(4) Uani 0.803(17) 1 d . U P A 1
F2 F 0.0341(6) 0.3585(14) 0.6341(19) 0.047(3) Uani 0.803(17) 1 d . U P A 1
N1 N 0.2486(7) 0.4254(14) 0.6873(18) 0.032(3) Uani 0.803(17) 1 d . . P A 1
C11 C 0.1975(7) 0.1816(15) 0.6733(19) 0.027(3) Uani 0.803(17) 1 d . U P A 1
F1A F 0.268(3) 0.752(6) 0.676(9) 0.061(12) Uani 0.197(17) 1 d . U P A 2
F2A F 0.065(3) 0.498(6) 0.629(8) 0.050(11) Uani 0.197(17) 1 d . U P A 2
N1A N 0.1975(7) 0.1816(15) 0.6733(19) 0.027(3) Uani 0.197(17) 1 d . . P A 2
C11A C 0.2486(7) 0.4254(14) 0.6873(18) 0.032(3) Uani 0.197(17) 1 d . U P A 2
K1 K 0.5037(4) 0.6174(7) 0.6739(14) 0.036(3) Uani 0.514(15) 1 d . . P B 3
O1 O 0.4146(13) 0.773(3) 0.433(4) 0.039(7) Uani 0.514(15) 1 d . . P B 3
K1A K 0.5044(4) 0.6190(7) 0.8274(13) 0.031(3) Uani 0.486(15) 1 d . . P B 4
O1A O 0.4154(14) 0.726(3) 0.525(4) 0.034(6) Uani 0.486(15) 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.031(15) . ?
Pd1 C13 2.016(16) . ?
Pd1 N1 2.055(15) . ?
Pd1 C11 2.050(14) . ?
Pd1 N1A 2.050(14) . ?
Pd1 C11A 2.055(15) . ?
N2 C12 1.16(2) . ?
N2 K1 2.760(16) . ?
N2 K1 2.997(17) 3_666 ?
N2 K1 2.925(16) 2_646 ?
N2 K1A 2.779(16) . ?
N2 K1A 2.904(16) 2_646 ?
N2 K1A 3.000(17) 3_667 ?
N3 C13 1.14(2) . ?
N3 K1 3.159(16) 2_646 ?
N3 K1A 3.154(16) 2_646 ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.42(3) . ?
C1 N1 1.32(2) . ?
C1 C11A 1.32(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(3) . ?
C2 F1A 1.06(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C4 F2A 1.52(6) . ?
C5 C6 1.45(2) . ?
C5 N1 1.41(2) . ?
C5 C11A 1.41(2) . ?
C6 C7 1.40(2) . ?
C6 C11 1.43(2) . ?
C6 N1A 1.43(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.31(3) . ?
C7 F2 1.42(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C9 F1 1.31(2) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.34(2) . ?
C10 N1A 1.34(2) . ?
C12 K1 3.051(18) 2_646 ?
C12 K1A 3.527(16) 3_667 ?
C12 K1A 3.033(18) 2_646 ?
C13 K1 3.256(17) 2_646 ?
C13 K1A 3.247(17) 2_646 ?
K1 K1 4.299(9) 4_576 ?
K1 K1 4.299(9) 4_575 ?
K1 K1 4.979(17) 3_667 ?
K1 K1 3.336(16) 3_666 ?
K1 O1 2.78(3) . ?
K1 O1 2.80(3) 4_576 ?
K1A K1A 4.279(9) 4_575 ?
K1A K1A 4.279(9) 4_576 ?
K1A K1A 3.368(15) 3_667 ?
K1A O1A 2.78(3) 4_576 ?
K1A O1A 2.78(3) . ?

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
C12 Pd1 N1 92.4(6) . . ?
C12 Pd1 C11 174.5(7) . . ?
C12 Pd1 N1A 174.5(7) . . ?
C12 Pd1 C11A 92.4(6) . . ?
C13 Pd1 C12 92.7(7) . . ?
C13 Pd1 N1 174.9(6) . . ?
C13 Pd1 C11 92.8(6) . . ?
C13 Pd1 N1A 92.8(6) . . ?
C13 Pd1 C11A 174.9(6) . . ?
C11 Pd1 N1 82.1(6) . . ?
