# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sfm-199
_database_code_depnum_ccdc_archive 'CCDC 2255463'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H5 Br2 F5 N Pd, C16 H36 N'
_chemical_formula_sum            'C27 H41 Br2 F5 N2 Pd'
_chemical_formula_weight         754.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H41Br2F5N2Pd
_chemical_oxdiff_usercomment     Yellow
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'
Br Br -0.6763 1.2805 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8832(12)
_cell_length_b                   10.4913(12)
_cell_length_c                   16.8579(14)
_cell_angle_alpha                75.651(9)
_cell_angle_beta                 87.092(8)
_cell_angle_gamma                71.514(10)
_cell_volume                     1605.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    298
_cell_measurement_theta_max      75.0480
_cell_measurement_theta_min      4.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 4 -1 0.0920
-1 6 4 0.0725
2 -5 1 0.1084
-2 5 -1 0.1008
-6 -3 1 0.0718
1 0 10 0.0892
0 0 -10 0.0598

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.163
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
6.0065 4.0145 -0.9865 0.2071 -0.0994 0.9836
-1.0114 5.9903 3.9848 0.9881 0.1541 -0.0657
2.0087 -4.9886 1.0138 -0.9136 0.3020 0.1786
-2.0087 4.9886 -1.0138 0.9136 -0.3020 -0.1786
-6.0076 -3.0155 0.9849 -0.0524 0.0662 -0.9624
0.9977 0.0018 10.0066 -0.0916 0.9583 0.0356
0.0043 0.0007 -10.0043 0.0225 -0.9371 0.1123

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9382
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.190
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  33.00   1.00    1.73    --  -41.06  37.00-120.00   96
  2  ω   -111.00 -17.00   1.00    1.73    --  -41.06 -37.00  60.00   94
  3  ω    -74.00  24.00   1.00    1.73    --  -41.06  77.00 -30.00   98
  4  ω     35.00 112.00   1.00    6.92    --  110.01 -77.00   0.00   77
  5  ω     65.00 116.00   1.00    6.92    --  110.01-125.00   0.00   51
  6  ω     50.00 136.00   1.00    6.92    --  110.01 -45.00  90.00   86
  7  ω     34.00 107.00   1.00    6.92    --  110.01 -94.00 120.00   73
  8  ω     37.00 130.00   1.00    6.92    --  110.01 -45.00-150.00   93
  9  ω     31.00 161.00   1.00    6.92    --  110.01 -15.00 -30.00  130
 10  ω     37.00 108.00   1.00    6.92    --  110.01-125.00 -90.00   71
 11  ω    118.00 176.00   1.00    6.92    --  110.01  45.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0693213000
_diffrn_orient_matrix_UB_12      0.1547540000
_diffrn_orient_matrix_UB_13      -0.0022682000
_diffrn_orient_matrix_UB_21      0.0209336000
_diffrn_orient_matrix_UB_22      -0.0330630000
_diffrn_orient_matrix_UB_23      0.0936813000
_diffrn_orient_matrix_UB_31      0.1476291000
_diffrn_orient_matrix_UB_32      0.0213810000
_diffrn_orient_matrix_UB_33      -0.0111624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             6236
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.024
_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)+(0.1003P)²+0.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00D(H00C,H00D), C00I(H00E,H00F), C00K(H00G,H00H), C00L(H00I,
 H00J), C00O(H00K,H00L), C00P(H00M,H00N), C00Q(H00O,H00P), C00S(H00Q,H00R),
 C00V(H00S,H00T), C00W(H00U,H00V), C00X(H00W,H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00), C00F(H0AA), C00R(H1AA), C00T(H2AA), C00U(H3AA)
2.c Idealised Me refined as rotating group:
 C00Y(H00Y,H,HA), C00Z(H00Z,HB,HC), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_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
Pd01 Pd 0.25725(4) 0.46827(5) 0.35778(3) 0.0661(2) Uani 1 1 d . . . . .
Br02 Br 0.11901(9) 0.69442(8) 0.27510(5) 0.0876(3) Uani 1 1 d . . . . .
Br03 Br 0.39632(10) 0.23782(9) 0.43352(6) 0.0949(3) Uani 1 1 d . . . . .
F004 F 0.5063(5) 0.4862(6) 0.2344(3) 0.0995(13) Uani 1 1 d . . . . .
F005 F 0.1135(5) 0.3123(5) 0.2662(3) 0.0971(13) Uani 1 1 d . . . . .
F006 F 0.1764(6) 0.2342(6) 0.1268(4) 0.1127(17) Uani 1 1 d . . . . .
N007 N 0.2085(6) 0.5378(6) 0.4661(3) 0.0677(12) Uani 1 1 d . . . . .
N008 N 0.5590(6) 0.8672(6) 0.2303(4) 0.0724(13) Uani 1 1 d . . . . .
F009 F 0.5656(7) 0.4078(7) 0.0945(4) 0.127(2) Uani 1 1 d . . . . .
F00A F 0.4010(7) 0.2801(7) 0.0398(3) 0.1240(19) Uani 1 1 d . . . . .
C00B C 0.3055(7) 0.4054(6) 0.2553(4) 0.0679(14) Uani 1 1 d . . . . .
C00C C 0.4589(7) 0.9270(8) 0.1560(4) 0.0784(17) Uani 1 1 d . . . . .
H00A H 0.3823 1.0054 0.1663 0.094 Uiso 1 1 calc R . . . .
H00B H 0.5109 0.9629 0.1101 0.094 Uiso 1 1 calc R . . . .
C00D C 0.6184(8) 0.9802(7) 0.2390(5) 0.0806(18) Uani 1 1 d . . . . .
H00C H 0.6671 1.0063 0.1891 0.097 Uiso 1 1 calc R . . . .
H00D H 0.5387 1.0608 0.2430 0.097 Uiso 1 1 calc R . . . .
C00E C 0.0787(8) 0.6153(8) 0.4803(6) 0.084(2) Uani 1 1 d . . . . .
H00 H 0.0064 0.6396 0.4410 0.101 Uiso 1 1 calc R . . . .
C00F C 0.3123(9) 0.5096(8) 0.5225(4) 0.0807(18) Uani 1 1 d . . . . .
H0AA H 0.4035 0.4538 0.5146 0.097 Uiso 1 1 calc R . . . .
C00G C 0.2262(8) 0.3398(7) 0.2251(5) 0.0776(17) Uani 1 1 d . . . . .
C00H C 0.2563(9) 0.2980(8) 0.1538(5) 0.0834(19) Uani 1 1 d . . . . .
C00I C 0.6758(8) 0.7385(7) 0.2217(5) 0.0831(19) Uani 1 1 d . . . . .
H00E H 0.6323 0.6684 0.2198 0.100 Uiso 1 1 calc R . . . .
H00F H 0.7369 0.7043 0.2707 0.100 Uiso 1 1 calc R . . . .
C00J C 0.4191(8) 0.4244(7) 0.2095(5) 0.0775(17) Uani 1 1 d . . . . .
C00K C 0.4787(8) 0.8228(8) 0.3064(5) 0.0808(17) Uani 1 1 d . . . . .
H00G H 0.4435 0.7501 0.2987 0.097 Uiso 1 1 calc R . . . .
H00H H 0.5459 0.7832 0.3527 0.097 Uiso 1 1 calc R . . . .
C00L C 0.3537(9) 0.9364(8) 0.3277(5) 0.086(2) Uani 1 1 d . . . . .
H00I H 0.3861 1.0108 0.3354 0.103 Uiso 1 1 calc R . . . .
H00J H 0.2823 0.9742 0.2835 0.103 Uiso 1 1 calc R . . . .
C00M C 0.3682(10) 0.3214(8) 0.1089(5) 0.091(2) Uani 1 1 d . . . . .
C00N C 0.4529(9) 0.3853(9) 0.1360(5) 0.088(2) Uani 1 1 d . . . . .
C00O C 0.2895(9) 0.8760(10) 0.4057(5) 0.092(2) Uani 1 1 d . . . . .
H00K H 0.2603 0.8001 0.3975 0.111 Uiso 1 1 calc R . . . .
H00L H 0.3624 0.8382 0.4492 0.111 Uiso 1 1 calc R . . . .
C00P C 0.7187(9) 0.9459(10) 0.3096(6) 0.098(2) Uani 1 1 d . . . . .
H00M H 0.7996 0.8655 0.3069 0.118 Uiso 1 1 calc R . . . .
H00N H 0.6709 0.9236 0.3604 0.118 Uiso 1 1 calc R . . . .
C00Q C 0.3924(9) 0.8325(10) 0.1299(5) 0.091(2) Uani 1 1 d . . . . .
H00O H 0.3443 0.7912 0.1759 0.109 Uiso 1 1 calc R . . . .
H00P H 0.4666 0.7584 0.1137 0.109 Uiso 1 1 calc R . . . .
C00R C 0.0471(11) 0.6613(10) 0.5512(7) 0.104(3) Uani 1 1 d . . . . .
H1AA H -0.0465 0.7097 0.5607 0.125 Uiso 1 1 calc R . . . .
C00S C 0.7697(9) 0.7534(9) 0.1477(6) 0.094(2) Uani 1 1 d . . . . .
