data_3-130-1
_audit_creation_date               2024-01-20
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C21 H31 F I N3 Pd'
_chemical_formula_sum              'C21 H31 F I N3 Pd'
_chemical_formula_weight           577.79
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N F Pd I'
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'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     9.84600(10)
_cell_length_b                     15.3637(2)
_cell_length_c                     17.0733(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2582.70(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6699
_cell_measurement_temperature      293.05(13)
_cell_measurement_theta_max        72.9750
_cell_measurement_theta_min        3.8740
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      15.306
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.43168
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_density_diffrn      1.486
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1144
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0288
_diffrn_reflns_av_unetI/netI       0.0328
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              12944
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.967
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.234
_diffrn_reflns_theta_min           3.871
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        293.05(13)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  31.00   0.50    0.50    --    0.00 -82.00 -30.00   94
  2  ω    -31.00  26.00   0.50    0.50    --    0.00 -82.00-120.00  114
  3  ω    -28.00   6.00   0.50    0.50    --    0.00 -82.00  60.00   68
  4  ω     90.00 119.00   0.50    0.60    --   95.80 -77.00  30.00   58
  5  ω    152.00 185.00   0.50    0.60    --   95.80  77.00-120.00   66
  6  ω     15.00 119.00   0.50    0.60    --   95.80 -61.00 120.00  208
  7  ω     83.00 128.00   0.50    0.60    --   95.80  15.00  30.00   90
  8  ω     22.00 100.00   0.50    0.60    --   95.80 -45.00 120.00  156
  9  ω    133.00 159.00   0.50    0.60    --   95.80  15.00  30.00   52
 10  ω     88.00 174.00   0.50    0.60    --   95.80  82.00-150.00  172
 11  ω      6.00 112.00   0.50    0.60    --   95.80 -30.00-150.00  212
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0402842000
_diffrn_orient_matrix_UB_12        0.0478635000
_diffrn_orient_matrix_UB_13        -0.0757891000
_diffrn_orient_matrix_UB_21        -0.0233052000
_diffrn_orient_matrix_UB_22        -0.0841530000
_diffrn_orient_matrix_UB_23        -0.0471884000
_diffrn_orient_matrix_UB_31        -0.1493940000
_diffrn_orient_matrix_UB_32        0.0261040000
_diffrn_orient_matrix_UB_33        -0.0130622000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.742
_reflns_Friedel_fraction_full      0.997
_reflns_Friedel_fraction_max       0.948
_reflns_number_gt                  4724
_reflns_number_total               5108
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.295
_refine_diff_density_min           -1.251
_refine_diff_density_rms           0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 1847 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.012(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       181
_refine_ls_number_reflns           5108
_refine_ls_number_restraints       241
_refine_ls_R_factor_all            0.0592
_refine_ls_R_factor_gt             0.0553
_refine_ls_restrained_S_all        1.017
_refine_ls_shift/su_max            0.007
_refine_ls_shift/su_mean           0.004
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0891P)²+6.5073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1520
_refine_ls_wR_factor_ref           0.1557
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C16, C13, C15, C14, N2
 with sigma for 1-2 distances of 0.0006 and sigma for 1-3 distances of 0.0006
 C9, C8, C10, C11, N1
 with sigma for 1-2 distances of 0.0006 and sigma for 1-3 distances of 0.0006
 N2, C16
 with sigma for 1-2 distances of 0.00008 and sigma for 1-3 distances of 0.00008
3. Uiso/Uaniso restraints and constraints
C16 \\sim C13 \\sim C14 \\sim C15 \\sim N2: within 2A with sigma of 0.00006 and
sigma for terminal atoms of 0.00012 within 2A
C16 \\sim N2: within 2A with sigma of 0.0005 and sigma for terminal atoms of
0.001 within 2A
Uanis(C10) = Uanis(C9)
Uanis(C11) = Uanis(C9)
Uanis(C16) = Uanis(C15)
Uanis(C13) = Uanis(C16)
Uanis(C16) = Uanis(C14)
Uanis(C9) = Uanis(C16) = Uanis(C8)
Uanis(N2) = Uanis(C16)
Uanis(C19) = Uanis(C20) = Uanis(C18) = Uanis(C21)
Uanis(N1) = Uanis(C9)
4. Rigid body (RIGU) restrains
 C13, I1, Pd1, C7, C12, C17, N1, N2, C1, N3, C9, C16, C2, C6, C19, C8, C10,
 C11, C14, C15, H2, C3, C5, H6, C18, C20, C21, H8A, H8B, H8C, H10A, H10B, H10C,
 H11A, H11B, H11C, H13A, H13B, H13C, H14A, H14B, H14C, H15A, H15B, H15C, H3, C4,
  H5, H18A, H18B, H18C, H20A, H20B, H20C, H21A, H21B, H21C, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C20, I1, Pd1, C7, C12, C17, N1, N2, C1, N3, C9, C16, C2, C6, C19, C8, C10,
 C11, C13, C14, C15, H2, C3, C5, H6, C18, C21, H8A, H8B, H8C, H10A, H10B, H10C,
 H11A, H11B, H11C, H13A, H13B, H13C, H14A, H14B, H14C, H15A, H15B, H15C, H3, C4,
  H5, H18A, H18B, H18C, H20A, H20B, H20C, H21A, H21B, H21C, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C)
;
_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
 I1 I 0.52354(6) 0.10090(4) 0.41419(3) 0.08302(15) Uani 1 1 d . . . . .