N1A Pd1 C11A 82.1(6) . . ?
C12 N2 K1 140.7(13) . . ?
C12 N2 K1 84.9(11) . 2_646 ?
C12 N2 K1 108.9(11) . 3_666 ?
C12 N2 K1A 140.5(13) . . ?
C12 N2 K1A 85.0(11) . 2_646 ?
C12 N2 K1A 107.3(11) . 3_667 ?
C13 N3 K1 84.6(11) . 2_646 ?
C13 N3 K1A 84.3(11) . 2_646 ?
C2 C1 H1A 118.8 . . ?
C2 C1 H1B 118.8 . . ?
N1 C1 H1A 118.8 . . ?
N1 C1 C2 122.4(17) . . ?
C11A C1 H1B 118.8 . . ?
C11A C1 C2 122.4(17) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2 121.1 . . ?
F1A C2 C1 124(4) . . ?
F1A C2 C3 118(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(19) . . ?
C3 C4 F2A 132(3) . . ?
C5 C4 H4 119.2 . . ?
C5 C4 F2A 107(3) . . ?
C4 C5 C6 128.2(16) . . ?
C4 C5 N1 118.9(17) . . ?
C4 C5 C11A 118.9(17) . . ?
N1 C5 C6 112.9(15) . . ?
C11A C5 C6 112.9(15) . . ?
C7 C6 C5 125.0(16) . . ?
C7 C6 C11 115.9(16) . . ?
C7 C6 N1A 115.9(16) . . ?
C11 C6 C5 119.1(14) . . ?
N1A C6 C5 119.1(14) . . ?
C6 C7 H7 117.3 . . ?
C6 C7 F2 116.7(17) . . ?
C8 C7 C6 125.4(18) . . ?
C8 C7 H7 117.3 . . ?
C8 C7 F2 117.9(15) . . ?
C7 C8 H8 122.0 . . ?
C7 C8 C9 115.9(16) . . ?
C9 C8 H8 122.0 . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.1(18) . . ?
C10 C9 H9 118.5 . . ?
F1 C9 C8 117.3(16) . . ?
F1 C9 C10 119.6(18) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 H10A 121.0 . . ?
C11 C10 C9 118.0(17) . . ?
C11 C10 H10 121.0 . . ?
N1A C10 C9 118.0(17) . . ?
N1A C10 H10A 121.0 . . ?
Pd1 C12 K1 108.8(7) . 2_646 ?
Pd1 C12 K1A 108.7(7) . 2_646 ?
Pd1 C12 K1A 126.6(6) . 3_667 ?
N2 C12 Pd1 178.4(15) . . ?
N2 C12 K1 72.7(10) . 2_646 ?
N2 C12 K1A 54.3(10) . 3_667 ?
N2 C12 K1A 72.5(10) . 2_646 ?
Pd1 C13 K1 102.1(6) . 2_646 ?
Pd1 C13 K1A 101.8(6) . 2_646 ?
N3 C13 Pd1 177.0(15) . . ?
N3 C13 K1 75.0(11) . 2_646 ?
N3 C13 K1A 75.2(11) . 2_646 ?
C1 N1 Pd1 125.3(12) . . ?
C1 N1 C5 119.9(15) . . ?
C5 N1 Pd1 114.8(11) . . ?
C6 C11 Pd1 111.1(11) . . ?
C10 C11 Pd1 127.3(12) . . ?
C10 C11 C6 121.6(15) . . ?
C6 N1A Pd1 111.1(11) . . ?
C10 N1A Pd1 127.3(12) . . ?
C10 N1A C6 121.6(15) . . ?
C1 C11A Pd1 125.3(12) . . ?
C1 C11A C5 119.9(15) . . ?
C5 C11A Pd1 114.8(11) . . ?
N2 K1 N2 91.9(4) 2_656 3_666 ?
N2 K1 N2 109.3(4) . 3_666 ?
N2 K1 N2 158.7(4) . 2_656 ?
N2 K1 N3 83.7(4) . 2_656 ?
N2 K1 N3 82.2(4) 3_666 2_656 ?
N2 K1 N3 97.5(5) 2_656 2_656 ?
N2 K1 C12 85.0(4) 3_666 2_656 ?
N2 K1 C12 22.3(4) 2_656 2_656 ?