H00Q H 0.8284 0.8094 0.1534 0.113 Uiso 1 1 calc R . . . .
H00R H 0.7105 0.7990 0.0983 0.113 Uiso 1 1 calc R . . . .
C00T C 0.2881(13) 0.5604(10) 0.5914(5) 0.106(3) Uani 1 1 d . . . . .
H2AA H 0.3631 0.5439 0.6276 0.127 Uiso 1 1 calc R . . . .
C00U C 0.1514(14) 0.6361(10) 0.6064(6) 0.111(3) Uani 1 1 d . . . . .
H3AA H 0.1321 0.6688 0.6536 0.133 Uiso 1 1 calc R . . . .
C00V C 0.8649(12) 0.6088(13) 0.1420(8) 0.130(4) Uani 1 1 d . . . . .
H00S H 0.9213 0.5641 0.1925 0.156 Uiso 1 1 calc R . . . .
H00T H 0.8043 0.5541 0.1374 0.156 Uiso 1 1 calc R . . . .
C00W C 0.7718(11) 1.0710(12) 0.3083(7) 0.116(3) Uani 1 1 d . . . . .
H00U H 0.6898 1.1530 0.3057 0.139 Uiso 1 1 calc R . . . .
H00V H 0.8249 1.0527 0.3589 0.139 Uiso 1 1 calc R . . . .
C00X C 0.2867(12) 0.9105(14) 0.0594(7) 0.128(4) Uani 1 1 d . . . . .
H00W H 0.2138 0.9852 0.0760 0.154 Uiso 1 1 calc R . . . .
H00X H 0.3357 0.9519 0.0140 0.154 Uiso 1 1 calc R . . . .
C00Y C 0.1644(12) 0.9777(12) 0.4325(8) 0.131(4) Uani 1 1 d . . . . .
H00Y H 0.0844 1.0006 0.3958 0.196 Uiso 1 1 calc GR . . . .
H H 0.1874 1.0601 0.4321 0.196 Uiso 1 1 calc GR . . . .
HA H 0.1406 0.9379 0.4869 0.196 Uiso 1 1 calc GR . . . .
C00Z C 0.8651(13) 1.0996(13) 0.2371(9) 0.138(4) Uani 1 1 d . . . . .
H00Z H 0.8064 1.1519 0.1890 0.207 Uiso 1 1 calc GR . . . .
HB H 0.9263 1.0134 0.2278 0.207 Uiso 1 1 calc GR . . . .
HC H 0.9223 1.1517 0.2492 0.207 Uiso 1 1 calc GR . . . .
C010 C 0.2183(16) 0.8264(19) 0.0316(9) 0.181(7) Uani 1 1 d . . . . .
H01A H 0.1657 0.8783 -0.0187 0.272 Uiso 1 1 calc GR . . . .
H01B H 0.1542 0.8000 0.0723 0.272 Uiso 1 1 calc GR . . . .
H01C H 0.2893 0.7447 0.0226 0.272 Uiso 1 1 calc GR . . . .
C011 C 0.9554(19) 0.608(2) 0.0778(11) 0.226(10) Uani 1 1 d . . . . .
H01D H 0.9248 0.6957 0.0386 0.339 Uiso 1 1 calc GR . . . .
H01E H 0.9544 0.5358 0.0522 0.339 Uiso 1 1 calc GR . . . .
H01F H 1.0505 0.5908 0.0976 0.339 Uiso 1 1 calc GR . . . .


_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
Pd01 Br02 2.4366(10) . ?
Pd01 Br03 2.4301(10) . ?
Pd01 N007 2.108(5) . ?
Pd01 C00B 1.982(7) . ?
F004 C00J 1.365(9) . ?
F005 C00G 1.352(9) . ?
F006 C00H 1.342(9) . ?
N007 C00E 1.330(9) . ?
N007 C00F 1.346(9) . ?
N008 C00C 1.512(9) . ?
N008 C00D 1.519(9) . ?
N008 C00I 1.506(8) . ?
N008 C00K 1.525(9) . ?
F009 C00N 1.339(10) . ?
F00A C00M 1.332(9) . ?
C00B C00G 1.379(10) . ?
C00B C00J 1.368(10) . ?
C00C H00A 0.9700 . ?
C00C H00B 0.9700 . ?
C00C C00Q 1.505(11) . ?
C00D H00C 0.9700 . ?
C00D H00D 0.9700 . ?
C00D C00P 1.488(12) . ?
C00E H00 0.9300 . ?
C00E C00R 1.383(12) . ?
C00F H0AA 0.9300 . ?
C00F C00T 1.374(12) . ?
C00G C00H 1.368(11) . ?
C00H C00M 1.360(13) . ?
C00I H00E 0.9700 . ?
C00I H00F 0.9700 . ?
C00I C00S 1.523(12) . ?
C00J C00N 1.393(11) . ?
C00K H00G 0.9700 . ?
C00K H00H 0.9700 . ?
C00K C00L 1.520(10) . ?
C00L H00I 0.9700 . ?
C00L H00J 0.9700 . ?
C00L C00O 1.513(11) . ?
C00M C00N 1.380(13) . ?
C00O H00K 0.9700 . ?
C00O H00L 0.9700 . ?
C00O C00Y 1.489(13) . ?
C00P H00M 0.9700 . ?
C00P H00N 0.9700 . ?
C00P C00W 1.556(13) . ?
C00Q H00O 0.9700 . ?
C00Q H00P 0.9700 . ?
C00Q C00X 1.508(13) . ?
C00R H1AA 0.9300 . ?
C00R C00U 1.342(15) . ?
C00S H00Q 0.9700 . ?
C00S H00R 0.9700 . ?
C00S C00V 1.534(12) . ?
C00T H2AA 0.9300 . ?
C00T C00U 1.380(15) . ?
C00U H3AA 0.9300 . ?
C00V H00S 0.9700 . ?
C00V H00T 0.9700 . ?
C00V C011 1.368(18) . ?
C00W H00U 0.9700 . ?
C00W H00V 0.9700 . ?
C00W C00Z 1.505(16) . ?
C00X H00W 0.9700 . ?
C00X H00X 0.9700 . ?
C00X C010 1.439(17) . ?
C00Y H00Y 0.9600 . ?
C00Y H 0.9600 . ?
C00Y HA 0.9600 . ?
C00Z H00Z 0.9600 . ?
C00Z HB 0.9600 . ?
C00Z HC 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 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
Br03 Pd01 Br02 176.84(4) . . ?
N007 Pd01 Br02 91.18(15) . . ?
N007 Pd01 Br03 91.95(15) . . ?
C00B Pd01 Br02 88.41(18) . . ?
C00B Pd01 Br03 88.48(18) . . ?
C00B Pd01 N007 178.8(2) . . ?
C00E N007 Pd01 122.7(5) . . ?
C00E N007 C00F 117.2(7) . . ?
C00F N007 Pd01 120.0(5) . . ?
C00C N008 C00D 106.8(5) . . ?
C00C N008 C00K 110.2(5) . . ?
C00D N008 C00K 110.8(6) . . ?
C00I N008 C00C 111.3(6) . . ?
C00I N008 C00D 111.7(5) . . ?
C00I N008 C00K 106.1(5) . . ?
C00G C00B Pd01 122.1(5) . . ?
C00J C00B Pd01 122.5(5) . . ?
C00J C00B C00G 115.5(6) . . ?
N008 C00C H00A 107.9 . . ?
N008 C00C H00B 107.9 . . ?
H00A C00C H00B 107.2 . . ?
C00Q C00C N008 117.8(6) . . ?
C00Q C00C H00A 107.9 . . ?
C00Q C00C H00B 107.9 . . ?
N008 C00D H00C 108.1 . . ?
N008 C00D H00D 108.1 . . ?
H00C C00D H00D 107.3 . . ?
C00P C00D N008 116.7(7) . . ?
C00P C00D H00C 108.1 . . ?
C00P C00D H00D 108.1 . . ?
N007 C00E H00 118.7 . . ?
N007 C00E C00R 122.7(9) . . ?
C00R C00E H00 118.7 . . ?
N007 C00F H0AA 118.9 . . ?
N007 C00F C00T 122.3(8) . . ?
C00T C00F H0AA 118.9 . . ?
F005 C00G C00B 120.8(7) . . ?
F005 C00G C00H 116.3(7) . . ?
C00H C00G C00B 122.9(7) . . ?
F006 C00H C00G 120.9(8) . . ?
F006 C00H C00M 119.1(7) . . ?
C00M C00H C00G 120.0(8) . . ?
N008 C00I H00E 108.1 . . ?
N008 C00I H00F 108.1 . . ?
N008 C00I C00S 116.8(6) . . ?
H00E C00I H00F 107.3 . . ?
C00S C00I H00E 108.1 . . ?
C00S C00I H00F 108.1 . . ?
F004 C00J C00B 120.4(6) . . ?
F004 C00J C00N 115.9(7) . . ?
C00B C00J C00N 123.7(7) . . ?
N008 C00K H00G 108.3 . . ?
N008 C00K H00H 108.3 . . ?
H00G C00K H00H 107.4 . . ?
C00L C00K N008 115.9(6) . . ?
C00L C00K H00G 108.3 . . ?
C00L C00K H00H 108.3 . . ?
C00K C00L H00I 109.9 . . ?