 Pd1 Pd 0.65234(4) 0.21727(3) 0.32006(2) 0.04978(9) Uani 1 1 d . . . . .
 F1 F 0.7635(9) 0.6303(3) 0.3964(4) 0.130(3) Uani 1 1 d . . . . .
 N1 N 0.3844(7) 0.3047(6) 0.2633(3) 0.10540(3) Uani 1 1 d . U . . .
 N2 N 0.7869(7) 0.3009(6) 0.1811(3) 0.10540(3) Uani 1 1 d . U . . .
 N3 N 0.9173(6) 0.1445(4) 0.3960(3) 0.0627(11) Uani 1 1 d . . . . .
 C1 C 0.7577(6) 0.3913(4) 0.2904(3) 0.0511(9) Uani 1 1 d . . . . .
 C2 C 0.6901(9) 0.4617(5) 0.2549(5) 0.0758(16) Uani 1 1 d . . . . .
 H2 H 0.646018 0.455036 0.207138 0.091 Uiso 1 1 calc R U . . .
 C3 C 0.6907(10) 0.5416(6) 0.2933(6) 0.0872(15) Uani 1 1 d . . . . .
 H3 H 0.644143 0.588810 0.272364 0.105 Uiso 1 1 calc R U . . .
 C4 C 0.7608(10) 0.5500(5) 0.3622(6) 0.0831(12) Uani 1 1 d . . . . .
 C5 C 0.8283(9) 0.4852(5) 0.3939(4) 0.0718(14) Uani 1 1 d . . . . .
 H5 H 0.876073 0.493654 0.440222 0.086 Uiso 1 1 calc R U . . .
 C6 C 0.8282(7) 0.4052(5) 0.3585(4) 0.0610(11) Uani 1 1 d . . . . .
 H6 H 0.876680 0.359602 0.380947 0.073 Uiso 1 1 calc R U . . .
 C7 C 0.4801(7) 0.2708(4) 0.2815(4) 0.0629(14) Uani 1 1 d . . . . .
 C8 C 0.2712(9) 0.3568(8) 0.1455(4) 0.10540(3) Uani 1 1 d . U . . .
 H8A H 0.181354 0.351965 0.124135 0.158 Uiso 1 1 calc R U . . .
 H8B H 0.327026 0.310800 0.125316 0.158 Uiso 1 1 calc R U . . .
 H8C H 0.309517 0.412017 0.131065 0.158 Uiso 1 1 calc R U . . .
 C9 C 0.2645(9) 0.3502(8) 0.2330(4) 0.10540(3) Uani 1 1 d . U . . .
 C10 C 0.1452(9) 0.2959(8) 0.2507(4) 0.10540(3) Uani 1 1 d . U . . .
 H10A H 0.122376 0.301691 0.305117 0.158 Uiso 1 1 calc R U . . .
 H10B H 0.165649 0.236163 0.239305 0.158 Uiso 1 1 calc R U . . .
 H10C H 0.069831 0.314537 0.219215 0.158 Uiso 1 1 calc R U . . .
 C11 C 0.2621(9) 0.4368(7) 0.2681(4) 0.10540(3) Uani 1 1 d . U . . .
 H11A H 0.263676 0.431590 0.324148 0.158 Uiso 1 1 calc R U . . .
 H11B H 0.180977 0.466643 0.252304 0.158 Uiso 1 1 calc R U . . .
 H11C H 0.340135 0.469100 0.251022 0.158 Uiso 1 1 calc R U . . .