N2 K1 C12 153.1(5) . 2_656 ?
N2 K1 C13 79.2(4) 3_666 2_656 ?
N2 K1 C13 77.4(4) 2_656 2_656 ?
N2 K1 C13 103.9(5) . 2_656 ?
N2 K1 K1 58.0(4) . 3_666 ?
N2 K1 K1 146.8(4) 3_666 3_667 ?
N2 K1 K1 143.2(5) 2_656 3_666 ?
N2 K1 K1 44.1(3) 2_656 4_576 ?
N2 K1 K1 42.8(3) 3_666 4_575 ?
N2 K1 K1 114.6(4) . 4_576 ?
N2 K1 K1 134.7(4) . 4_575 ?
N2 K1 K1 52.9(3) . 3_667 ?
N2 K1 K1 51.3(4) 3_666 3_666 ?
N2 K1 K1 136.0(4) 3_666 4_576 ?
N2 K1 K1 63.5(4) 2_656 4_575 ?
N2 K1 K1 107.5(4) 2_656 3_667 ?
N2 K1 O1 88.0(7) . 4_576 ?
N2 K1 O1 109.8(7) . . ?
N3 K1 C13 20.5(4) 2_656 2_656 ?
N3 K1 K1 77.8(4) 2_656 3_666 ?
N3 K1 K1 116.2(3) 2_656 4_575 ?
N3 K1 K1 101.0(3) 2_656 4_576 ?
N3 K1 K1 69.0(3) 2_656 3_667 ?
C12 K1 N3 75.5(4) 2_656 2_656 ?
C12 K1 C13 55.2(4) 2_656 2_656 ?
C12 K1 K1 54.6(3) 2_656 4_576 ?
C12 K1 K1 131.2(5) 2_656 3_666 ?
C12 K1 K1 71.1(4) 2_656 4_575 ?
C12 K1 K1 102.8(4) 2_656 3_667 ?
C13 K1 K1 79.2(3) 2_656 3_667 ?
C13 K1 K1 103.0(3) 2_656 4_575 ?
C13 K1 K1 91.7(4) 2_656 3_666 ?
C13 K1 K1 89.1(3) 2_656 4_576 ?
N2 K1A N2 92.3(5) 2_656 3_667 ?
N2 K1A N2 158.8(3) . 2_656 ?
N2 K1A N2 108.8(4) . 3_667 ?
N2 K1A N3 83.5(4) . 2_656 ?
N2 K1A N3 82.3(4) 3_667 2_656 ?
N2 K1A N3 98.0(5) 2_656 2_656 ?
N2 K1A C12 78.2(4) 2_656 3_667 ?
N2 K1A C12 121.9(5) . 3_667 ?
N2 K1A C12 22.5(4) 2_656 2_656 ?
N2 K1A C12 153.0(5) . 2_656 ?
N2 K1A C12 85.7(4) 3_667 2_656 ?
N2 K1A C12 18.4(4) 3_667 3_667 ?
N2 K1A C13 103.7(5) . 2_656 ?
N2 K1A C13 77.8(4) 2_656 2_656 ?
N2 K1A C13 79.6(4) 3_667 2_656 ?
N2 K1A K1A 134.3(4) . 4_576 ?
N2 K1A K1A 44.5(4) 2_656 4_575 ?
N2 K1A K1A 143.6(5) 2_656 3_667 ?
N2 K1A K1A 42.7(3) 3_667 4_576 ?
N2 K1A K1A 114.4(4) . 4_575 ?
N2 K1A K1A 63.7(4) 2_656 4_576 ?
N2 K1A K1A 51.4(4) 3_667 3_667 ?
N2 K1A K1A 57.5(4) . 3_667 ?
N2 K1A K1A 136.7(4) 3_667 4_575 ?
N3 K1A C12 73.0(4) 2_656 3_667 ?
N3 K1A C13 20.5(4) 2_656 2_656 ?
N3 K1A K1A 116.3(3) 2_656 4_576 ?
N3 K1A K1A 101.1(3) 2_656 4_575 ?
N3 K1A K1A 77.7(4) 2_656 3_667 ?
C12 K1A N3 75.8(4) 2_656 2_656 ?
C12 K1A C12 68.4(4) 2_656 3_667 ?