C00K C00L H00J 109.9 . . ?
H00I C00L H00J 108.3 . . ?
C00O C00L C00K 109.0(7) . . ?
C00O C00L H00I 109.9 . . ?
C00O C00L H00J 109.9 . . ?
F00A C00M C00H 121.2(9) . . ?
F00A C00M C00N 118.7(9) . . ?
C00H C00M C00N 120.0(7) . . ?
F009 C00N C00J 120.2(8) . . ?
F009 C00N C00M 122.0(8) . . ?
C00M C00N C00J 117.8(8) . . ?
C00L C00O H00K 108.8 . . ?
C00L C00O H00L 108.8 . . ?
H00K C00O H00L 107.7 . . ?
C00Y C00O C00L 114.0(8) . . ?
C00Y C00O H00K 108.8 . . ?
C00Y C00O H00L 108.8 . . ?
C00D C00P H00M 109.6 . . ?
C00D C00P H00N 109.6 . . ?
C00D C00P C00W 110.1(8) . . ?
H00M C00P H00N 108.2 . . ?
C00W C00P H00M 109.6 . . ?
C00W C00P H00N 109.6 . . ?
C00C C00Q H00O 109.4 . . ?
C00C C00Q H00P 109.4 . . ?
C00C C00Q C00X 111.2(9) . . ?
H00O C00Q H00P 108.0 . . ?
C00X C00Q H00O 109.4 . . ?
C00X C00Q H00P 109.4 . . ?
C00E C00R H1AA 120.0 . . ?
C00U C00R C00E 119.9(9) . . ?
C00U C00R H1AA 120.0 . . ?
C00I C00S H00Q 109.9 . . ?
C00I C00S H00R 109.9 . . ?
C00I C00S C00V 109.0(8) . . ?
H00Q C00S H00R 108.3 . . ?
C00V C00S H00Q 109.9 . . ?
C00V C00S H00R 109.9 . . ?
C00F C00T H2AA 120.3 . . ?
C00F C00T C00U 119.4(9) . . ?
C00U C00T H2AA 120.3 . . ?
C00R C00U C00T 118.4(8) . . ?
C00R C00U H3AA 120.8 . . ?
C00T C00U H3AA 120.8 . . ?
C00S C00V H00S 108.6 . . ?
C00S C00V H00T 108.6 . . ?
H00S C00V H00T 107.5 . . ?
C011 C00V C00S 114.9(14) . . ?
C011 C00V H00S 108.6 . . ?
C011 C00V H00T 108.6 . . ?
C00P C00W H00U 109.0 . . ?
C00P C00W H00V 109.0 . . ?
H00U C00W H00V 107.8 . . ?
C00Z C00W C00P 113.0(9) . . ?
C00Z C00W H00U 109.0 . . ?
C00Z C00W H00V 109.0 . . ?
C00Q C00X H00W 108.7 . . ?
C00Q C00X H00X 108.7 . . ?
H00W C00X H00X 107.6 . . ?
C010 C00X C00Q 114.2(12) . . ?
C010 C00X H00W 108.7 . . ?
C010 C00X H00X 108.7 . . ?
C00O C00Y H00Y 109.5 . . ?
C00O C00Y H 109.5 . . ?
C00O C00Y HA 109.5 . . ?
H00Y C00Y H 109.5 . . ?
H00Y C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00W C00Z H00Z 109.5 . . ?
C00W C00Z HB 109.5 . . ?
C00W C00Z HC 109.5 . . ?
H00Z C00Z HB 109.5 . . ?
H00Z C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
C00V C011 H01E 109.5 . . ?
C00V C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 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
Pd01 N007 C00E C00R -179.7(6) . . . . ?
Pd01 N007 C00F C00T 175.5(6) . . . . ?
Pd01 C00B C00G F005 -1.8(9) . . . . ?
Pd01 C00B C00G C00H 178.7(5) . . . . ?
Pd01 C00B C00J F004 1.3(9) . . . . ?
Pd01 C00B C00J C00N -177.9(6) . . . . ?
F004 C00J C00N F009 0.6(11) . . . . ?
F004 C00J C00N C00M 179.5(7) . . . . ?
F005 C00G C00H F006 0.4(10) . . . . ?
F005 C00G C00H C00M -179.8(7) . . . . ?
F006 C00H C00M F00A -1.2(12) . . . . ?
F006 C00H C00M C00N -179.2(7) . . . . ?
N007 C00E C00R C00U 4.6(13) . . . . ?
N007 C00F C00T C00U 4.0(13) . . . . ?
N008 C00C C00Q C00X 175.4(7) . . . . ?
N008 C00D C00P C00W 178.7(7) . . . . ?
N008 C00I C00S C00V -170.8(8) . . . . ?
N008 C00K C00L C00O -178.2(7) . . . . ?
F00A C00M C00N F009 0.6(13) . . . . ?
F00A C00M C00N C00J -178.3(7) . . . . ?
C00B C00G C00H F006 179.9(7) . . . . ?
C00B C00G C00H C00M -0.4(11) . . . . ?
C00B C00J C00N F009 179.8(7) . . . . ?
C00B C00J C00N C00M -1.3(12) . . . . ?
C00C N008 C00D C00P 178.9(7) . . . . ?
C00C N008 C00I C00S 57.9(9) . . . . ?
C00C N008 C00K C00L -59.3(9) . . . . ?
C00C C00Q C00X C010 -179.7(10) . . . . ?
C00D N008 C00C C00Q 175.9(6) . . . . ?
C00D N008 C00I C00S -61.3(9) . . . . ?
C00D N008 C00K C00L 58.8(8) . . . . ?
C00D C00P C00W C00Z -67.4(12) . . . . ?
C00E N007 C00F C00T -1.4(10) . . . . ?
C00E C00R C00U C00T -1.9(14) . . . . ?
C00F N007 C00E C00R -2.9(10) . . . . ?
C00F C00T C00U C00R -2.2(14) . . . . ?
C00G C00B C00J F004 -178.9(6) . . . . ?
C00G C00B C00J C00N 1.9(11) . . . . ?
C00G C00H C00M F00A 179.1(7) . . . . ?
C00G C00H C00M C00N 1.0(12) . . . . ?
C00H C00M C00N F009 178.7(8) . . . . ?
C00H C00M C00N C00J -0.2(12) . . . . ?
C00I N008 C00C C00Q 53.7(8) . . . . ?
C00I N008 C00D C00P -59.2(9) . . . . ?
C00I N008 C00K C00L -179.8(7) . . . . ?
C00I C00S C00V C011 -179.8(14) . . . . ?
C00J C00B C00G F005 178.4(6) . . . . ?
C00J C00B C00G C00H -1.0(10) . . . . ?
C00K N008 C00C C00Q -63.6(8) . . . . ?
C00K N008 C00D C00P 58.8(8) . . . . ?
C00K N008 C00I C00S 177.8(7) . . . . ?
C00K C00L C00O C00Y -179.3(9) . . . . ?

_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 1.920
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_exp_576
_database_code_depnum_ccdc_archive 'CCDC 2255469'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H11 F5 N2 O2 Pd'
_chemical_formula_sum            'C14 H10 F5 N2 O2 Pd'
_chemical_formula_weight         439.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H10 F5 N2 O2 Pd'
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0930(7)
_cell_length_b                   11.7688(8)
_cell_length_c                   14.7684(9)
_cell_angle_alpha                107.490(6)
_cell_angle_beta                 107.025(6)
_cell_angle_gamma                100.307(6)
_cell_volume                     1529.75(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3718
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.8100
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -1 13 0.0380
-7 1 -13 0.0380
-3 16 -3 0.1983
4 1 15 0.0366
-4 -1 -15 0.0366
-13 -2 12 0.0374
13 2 -12 0.0374
4 -17 5 0.1657

_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.073
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
7.0000 -1.0000 13.0000 -0.0825 -0.0841 -1.0002
-7.0000 1.0000 -13.0000 0.0825 0.0841 1.0002
-3.0000 16.0000 -3.0000 0.7423 0.6122 -0.1664
4.0000 1.0000 15.0000 0.1485 -0.1382 -0.9773
-4.0000 -1.0000 -15.0000 -0.1485 0.1382 0.9773
-13.0000 -2.0000 12.0000 0.6035 -0.7326 0.2659
13.0000 2.0000 -12.0000 -0.6035 0.7326 -0.2659
4.0000 -17.0000 5.0000 -0.7882 -0.6617 0.0428

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10727
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  62.00   1.00   18.83    --  -10.64  57.00 -30.00   96
  2  ω    -76.00  15.00   1.00   18.83    --  -10.64 -57.00-180.00   91
  3  ω     35.00 101.00   1.00   18.83    --   12.51 178.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372833000
_diffrn_orient_matrix_UB_12      0.0425935000
_diffrn_orient_matrix_UB_13      0.0170026000
_diffrn_orient_matrix_UB_21      0.0314203000
_diffrn_orient_matrix_UB_22      0.0403527000
_diffrn_orient_matrix_UB_23      -0.0202854000
_diffrn_orient_matrix_UB_31      -0.0594195000
_diffrn_orient_matrix_UB_32      -0.0304079000
_diffrn_orient_matrix_UB_33      -0.0472826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5081
_reflns_number_total             7020
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+0.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00C(H00C), N00F(H00g)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b), C00N(H00h,H00i)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00T(H00T), C00V(H00V), C00X(H00X), C010(H010),
 C011(H011), C017(H017), C018(H018), C019(H019)
2.d Idealised Me refined as rotating group:
 C00R(H00d,H00e,H00f), C00Z(H00j,H00k,H00l)
;
_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
Pd01 Pd 0.42638(4) 0.80656(3) 0.63257(2) 0.03411(10) Uani 1 1 d . . . . .