 C12 C 0.7479(6) 0.3062(4) 0.2499(3) 0.0535(11) Uani 1 1 d . . . . .
 C13 C 0.8866(9) 0.2458(8) 0.0620(4) 0.10540(3) Uani 1 1 d . U . . .
 H13A H 0.854994 0.294091 0.031250 0.158 Uiso 1 1 calc R U . . .
 H13B H 0.900738 0.196402 0.028541 0.158 Uiso 1 1 calc R U . . .
 H13C H 0.970497 0.261104 0.087044 0.158 Uiso 1 1 calc R U . . .
 C14 C 0.6451(9) 0.2319(8) 0.0913(4) 0.10540(3) Uani 1 1 d . U . . .
 H14A H 0.582417 0.191888 0.114922 0.158 Uiso 1 1 calc R U . . .
 H14B H 0.652044 0.219762 0.036248 0.158 Uiso 1 1 calc R U . . .
 H14C H 0.613326 0.290345 0.098684 0.158 Uiso 1 1 calc R U . . .
 C15 C 0.8252(10) 0.1444(7) 0.1623(4) 0.10540(3) Uani 1 1 d . U . . .
 H15A H 0.921992 0.148127 0.168077 0.158 Uiso 1 1 calc R U . . .
 H15B H 0.802858 0.095571 0.129683 0.158 Uiso 1 1 calc R U . . .
 H15C H 0.783994 0.137194 0.212808 0.158 Uiso 1 1 calc R U . . .
 C16 C 0.7758(9) 0.2223(8) 0.1270(4) 0.10540(3) Uani 1 1 d . U . . .
 C17 C 0.8259(7) 0.1748(4) 0.3629(4) 0.0581(13) Uani 1 1 d . . . . .
 C18 C 1.1378(11) 0.1719(8) 0.4532(7) 0.1173(16) Uani 1 1 d . . . . .
 H18A H 1.187060 0.174873 0.404723 0.176 Uiso 1 1 calc R U . . .
 H18B H 1.198005 0.153798 0.494342 0.176 Uiso 1 1 calc R U . . .
 H18C H 1.101222 0.228161 0.465396 0.176 Uiso 1 1 calc R U . . .
 C19 C 1.0209(11) 0.1055(8) 0.4453(7) 0.1173(16) Uani 1 1 d . . . . .
 C20 C 1.0701(11) 0.0250(8) 0.4103(6) 0.1173(16) Uani 1 1 d . . . . .
 H20A H 0.994399 -0.008808 0.392144 0.176 Uiso 1 1 calc R U . . .
 H20B H 1.119822 -0.007670 0.448697 0.176 Uiso 1 1 calc R U . . .
 H20C H 1.128586 0.038438 0.366942 0.176 Uiso 1 1 calc R U . . .
 C21 C 0.9566(11) 0.1004(8) 0.5270(7) 0.1173(16) Uani 1 1 d . . . . .
 H21A H 0.917738 0.155806 0.540249 0.176 Uiso 1 1 calc R U . . .
 H21B H 1.024924 0.085431 0.564736 0.176 Uiso 1 1 calc R U . . .
 H21C H 0.886741 0.056793 0.527099 0.176 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 Pd1 2.7180(7) . ?
 Pd1 C7 1.996(7) . ?
 Pd1 C12 2.047(6) . ?
 Pd1 C17 1.970(7) . ?
 F1 C4 1.365(10) . ?
 N1 C7 1.121(10) . ?
 N1 C9 1.466(12) . ?
 N2 C12 1.238(8) . ?
 N2 C16 1.525(14) . ?
 N3 C17 1.160(9) . ?
 N3 C19 1.452(12) . ?
 C1 C2 1.407(10) . ?
 C1 C6 1.371(9) . ?
 C1 C12 1.482(9) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.391(12) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.370(14) . ?
 C4 C5 1.313(12) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.370(10) . ?
 C6 H6 0.9300 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C8 C9 1.499(10) . ?
 C9 C10 1.472(15) . ?
 C9 C11 1.459(15) . ?
 C10 H10A 0.9600 . ?
 C10 H10B 0.9600 . ?
 C10 H10C 0.9600 . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C13 C16 1.598(12) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C14 C16 1.431(12) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C15 C16 1.425(15) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C18 C19 1.544(17) . ?
 C19 C20 1.457(17) . ?
 C19 C21 1.533(16) . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C7 Pd1 I1 94.0(2) . . ?
 C7 Pd1 C12 85.5(3) . . ?
 C12 Pd1 I1 179.24(18) . . ?