C12 K1A C13 55.5(4) 2_656 2_656 ?
C12 K1A K1A 121.7(3) 3_667 4_575 ?
C12 K1A K1A 132.0(4) 2_656 3_667 ?
C12 K1A K1A 44.4(3) 3_667 4_576 ?
C12 K1A K1A 71.6(4) 2_656 4_576 ?
C12 K1A K1A 54.5(3) 2_656 4_575 ?
C13 K1A C12 65.3(4) 2_656 3_667 ?
C13 K1A K1A 89.1(3) 2_656 4_575 ?
C13 K1A K1A 92.0(4) 2_656 3_667 ?
C13 K1A K1A 103.3(3) 2_656 4_576 ?
O1A K1A N2 87.6(7) . . ?
O1A K1A N2 109.5(7) 4_576 . ?
O1A K1A O1A 74.5(6) . 4_576 ?

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
C1 C2 C3 C4 0(3) . . . . ?
C2 C1 N1 Pd1 -180.0(13) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 C11A Pd1 -180.0(13) . . . . ?
C2 C1 C11A C5 0(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 F2A -178(3) . . . . ?
C3 C4 C5 C6 179.6(18) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C3 C4 C5 C11A -1(3) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C5 C6 C11 178.9(16) . . . . ?
C4 C5 C6 N1A 178.9(16) . . . . ?
C4 C5 N1 Pd1 -179.0(12) . . . . ?
C4 C5 N1 C1 1(2) . . . . ?
C4 C5 C11A Pd1 -179.0(12) . . . . ?
C4 C5 C11A C1 1(2) . . . . ?
C5 C6 C7 C8 179.9(16) . . . . ?
C5 C6 C7 F2 1(2) . . . . ?
C5 C6 C11 Pd1 0.0(16) . . . . ?
C5 C6 C11 C10 179.7(14) . . . . ?
C5 C6 N1A Pd1 0.0(16) . . . . ?
C5 C6 N1A C10 179.7(14) . . . . ?
C6 C5 N1 Pd1 0.1(15) . . . . ?
C6 C5 N1 C1 180.0(13) . . . . ?
C6 C5 C11A Pd1 0.1(15) . . . . ?
C6 C5 C11A C1 180.0(13) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C6 C11 Pd1 -179.1(11) . . . . ?
C7 C6 C11 C10 1(2) . . . . ?
C7 C6 N1A Pd1 -179.1(11) . . . . ?
C7 C6 N1A C10 1(2) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C7 C8 C9 F1 -179.3(17) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C8 C9 C10 N1A 1(3) . . . . ?
C9 C10 C11 Pd1 179.2(12) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C9 C10 N1A Pd1 179.2(12) . . . . ?
C9 C10 N1A C6 0(2) . . . . ?
F1 C9 C10 C11 178.9(17) . . . . ?
F2 C7 C8 C9 -179.6(15) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C5 C6 C7 179.0(14) . . . . ?
N1 C5 C6 C11 -0.1(19) . . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C11 C6 C7 F2 179.8(13) . . . . ?
F1A C2 C3 C4 172(4) . . . . ?
F2A C4 C5 C6 -1(3) . . . . ?
F2A C4 C5 C11A 178(2) . . . . ?
N1A C6 C7 C8 -1(2) . . . . ?
C11A C1 C2 C3 -1(3) . . . . ?
C11A C1 C2 F1A -172(4) . . . . ?
C11A C5 C6 C7 179.0(14) . . . . ?
C11A C5 C6 N1A -0.1(19) . . . . ?
K1 N2 C12 K1 91.5(7) 3_666 . . 2_646 ?
K1 N2 C12 K1 173.8(18) . . . 2_646 ?
K1A N2 C12 K1A -172.7(18) . . . 2_646 ?
K1A N2 C12 K1A -81.2(16) . . . 3_667 ?
K1A N2 C12 K1A 91.5(6) 2_646 . . 3_667 ?
K1A N2 C12 K1A -91.5(6) 3_667 . . 2_646 ?

_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 2.010
_oxdiff_exptl_absorpt_empirical_full_min 0.603

# start Validation Reply Form
_vrf_PLAT342_Pd-dFppy_130K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02778 Ang.  
RESPONSE: This alert could be generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