Pd02 Pd 0.41714(4) 0.71534(3) 0.17175(2) 0.03532(11) Uani 1 1 d . . . . .
O003 O 0.5736(3) 0.9608(3) 0.6427(2) 0.0439(8) Uani 1 1 d . . . . .
O004 O 0.5327(4) 0.6483(3) 0.2748(2) 0.0458(8) Uani 1 1 d . . . . .
F005 F 0.2410(4) 0.5593(3) 0.4429(2) 0.0688(9) Uani 1 1 d . . . . .
F006 F 0.0816(4) 0.3431(3) 0.4268(2) 0.0757(9) Uani 1 1 d . . . . .
F007 F 0.3275(4) 0.7229(3) 0.7958(2) 0.0702(9) Uani 1 1 d . . . . .
O008 O 0.5954(4) 0.6775(3) 0.4390(2) 0.0510(9) Uani 1 1 d . . . . .
O009 O 0.8096(4) 1.0497(3) 0.6996(3) 0.0598(10) Uani 1 1 d . . . . .
F00A F 0.5058(4) 0.9700(3) 0.1504(2) 0.0805(11) Uani 1 1 d . . . . .
N00B N 0.2726(4) 0.8983(3) 0.6248(3) 0.0381(9) Uani 1 1 d . . . . .
N00C N 0.5993(4) 0.7369(3) 0.6404(3) 0.0381(9) Uani 1 1 d . . . . .
H00C H 0.5952 0.7022 0.5701 0.046 Uiso 1 1 calc R . . . .
N00D N 0.5413(4) 0.6834(4) 0.0860(3) 0.0394(9) Uani 1 1 d . . . . .
F00E F 0.1622(4) 0.5057(4) 0.7764(3) 0.0902(12) Uani 1 1 d . . . . .
N00F N 0.3058(4) 0.7394(3) 0.2675(2) 0.0371(8) Uani 1 1 d . . . . .
H00G H 0.2712 0.8125 0.2697 0.045 Uiso 1 1 calc R . . . .
F00G F 0.0395(4) 0.3139(3) 0.5931(3) 0.0841(11) Uani 1 1 d . . . . .
F00H F 0.0964(4) 0.6167(4) -0.0022(3) 0.1000(14) Uani 1 1 d . . . . .
C00I C 0.5226(5) 0.6907(4) 0.3621(3) 0.0371(10) Uani 1 1 d . . . . .
C00J C 0.7059(5) 0.9618(5) 0.6772(3) 0.0416(11) Uani 1 1 d . . . . .
C00K C 0.2927(5) 0.6508(4) 0.6200(3) 0.0389(10) Uani 1 1 d . . . . .
C00L C 0.2244(5) 0.5497(4) 0.5288(3) 0.0410(11) Uani 1 1 d . . . . .
C00M C 0.7301(5) 0.8450(4) 0.6951(4) 0.0431(11) Uani 1 1 d . . . . .
H00A H 0.8074 0.8247 0.6729 0.052 Uiso 1 1 calc R . . . .
H00B H 0.7611 0.8618 0.7677 0.052 Uiso 1 1 calc R . . . .
C00N C 0.4140(5) 0.7640(4) 0.3695(3) 0.0366(10) Uani 1 1 d . . . . .
H00H H 0.3640 0.7420 0.4115 0.044 Uiso 1 1 calc R . . . .
H00I H 0.4653 0.8523 0.4024 0.044 Uiso 1 1 calc R . . . .
C00O C 0.1961(5) 0.9077(5) 0.6853(4) 0.0469(12) Uani 1 1 d . . . . .
H00O H 0.2005 0.8594 0.7251 0.056 Uiso 1 1 calc R . . . .
C00P C 0.3055(5) 0.7911(4) 0.0823(3) 0.0382(10) Uani 1 1 d . . . . .
C00Q C 0.2672(5) 0.9693(5) 0.5686(4) 0.0461(12) Uani 1 1 d . . . . .
H00Q H 0.3205 0.9630 0.5264 0.055 Uiso 1 1 calc R . . . .
C00R C 0.6148(6) 0.6379(5) 0.6824(4) 0.0562(14) Uani 1 1 d . . . . .
H00D H 0.6154 0.6661 0.7506 0.084 Uiso 1 1 calc GR . . . .
H00E H 0.7040 0.6195 0.6833 0.084 Uiso 1 1 calc GR . . . .
H00F H 0.5349 0.5641 0.6402 0.084 Uiso 1 1 calc GR . . . .
F00S F 0.3599(6) 1.0807(4) 0.0389(3) 0.1257(18) Uani 1 1 d . . . . .
C00T C 0.1851(5) 1.0517(5) 0.5713(4) 0.0546(14) Uani 1 1 d . . . . .
H00T H 0.1836 1.1006 0.5321 0.065 Uiso 1 1 calc R . . . .
C00U C 0.1422(5) 0.4383(5) 0.5182(4) 0.0492(12) Uani 1 1 d . . . . .
C00V C 0.4889(6) 0.6406(5) -0.0162(3) 0.0485(12) Uani 1 1 d . . . . .
H00V H 0.3919 0.6309 -0.0509 0.058 Uiso 1 1 calc R . . . .
F00W F -0.0428(4) 0.7274(6) -0.1169(3) 0.145(2) Uani 1 1 d . . . . .
C00X C 0.1059(5) 1.0598(5) 0.6331(4) 0.0556(14) Uani 1 1 d . . . . .
H00X H 0.0496 1.1144 0.6362 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.2677(5) 0.6302(5) 0.7020(3) 0.0463(12) Uani 1 1 d . . . . .
C00Z C 0.1814(5) 0.6297(5) 0.2366(4) 0.0533(13) Uani 1 1 d . . . . .
H00J H 0.1164 0.6125 0.1687 0.080 Uiso 1 1 calc GR . . . .
H00K H 0.1314 0.6463 0.2831 0.080 Uiso 1 1 calc GR . . . .
H00L H 0.2156 0.5589 0.2379 0.080 Uiso 1 1 calc GR . . . .
C010 C 0.1106(5) 0.9868(5) 0.6903(4) 0.0540(13) Uani 1 1 d . . . . .
H010 H 0.0567 0.9906 0.7320 0.065 Uiso 1 1 calc R . . . .
C011 C 0.6805(6) 0.6975(6) 0.1335(4) 0.0611(15) Uani 1 1 d . . . . .
H011 H 0.7180 0.7261 0.2045 0.073 Uiso 1 1 calc R . . . .
C012 C 0.3674(6) 0.9060(5) 0.0870(3) 0.0522(13) Uani 1 1 d . . . . .
F013 F 0.0837(5) 0.9615(5) -0.0946(4) 0.140(2) Uani 1 1 d . . . . .
C014 C 0.1833(6) 0.5199(6) 0.6944(4) 0.0571(14) Uani 1 1 d . . . . .
C015 C 0.1206(6) 0.4230(5) 0.6020(5) 0.0554(14) Uani 1 1 d . . . . .
C016 C 0.1667(6) 0.7331(6) 0.0123(4) 0.0600(15) Uani 1 1 d . . . . .
C017 C 0.5752(7) 0.6105(5) -0.0715(4) 0.0616(15) Uani 1 1 d . . . . .
H017 H 0.5355 0.5789 -0.1425 0.074 Uiso 1 1 calc R . . . .
C018 C 0.7171(8) 0.6270(6) -0.0227(5) 0.0730(18) Uani 1 1 d . . . . .
H018 H 0.7768 0.6086 -0.0591 0.088 Uiso 1 1 calc R . . . .
C019 C 0.7709(7) 0.6714(7) 0.0817(5) 0.0800(19) Uani 1 1 d . . . . .
H019 H 0.8684 0.6838 0.1175 0.096 Uiso 1 1 calc R . . . .
C01A C 0.2954(8) 0.9668(6) 0.0297(5) 0.0719(18) Uani 1 1 d . . . . .
C01B C 0.0927(6) 0.7898(8) -0.0474(4) 0.081(2) Uani 1 1 d . . . . .
C01C C 0.1567(8) 0.9056(8) -0.0374(5) 0.083(2) Uani 1 1 d . . . . .


_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
Pd01 O003 2.065(3) . ?
Pd01 N00B 2.039(3) . ?
Pd01 N00C 2.045(3) . ?
Pd01 C00K 1.995(5) . ?
Pd02 O004 2.076(3) . ?
Pd02 N00D 2.031(4) . ?
Pd02 N00F 2.037(3) . ?
Pd02 C00P 2.001(4) . ?
O003 C00J 1.279(5) . ?
O004 C00I 1.277(5) . ?
F005 C00L 1.362(5) . ?
F006 C00U 1.346(6) . ?
F007 C00Y 1.356(6) . ?