 C17 Pd1 I1 88.13(19) . . ?
 C17 Pd1 C7 174.7(3) . . ?
 C17 Pd1 C12 92.3(3) . . ?
 C7 N1 C9 175.1(8) . . ?
 C12 N2 C16 127.2(8) . . ?
 C17 N3 C19 173.1(8) . . ?
 C2 C1 C12 116.5(6) . . ?
 C6 C1 C2 119.0(6) . . ?
 C6 C1 C12 124.4(6) . . ?
 C1 C2 H2 120.9 . . ?
 C3 C2 C1 118.3(7) . . ?
 C3 C2 H2 120.9 . . ?
 C2 C3 H3 120.3 . . ?
 C4 C3 C2 119.3(8) . . ?
 C4 C3 H3 120.3 . . ?
 F1 C4 C3 117.5(8) . . ?
 C5 C4 F1 119.9(9) . . ?
 C5 C4 C3 122.5(8) . . ?
 C4 C5 H5 120.1 . . ?
 C4 C5 C6 119.9(8) . . ?
 C6 C5 H5 120.1 . . ?
 C1 C6 H6 119.6 . . ?
 C5 C6 C1 120.9(7) . . ?
 C5 C6 H6 119.6 . . ?
 N1 C7 Pd1 175.7(7) . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C9 C8 H8A 109.5 . . ?
 C9 C8 H8B 109.5 . . ?
 C9 C8 H8C 109.5 . . ?
 N1 C9 C8 110.4(7) . . ?
 N1 C9 C10 107.4(9) . . ?
 C10 C9 C8 106.1(8) . . ?
 C11 C9 N1 107.7(8) . . ?
 C11 C9 C8 110.4(9) . . ?
 C11 C9 C10 114.8(8) . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C9 C11 H11A 109.5 . . ?
 C9 C11 H11B 109.5 . . ?
 C9 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N2 C12 Pd1 130.9(6) . . ?
 N2 C12 C1 118.7(7) . . ?
 C1 C12 Pd1 110.2(4) . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C16 C13 H13A 109.5 . . ?
 C16 C13 H13B 109.4 . . ?
 C16 C13 H13C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C16 C14 H14A 109.5 . . ?
 C16 C14 H14B 109.4 . . ?
 C16 C14 H14C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C16 C15 H15A 109.4 . . ?
 C16 C15 H15B 109.5 . . ?
 C16 C15 H15C 109.5 . . ?
 N2 C16 C13 101.1(8) . . ?
 C14 C16 N2 104.0(8) . . ?
 C14 C16 C13 107.1(6) . . ?
 C15 C16 N2 112.6(7) . . ?
 C15 C16 C13 104.5(8) . . ?
 C15 C16 C14 125.0(11) . . ?
 N3 C17 Pd1 170.7(6) . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 N3 C19 C18 107.6(9) . . ?
 N3 C19 C20 110.2(9) . . ?
 N3 C19 C21 105.0(8) . . ?
 C20 C19 C18 110.4(10) . . ?
 C20 C19 C21 117.8(10) . . ?
 C21 C19 C18 105.2(10) . . ?
 C19 C20 H20A 109.4 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 F1 C4 C5 C6 -178.4(8) . . . . ?
 C1 C2 C3 C4 2.4(13) . . . . ?
 C2 C1 C6 C5 3.0(10) . . . . ?
 C2 C1 C12 Pd1 -117.9(6) . . . . ?
 C2 C1 C12 N2 57.2(9) . . . . ?
 C2 C3 C4 F1 177.4(9) . . . . ?
 C2 C3 C4 C5 0.2(15) . . . . ?
 C3 C4 C5 C6 -1.2(14) . . . . ?
 C4 C5 C6 C1 -0.4(12) . . . . ?
 C6 C1 C2 C3 -3.9(11) . . . . ?
 C6 C1 C12 Pd1 62.6(7) . . . . ?
 C6 C1 C12 N2 -122.2(8) . . . . ?
 C12 N2 C16 C13 -161.1(8) . . . . ?
 C12 N2 C16 C14 87.9(10) . . . . ?
 C12 N2 C16 C15 -50.1(12) . . . . ?
 C12 C1 C2 C3 176.6(7) . . . . ?
 C12 C1 C6 C5 -177.6(7) . . . . ?
 C16 N2 C12 Pd1 -0.9(12) . . . . ?
 C16 N2 C12 C1 -174.8(7) . . . . ?

_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  1.996
_oxdiff_exptl_absorpt_empirical_full_min  0.754