O008 C00I 1.229(5) . ?
O009 C00J 1.217(6) . ?
F00A C012 1.352(6) . ?
N00B C00O 1.334(6) . ?
N00B C00Q 1.341(5) . ?
N00C H00C 0.9800 . ?
N00C C00M 1.473(6) . ?
N00C C00R 1.486(5) . ?
N00D C00V 1.339(5) . ?
N00D C011 1.328(6) . ?
F00E C014 1.343(6) . ?
N00F H00G 0.9800 . ?
N00F C00N 1.485(5) . ?
N00F C00Z 1.477(6) . ?
F00G C015 1.340(6) . ?
F00H C016 1.346(6) . ?
C00I C00N 1.520(6) . ?
C00J C00M 1.523(6) . ?
C00K C00L 1.379(6) . ?
C00K C00Y 1.386(6) . ?
C00L C00U 1.357(7) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00H 0.9700 . ?
C00N H00I 0.9700 . ?
C00O H00O 0.9300 . ?
C00O C010 1.379(6) . ?
C00P C012 1.357(7) . ?
C00P C016 1.372(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.383(7) . ?
C00R H00D 0.9600 . ?
C00R H00E 0.9600 . ?
C00R H00F 0.9600 . ?
F00S C01A 1.329(7) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.372(7) . ?
C00U C015 1.375(7) . ?
C00V H00V 0.9300 . ?
C00V C017 1.379(7) . ?
F00W C01B 1.353(7) . ?
C00X H00X 0.9300 . ?
C00X C010 1.372(7) . ?
C00Y C014 1.372(7) . ?
C00Z H00J 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C019 1.371(7) . ?
C012 C01A 1.395(7) . ?
F013 C01C 1.353(6) . ?
C014 C015 1.365(8) . ?
C016 C01B 1.388(7) . ?
C017 H017 0.9300 . ?
C017 C018 1.350(8) . ?
C018 H018 0.9300 . ?
C018 C019 1.367(8) . ?
C019 H019 0.9300 . ?
C01A C01C 1.363(9) . ?
C01B C01C 1.344(9) . ?

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
N00B Pd01 O003 90.20(13) . . ?
N00B Pd01 N00C 171.74(15) . . ?
N00C Pd01 O003 81.55(13) . . ?
C00K Pd01 O003 176.14(15) . . ?
C00K Pd01 N00B 93.45(16) . . ?
C00K Pd01 N00C 94.78(16) . . ?
N00D Pd02 O004 92.30(13) . . ?
N00D Pd02 N00F 173.82(13) . . ?
N00F Pd02 O004 81.53(12) . . ?
C00P Pd02 O004 175.26(15) . . ?
C00P Pd02 N00D 91.31(16) . . ?
C00P Pd02 N00F 94.87(15) . . ?
C00J O003 Pd01 114.3(3) . . ?
C00I O004 Pd02 112.5(3) . . ?
C00O N00B Pd01 123.2(3) . . ?
C00O N00B C00Q 118.8(4) . . ?
C00Q N00B Pd01 117.0(3) . . ?
Pd01 N00C H00C 106.1 . . ?
C00M N00C Pd01 106.4(3) . . ?
C00M N00C H00C 106.1 . . ?
C00M N00C C00R 110.5(3) . . ?
C00R N00C Pd01 120.8(3) . . ?
C00R N00C H00C 106.1 . . ?
C00V N00D Pd02 123.8(3) . . ?
C011 N00D Pd02 118.2(3) . . ?
C011 N00D C00V 117.9(4) . . ?
Pd02 N00F H00G 109.3 . . ?
C00N N00F Pd02 104.9(2) . . ?
C00N N00F H00G 109.3 . . ?
C00Z N00F Pd02 112.7(3) . . ?
C00Z N00F H00G 109.3 . . ?
C00Z N00F C00N 111.1(3) . . ?
O004 C00I C00N 116.4(4) . . ?
O008 C00I O004 124.5(4) . . ?
O008 C00I C00N 119.2(4) . . ?
O003 C00J C00M 115.7(4) . . ?
O009 C00J O003 124.6(4) . . ?
O009 C00J C00M 119.6(4) . . ?
C00L C00K Pd01 122.3(3) . . ?
C00L C00K C00Y 113.8(4) . . ?
C00Y C00K Pd01 123.7(4) . . ?
F005 C00L C00K 119.0(4) . . ?
C00U C00L F005 116.5(4) . . ?
C00U C00L C00K 124.5(4) . . ?
N00C C00M C00J 112.8(4) . . ?
N00C C00M H00A 109.0 . . ?
N00C C00M H00B 109.0 . . ?
C00J C00M H00A 109.0 . . ?
C00J C00M H00B 109.0 . . ?
H00A C00M H00B 107.8 . . ?
N00F C00N C00I 112.1(3) . . ?
N00F C00N H00H 109.2 . . ?
N00F C00N H00I 109.2 . . ?
C00I C00N H00H 109.2 . . ?
C00I C00N H00I 109.2 . . ?
H00H C00N H00I 107.9 . . ?
N00B C00O H00O 119.1 . . ?
N00B C00O C010 121.9(5) . . ?
C010 C00O H00O 119.1 . . ?
C012 C00P Pd02 120.2(4) . . ?
C012 C00P C016 115.6(4) . . ?
C016 C00P Pd02 124.2(4) . . ?
N00B C00Q H00Q 118.9 . . ?
N00B C00Q C00T 122.1(5) . . ?
C00T C00Q H00Q 118.9 . . ?
N00C C00R H00D 109.5 . . ?
N00C C00R H00E 109.5 . . ?
N00C C00R H00F 109.5 . . ?
H00D C00R H00E 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
C00Q C00T H00T 120.7 . . ?
C00X C00T C00Q 118.6(5) . . ?
C00X C00T H00T 120.7 . . ?
F006 C00U C00L 120.9(5) . . ?
F006 C00U C015 119.7(5) . . ?
C00L C00U C015 119.3(5) . . ?
N00D C00V H00V 119.2 . . ?
N00D C00V C017 121.7(5) . . ?
C017 C00V H00V 119.2 . . ?
C00T C00X H00X 120.3 . . ?
C010 C00X C00T 119.4(5) . . ?
C010 C00X H00X 120.3 . . ?
F007 C00Y C00K 119.6(4) . . ?
F007 C00Y C014 116.7(4) . . ?
C014 C00Y C00K 123.7(5) . . ?
N00F C00Z H00J 109.5 . . ?
N00F C00Z H00K 109.5 . . ?
N00F C00Z H00L 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
H00J C00Z H00L 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
C00O C010 H010 120.4 . . ?
C00X C010 C00O 119.2(5) . . ?
C00X C010 H010 120.4 . . ?
N00D C011 H011 118.8 . . ?
N00D C011 C019 122.4(5) . . ?
C019 C011 H011 118.8 . . ?
F00A C012 C00P 120.8(4) . . ?
F00A C012 C01A 115.6(5) . . ?
C00P C012 C01A 123.7(5) . . ?
F00E C014 C00Y 121.0(5) . . ?
F00E C014 C015 119.5(5) . . ?
C015 C014 C00Y 119.4(5) . . ?
F00G C015 C00U 120.3(5) . . ?
F00G C015 C014 120.4(5) . . ?
C014 C015 C00U 119.2(5) . . ?
F00H C016 C00P 120.9(4) . . ?
F00H C016 C01B 116.8(5) . . ?
C00P C016 C01B 122.3(6) . . ?
C00V C017 H017 120.0 . . ?
C018 C017 C00V 120.1(5) . . ?
C018 C017 H017 120.0 . . ?
C017 C018 H018 120.9 . . ?
C017 C018 C019 118.3(5) . . ?
C019 C018 H018 120.9 . . ?
C011 C019 H019 120.2 . . ?
C018 C019 C011 119.6(6) . . ?
C018 C019 H019 120.2 . . ?
F00S C01A C012 121.3(6) . . ?
F00S C01A C01C 120.5(6) . . ?
C01C C01A C012 118.2(6) . . ?
F00W C01B C016 119.9(7) . . ?
C01C C01B F00W 120.1(6) . . ?
C01C C01B C016 120.0(6) . . ?
F013 C01C C01A 119.9(7) . . ?
C01B C01C F013 120.0(7) . . ?
C01B C01C C01A 120.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_sfm-sc
_database_code_depnum_ccdc_archive 'CCDC 2255468'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H9 F5 N2 O2 Pd'
_chemical_formula_sum            'C11 H9 F5 N2 O2 Pd'
_chemical_formula_weight         402.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   10.3513(4)
_cell_length_b                   9.1559(3)
_cell_length_c                   28.7456(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2724.38(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3111
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.0790
_cell_measurement_theta_min      4.0820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 13 -6 0.1725
2 -13 6 0.1244
0 0 41 0.1467
0 0 -41 0.1145
-14 3 5 0.2890
14 -3 -5 0.2477
14 3 3 0.2010

_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.261
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.551
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  17.00   1.00    1.84    --  -10.48 -57.00  30.00   38
  2  ω    -62.00  37.00   1.00    1.84    --   12.36 -37.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2272
_reflns_number_total             3325
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
2.c Idealised Me refined as rotating group:
 C00K(H00C,H00D,H00E), C00L(H00F,H00G,H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.53392(3) 0.57810(3) 0.66626(2) 0.03678(11) Uani 1 1 d . . . . .
F002 F 0.3920(2) 0.3580(3) 0.59980(8) 0.0656(7) Uani 1 1 d . . . . .
F003 F 0.6746(3) 0.3363(3) 0.47338(7) 0.0684(7) Uani 1 1 d . . . . .
O004 O 0.4764(3) 0.6580(3) 0.72976(9) 0.0514(7) Uani 1 1 d . . . . .
F005 F 0.4513(2) 0.2582(3) 0.51486(9) 0.0718(8) Uani 1 1 d . . . . .
F006 F 0.7850(2) 0.6180(3) 0.60289(8) 0.0746(8) Uani 1 1 d . . . . .
F007 F 0.8419(3) 0.5173(3) 0.51870(8) 0.0778(9) Uani 1 1 d . . . . .
N008 N 0.6203(3) 0.4232(3) 0.70570(9) 0.0393(7) Uani 1 1 d . . . . .
H008 H 0.5601 0.3409 0.7076 0.047 Uiso 1 1 calc R U . . .
N009 N 0.4559(3) 0.7486(4) 0.63299(11) 0.0499(9) Uani 1 1 d . . . . .
O00A O 0.5209(3) 0.6436(4) 0.80416(9) 0.0726(10) Uani 1 1 d . . . . .
C00B C 0.5866(4) 0.4927(4) 0.60515(11) 0.0397(9) Uani 1 1 d . . . . .
C00C C 0.5355(4) 0.6013(4) 0.76389(13) 0.0440(10) Uani 1 1 d . . . . .
C00D C 0.5055(4) 0.4001(4) 0.58103(14) 0.0430(10) Uani 1 1 d . . . . .
C00E C 0.5331(4) 0.3469(5) 0.53729(13) 0.0447(10) Uani 1 1 d . . . . .
C00F C 0.6983(4) 0.5275(4) 0.58254(12) 0.0454(10) Uani 1 1 d . . . . .
C00G C 0.7303(4) 0.4767(5) 0.53875(12) 0.0482(10) Uani 1 1 d . . . . .
C00H C 0.6332(4) 0.4837(5) 0.75368(12) 0.0492(11) Uani 1 1 d . . . . .
H00A H 0.7194 0.5235 0.7575 0.059 Uiso 1 1 calc R U . . .
H00B H 0.6228 0.4052 0.7760 0.059 Uiso 1 1 calc R U . . .
C00I C 0.6464(4) 0.3853(4) 0.51625(12) 0.0459(10) Uani 1 1 d . . . . .
C00J C 0.4257(4) 0.8554(5) 0.61748(13) 0.0487(10) Uani 1 1 d . . . . .
C00K C 0.7463(4) 0.3629(5) 0.69020(14) 0.0622(13) Uani 1 1 d . . . . .
H00C H 0.7351 0.3122 0.6612 0.093 Uiso 1 1 calc R U . . .
H00D H 0.7785 0.2963 0.7133 0.093 Uiso 1 1 calc R U . . .
H00E H 0.8070 0.4412 0.6861 0.093 Uiso 1 1 calc R U . . .
C00L C 0.3907(5) 0.9957(5) 0.59763(14) 0.0643(13) Uani 1 1 d . . . . .
H00F H 0.4215 1.0012 0.5662 0.096 Uiso 1 1 calc R U . . .
H00G H 0.4289 1.0726 0.6157 0.096 Uiso 1 1 calc R U . . .
H00H H 0.2984 1.0062 0.5979 0.096 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
Pd01 O004 2.055(2) . ?
Pd01 N008 2.024(3) . ?
Pd01 N009 2.001(4) . ?
Pd01 C00B 1.999(3) . ?
F002 C00D 1.349(4) . ?
F003 C00I 1.344(4) . ?
O004 C00C 1.267(5) . ?
F005 C00E 1.339(4) . ?
F006 C00F 1.354(4) . ?
F007 C00G 1.343(4) . ?
N008 H008 0.9800 . ?
N008 C00H 1.492(4) . ?
N008 C00K 1.485(5) . ?
N009 C00J 1.120(5) . ?
O00A C00C 1.230(4) . ?
C00B C00D 1.380(5) . ?
C00B C00F 1.364(5) . ?
C00C C00H 1.506(5) . ?
C00D C00E 1.378(5) . ?
C00E C00I 1.366(5) . ?
C00F C00G 1.382(5) . ?
C00G C00I 1.368(6) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00J C00L 1.452(6) . ?
C00K H00C 0.9600 . ?
C00K H00D 0.9600 . ?
C00K H00E 0.9600 . ?
C00L H00F 0.9600 . ?
C00L H00G 0.9600 . ?
C00L H00H 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
N008 Pd01 O004 83.10(11) . . ?
N009 Pd01 O004 91.72(12) . . ?
N009 Pd01 N008 173.09(13) . . ?
C00B Pd01 O004 177.71(14) . . ?
C00B Pd01 N008 95.61(13) . . ?
C00B Pd01 N009 89.72(14) . . ?
C00C O004 Pd01 113.7(2) . . ?
Pd01 N008 H008 106.8 . . ?
C00H N008 Pd01 107.3(2) . . ?
C00H N008 H008 106.8 . . ?
C00K N008 Pd01 118.7(2) . . ?
C00K N008 H008 106.8 . . ?
C00K N008 C00H 109.7(3) . . ?
C00J N009 Pd01 169.9(4) . . ?
C00D C00B Pd01 121.0(3) . . ?
C00F C00B Pd01 124.0(3) . . ?
C00F C00B C00D 114.8(3) . . ?
O004 C00C C00H 117.8(3) . . ?
O00A C00C O004 122.7(4) . . ?
O00A C00C C00H 119.4(4) . . ?
F002 C00D C00B 120.3(3) . . ?
F002 C00D C00E 116.4(4) . . ?
C00E C00D C00B 123.3(4) . . ?
F005 C00E C00D 121.5(4) . . ?
F005 C00E C00I 119.1(3) . . ?
C00I C00E C00D 119.4(4) . . ?
F006 C00F C00B 119.9(3) . . ?
F006 C00F C00G 116.2(3) . . ?
C00B C00F C00G 123.9(4) . . ?
F007 C00G C00F 120.2(4) . . ?
F007 C00G C00I 120.8(3) . . ?
C00I C00G C00F 119.0(4) . . ?
N008 C00H C00C 112.7(3) . . ?
N008 C00H H00A 109.1 . . ?
N008 C00H H00B 109.1 . . ?
C00C C00H H00A 109.1 . . ?
C00C C00H H00B 109.1 . . ?
H00A C00H H00B 107.8 . . ?
F003 C00I C00E 120.5(4) . . ?
F003 C00I C00G 120.0(4) . . ?
C00E C00I C00G 119.5(3) . . ?
N009 C00J C00L 178.2(5) . . ?
N008 C00K H00C 109.5 . . ?
N008 C00K H00D 109.5 . . ?
N008 C00K H00E 109.5 . . ?
H00C C00K H00D 109.5 . . ?
H00C C00K H00E 109.5 . . ?
H00D C00K H00E 109.5 . . ?
C00J C00L H00F 109.5 . . ?
C00J C00L H00G 109.5 . . ?
C00J C00L H00H 109.5 . . ?
H00F C00L H00G 109.5 . . ?
H00F C00L H00H 109.5 . . ?
H00G C00L H00H 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
Pd01 O004 C00C O00A 174.3(3) . . . . ?
Pd01 O004 C00C C00H -1.9(5) . . . . ?
Pd01 N008 C00H C00C 24.3(4) . . . . ?
Pd01 C00B C00D F002 -4.3(5) . . . . ?
Pd01 C00B C00D C00E 175.1(3) . . . . ?
Pd01 C00B C00F F006 4.3(6) . . . . ?
Pd01 C00B C00F C00G -175.1(3) . . . . ?
F002 C00D C00E F005 -0.1(6) . . . . ?
F002 C00D C00E C00I 180.0(4) . . . . ?
O004 C00C C00H N008 -15.6(6) . . . . ?
F005 C00E C00I F003 0.9(6) . . . . ?
F005 C00E C00I C00G 179.6(4) . . . . ?
F006 C00F C00G F007 0.0(6) . . . . ?
F006 C00F C00G C00I -179.7(4) . . . . ?
F007 C00G C00I F003 -0.7(6) . . . . ?
F007 C00G C00I C00E -179.4(4) . . . . ?
O00A C00C C00H N008 168.1(4) . . . . ?
C00B C00D C00E F005 -179.5(4) . . . . ?
C00B C00D C00E C00I 0.6(6) . . . . ?
C00B C00F C00G F007 179.4(4) . . . . ?
C00B C00F C00G C00I -0.3(7) . . . . ?
C00D C00B C00F F006 179.8(4) . . . . ?
C00D C00B C00F C00G 0.4(6) . . . . ?
C00D C00E C00I F003 -179.1(4) . . . . ?
C00D C00E C00I C00G -0.5(6) . . . . ?
C00F C00B C00D F002 -179.9(4) . . . . ?
C00F C00B C00D C00E -0.6(6) . . . . ?
C00F C00G C00I F003 179.0(4) . . . . ?
C00F C00G C00I C00E 0.3(6) . . . . ?
C00K N008 C00H C00C 154.5(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_vs-983-1-1
_database_code_depnum_ccdc_archive 'CCDC 2255464'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H10 N2 O6 Pd, 2(C16 H36 N)'
_chemical_formula_sum            'C40 H82 N4 O6 Pd'
_chemical_formula_weight         821.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H10 N2 O3 F5 Pd'
_chemical_oxdiff_usercomment     'YELLOW CRISTAL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3972(5)
_cell_length_b                   12.8302(4)
_cell_length_c                   19.2798(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.492(2)
_cell_angle_gamma                90
_cell_volume                     4546.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.6970
_cell_measurement_theta_min      4.0050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.268
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12298
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.618
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_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  12.00   1.00   36.72    --  -10.48-101.00 -76.00   28
  2  ω    -72.00  78.00   1.00   36.72    --  -10.48   0.00 -90.00  150
  3  ω     66.00  94.00   1.00   36.72    --   12.36 178.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026190000
_diffrn_orient_matrix_UB_12      0.0276079000
_diffrn_orient_matrix_UB_13      0.0316730000
_diffrn_orient_matrix_UB_21      0.0170700000
_diffrn_orient_matrix_UB_22      0.0437207000
_diffrn_orient_matrix_UB_23      -0.0148548000
_diffrn_orient_matrix_UB_31      -0.0345097000
_diffrn_orient_matrix_UB_32      0.0195260000
_diffrn_orient_matrix_UB_33      -0.0115264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4494
_reflns_number_total             5396
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.080
_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)+(0.0650P)²+3.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1AA
 1.55 with sigma of 0.01
 C2-C0AA
 1.55 with sigma of 0.01
3. Others
 Fixed Sof: H2BC(0.5) H2BD(0.5) H2AA(0.5) H2AB(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C00A(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F), C00D(H00Z,
 H), C00E(H00G,H00H), C00F(H00I,H00J), C00G(H00K,H00L), C00I(H00M,H00N),
 C00J(H00O,H00P), C00M(H00T,H00U), C1(H1A,H1B), C2(H2BC,H2BD), C2(H2AA,H2AB)
4.b Idealised Me refined as rotating group:
 C(HA,HB,HC), C00K(H00Q,H00R,H00S), C00O(H00V,H00W,H00X), C00P(H00Y,HD,HE),
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
;
_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
Pd01 Pd 1.0000 0.22993(2) 0.2500 0.04929(12) Uani 1 2 d S T P . .
O6 O 1.08477(12) 0.23601(18) 0.31871(12) 0.0662(6) Uani 1 1 d . . . . .
O003 O 0.85485(14) 0.2095(2) 0.41405(12) 0.0773(7) Uani 1 1 d . . . . .
N7 N 0.94487(13) 0.23160(19) 0.33841(12) 0.0543(5) Uani 1 1 d . . . . .
O005 O 1.11721(14) 0.2789(2) 0.42696(13) 0.0796(7) Uani 1 1 d . . . . .
N006 N 0.74805(13) 0.49630(19) 0.46836(14) 0.0626(6) Uani 1 1 d . . . . .
C007 C 0.87788(17) 0.2041(2) 0.35437(16) 0.0603(7) Uani 1 1 d . . . . .
C10 C 0.86896(16) 0.4465(3) 0.53127(17) 0.0675(8) Uani 1 1 d . . . . .
H10A H 0.8655 0.5067 0.5614 0.081 Uiso 1 1 calc R . . . .
H10B H 0.8980 0.4654 0.4924 0.081 Uiso 1 1 calc R . . . .
C009 C 1.07024(17) 0.2614(2) 0.38079(16) 0.0580(7) Uani 1 1 d . . . . .
C00A C 0.79362(15) 0.4128(2) 0.50521(15) 0.0571(6) Uani 1 1 d . . . . .
H00A H 0.7673 0.3877 0.5444 0.069 Uiso 1 1 calc R . . . .
H00B H 0.7987 0.3547 0.4736 0.069 Uiso 1 1 calc R . . . .
C00B C 0.7860(2) 0.5412(3) 0.4074(2) 0.0828(10) Uani 1 1 d . . . . .
H00C H 0.7543 0.5931 0.3856 0.099 Uiso 1 1 calc R . . . .
H00D H 0.8294 0.5771 0.4251 0.099 Uiso 1 1 calc R . . . .
C00C C 0.67773(17) 0.4417(3) 0.44541(19) 0.0718(9) Uani 1 1 d . . . . .
H00E H 0.6893 0.3849 0.4146 0.086 Uiso 1 1 calc R . . . .
H00F H 0.6564 0.4116 0.4860 0.086 Uiso 1 1 calc R . . . .
C00D C 0.99130(18) 0.2671(3) 0.39666(17) 0.0662(8) Uani 1 1 d . . . . .
H00Z H 0.9826 0.2243 0.4370 0.079 Uiso 1 1 calc R . . . .
H H 0.9789 0.3385 0.4078 0.079 Uiso 1 1 calc R . . . .
C00E C 0.73419(18) 0.5889(2) 0.5154(2) 0.0716(8) Uani 1 1 d . . . . .
H00G H 0.7800 0.6248 0.5246 0.086 Uiso 1 1 calc R . . . .
H00H H 0.7019 0.6368 0.4903 0.086 Uiso 1 1 calc R . . . .
C00F C 0.90440(17) 0.3562(3) 0.57115(18) 0.0725(8) Uani 1 1 d . . . . .
H00I H 0.8781 0.3435 0.6129 0.087 Uiso 1 1 calc R . . . .
H00J H 0.9011 0.2938 0.5428 0.087 Uiso 1 1 calc R . . . .
C00G C 0.7020(2) 0.5649(3) 0.5834(2) 0.0875(11) Uani 1 1 d . . . . .
H00K H 0.7355 0.5222 0.6114 0.105 Uiso 1 1 calc R . . . .
H00L H 0.6571 0.5263 0.5758 0.105 Uiso 1 1 calc R . . . .
C C 0.82734(19) 0.1642(3) 0.29716(18) 0.0836(11) Uani 1 1 d . . . . .
HA H 0.7844 0.1363 0.3167 0.125 Uiso 1 1 calc GR . . . .
HB H 0.8512 0.1105 0.2720 0.125 Uiso 1 1 calc GR . . . .
HC H 0.8141 0.2203 0.2662 0.125 Uiso 1 1 calc GR . . . .
C00I C 0.6870(3) 0.6668(4) 0.6216(3) 0.1157(16) Uani 1 1 d . . . . .
H00M H 0.7321 0.7057 0.6271 0.139 Uiso 1 1 calc R . . . .
H00N H 0.6533 0.7083 0.5930 0.139 Uiso 1 1 calc R . . . .
C00J C 0.8077(3) 0.4671(4) 0.3533(2) 0.1032(13) Uani 1 1 d . . . . .
H00O H 0.7654 0.4308 0.3335 0.124 Uiso 1 1 calc R . . . .
H00P H 0.8416 0.4160 0.3728 0.124 Uiso 1 1 calc R . . . .
C00K C 0.9838(2) 0.3778(4) 0.5911(3) 0.1053(14) Uani 1 1 d . . . . .
H00Q H 1.0106 0.3860 0.5498 0.158 Uiso 1 1 calc GR . . . .
H00R H 1.0035 0.3205 0.6178 0.158 Uiso 1 1 calc GR . . . .
H00S H 0.9874 0.4405 0.6182 0.158 Uiso 1 1 calc GR . . . .
C00M C 0.8441(3) 0.5327(5) 0.2971(2) 0.1156(16) Uani 1 1 d . . . . .
H00T H 0.8080 0.5794 0.2760 0.139 Uiso 1 1 calc R . . . .
H00U H 0.8820 0.5752 0.3193 0.139 Uiso 1 1 calc R . . . .
C00O C 0.6568(4) 0.6529(5) 0.6898(4) 0.157(3) Uani 1 1 d . . . . .
H00V H 0.6127 0.6131 0.6851 0.235 Uiso 1 1 calc GR . . . .
H00W H 0.6466 0.7198 0.7093 0.235 Uiso 1 1 calc GR . . . .
H00X H 0.6914 0.6166 0.7197 0.235 Uiso 1 1 calc GR . . . .
C00P C 0.8747(4) 0.4729(6) 0.2444(3) 0.172(3) Uani 1 1 d . . . . .
H00Y H 0.8850 0.5172 0.2059 0.257 Uiso 1 1 calc GR . . . .
HD H 0.8410 0.4196 0.2293 0.257 Uiso 1 1 calc GR . . . .
HE H 0.9190 0.4412 0.2621 0.257 Uiso 1 1 calc GR . . . .
C1 C 0.6216(3) 0.5108(4) 0.4087(3) 0.138(2) Uani 1 1 d . . . . .
H1A H 0.6425 0.5421 0.3684 0.165 Uiso 1 1 calc R . . . .
H1B H 0.6082 0.5666 0.4397 0.165 Uiso 1 1 calc R . . . .
C2 C 0.5537(3) 0.4494(5) 0.3860(4) 0.143(3) Uani 1 1 d D . . . .
H2BC H 0.5419 0.4014 0.4228 0.172 Uiso 0.5 1 calc R . . A 2
H2BD H 0.5132 0.4974 0.3794 0.172 Uiso 0.5 1 calc R . . A 2
H2AA H 0.5270 0.4868 0.3493 0.172 Uiso 0.5 1 calc R . . B 1
H2AB H 0.5678 0.3822 0.3677 0.172 Uiso 0.5 1 calc R . . B 1
C0AA C 0.5614(6) 0.3917(11) 0.3234(5) 0.164(6) Uani 0.5 1 d D . . C 2
H0AA H 0.5594 0.4385 0.2845 0.246 Uiso 0.5 1 calc GR . . C 2
H0AB H 0.5227 0.3417 0.3182 0.246 Uiso 0.5 1 calc GR . . C 2
H0AC H 0.6073 0.3560 0.3254 0.246 Uiso 0.5 1 calc GR . . C 2
C1AA C 0.5074(7) 0.4339(15) 0.4439(7) 0.199(7) Uani 0.5 1 d D . . C 1
H1AA H 0.5359 0.4075 0.4829 0.299 Uiso 0.5 1 calc GR . . C 1
H1AB H 0.4697 0.3849 0.4311 0.299 Uiso 0.5 1 calc GR . . C 1
H1AC H 0.4858 0.4992 0.4561 0.299 Uiso 0.5 1 calc GR . . C 1


_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
Pd01 O6 2.003(2) . ?
Pd01 O6 2.003(2) 2_755 ?
Pd01 N7 2.021(2) 2_755 ?
Pd01 N7 2.021(2) . ?
O6 C009 1.280(4) . ?
O003 C007 1.245(4) . ?
N7 C007 1.331(4) . ?
N7 C00D 1.454(4) . ?
O005 C009 1.234(4) . ?
N006 C00A 1.518(4) . ?
N006 C00B 1.507(4) . ?
N006 C00C 1.520(4) . ?
N006 C00E 1.523(4) . ?
C007 C 1.502(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C00A 1.517(4) . ?
C10 C00F 1.521(4) . ?
C009 C00D 1.499(5) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00J 1.479(6) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C C1 1.513(5) . ?
C00D H00Z 0.9700 . ?
C00D H 0.9700 . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E C00G 1.494(5) . ?
C00F H00I 0.9700 . ?
C00F H00J 0.9700 . ?
C00F C00K 1.520(5) . ?
C00G H00K 0.9700 . ?
C00G H00L 0.9700 . ?
C00G C00I 1.531(6) . ?
C HA 0.9600 . ?
C HB 0.9600 . ?
C HC 0.9600 . ?
C00I H00M 0.9700 . ?
C00I H00N 0.9700 . ?
C00I C00O 1.460(8) . ?
C00J H00O 0.9700 . ?
C00J H00P 0.9700 . ?
C00J C00M 1.547(6) . ?
C00K H00Q 0.9600 . ?
C00K H00R 0.9600 . ?
C00K H00S 0.9600 . ?
C00M H00T 0.9700 . ?
C00M H00U 0.9700 . ?
C00M C00P 1.410(8) . ?
C00O H00V 0.9600 . ?
C00O H00W 0.9600 . ?
C00O H00X 0.9600 . ?
C00P H00Y 0.9600 . ?
C00P HD 0.9600 . ?
C00P HE 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.526(6) . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 C0AA 1.427(8) . ?
C2 C1AA 1.448(9) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 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
O6 Pd01 O6 175.54(13) . 2_755 ?
O6 Pd01 N7 98.77(9) 2_755 . ?
O6 Pd01 N7 81.18(9) . . ?
O6 Pd01 N7 81.18(9) 2_755 2_755 ?
O6 Pd01 N7 98.77(9) . 2_755 ?
N7 Pd01 N7 178.79(14) 2_755 . ?
C009 O6 Pd01 116.1(2) . . ?
C007 N7 Pd01 134.1(2) . . ?
C007 N7 C00D 115.0(3) . . ?
C00D N7 Pd01 110.80(19) . . ?
C00A N006 C00C 104.9(2) . . ?
C00A N006 C00E 112.0(2) . . ?
C00B N006 C00A 111.7(2) . . ?
C00B N006 C00C 111.5(3) . . ?
C00B N006 C00E 105.2(3) . . ?
C00C N006 C00E 111.7(3) . . ?
O003 C007 N7 123.7(3) . . ?
O003 C007 C 118.2(3) . . ?
N7 C007 C 118.1(3) . . ?
H10A C10 H10B 108.4 . . ?
C00A C10 H10A 110.0 . . ?
C00A C10 H10B 110.0 . . ?
C00A C10 C00F 108.4(3) . . ?
C00F C10 H10A 110.0 . . ?
C00F C10 H10B 110.0 . . ?
O6 C009 C00D 116.5(2) . . ?
O005 C009 O6 123.6(3) . . ?
O005 C009 C00D 119.9(3) . . ?
N006 C00A H00A 108.4 . . ?
N006 C00A H00B 108.4 . . ?
C10 C00A N006 115.6(2) . . ?
C10 C00A H00A 108.4 . . ?
C10 C00A H00B 108.4 . . ?
H00A C00A H00B 107.4 . . ?
N006 C00B H00C 108.1 . . ?
N006 C00B H00D 108.1 . . ?
H00C C00B H00D 107.3 . . ?
C00J C00B N006 116.9(3) . . ?
C00J C00B H00C 108.1 . . ?
C00J C00B H00D 108.1 . . ?
N006 C00C H00E 108.5 . . ?
N006 C00C H00F 108.5 . . ?
H00E C00C H00F 107.5 . . ?
C1 C00C N006 114.9(3) . . ?
C1 C00C H00E 108.5 . . ?
C1 C00C H00F 108.5 . . ?
N7 C00D C009 111.7(3) . . ?
N7 C00D H00Z 109.3 . . ?
N7 C00D H 109.3 . . ?
C009 C00D H00Z 109.3 . . ?
C009 C00D H 109.3 . . ?
H00Z C00D H 107.9 . . ?
N006 C00E H00G 108.2 . . ?
N006 C00E H00H 108.2 . . ?
H00G C00E H00H 107.3 . . ?
C00G C00E N006 116.4(3) . . ?
C00G C00E H00G 108.2 . . ?
C00G C00E H00H 108.2 . . ?
C10 C00F H00I 109.2 . . ?
C10 C00F H00J 109.2 . . ?
H00I C00F H00J 107.9 . . ?
C00K C00F C10 112.0(3) . . ?
C00K C00F H00I 109.2 . . ?
C00K C00F H00J 109.2 . . ?
C00E C00G H00K 109.8 . . ?
C00E C00G H00L 109.8 . . ?
C00E C00G C00I 109.4(4) . . ?
H00K C00G H00L 108.2 . . ?
C00I C00G H00K 109.8 . . ?
C00I C00G H00L 109.8 . . ?
C007 C HA 109.5 . . ?
C007 C HB 109.5 . . ?
C007 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?
C00G C00I H00M 108.7 . . ?
C00G C00I H00N 108.7 . . ?
H00M C00I H00N 107.6 . . ?
C00O C00I C00G 114.3(5) . . ?
C00O C00I H00M 108.7 . . ?
C00O C00I H00N 108.7 . . ?
C00B C00J H00O 110.4 . . ?
C00B C00J H00P 110.4 . . ?
C00B C00J C00M 106.4(4) . . ?
H00O C00J H00P 108.6 . . ?
C00M C00J H00O 110.4 . . ?
C00M C00J H00P 110.4 . . ?
C00F C00K H00Q 109.5 . . ?
C00F C00K H00R 109.5 . . ?
C00F C00K H00S 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
H00Q C00K H00S 109.5 . . ?
H00R C00K H00S 109.5 . . ?
C00J C00M H00T 108.7 . . ?
C00J C00M H00U 108.7 . . ?
H00T C00M H00U 107.6 . . ?
C00P C00M C00J 114.0(5) . . ?
C00P C00M H00T 108.7 . . ?
C00P C00M H00U 108.7 . . ?
C00I C00O H00V 109.5 . . ?
C00I C00O H00W 109.5 . . ?
C00I C00O H00X 109.5 . . ?
H00V C00O H00W 109.5 . . ?
H00V C00O H00X 109.5 . . ?
H00W C00O H00X 109.5 . . ?
C00M C00P H00Y 109.5 . . ?
C00M C00P HD 109.5 . . ?
C00M C00P HE 109.5 . . ?
H00Y C00P HD 109.5 . . ?
H00Y C00P HE 109.5 . . ?
HD C00P HE 109.5 . . ?
C00C C1 H1A 109.3 . . ?
C00C C1 H1B 109.3 . . ?
C00C C1 C2 111.4(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2BC 108.8 . . ?
C1 C2 H2BD 108.8 . . ?
C1 C2 H2AA 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
H2BC C2 H2BD 107.7 . . ?
H2AA C2 H2AB 108.1 . . ?
C0AA C2 C1 113.6(8) . . ?
C0AA C2 H2BC 108.8 . . ?
C0AA C2 H2BD 108.8 . . ?
C1AA C2 C1 110.5(9) . . ?
C1AA C2 H2AA 109.5 . . ?
C1AA C2 H2AB 109.5 . . ?
C2 C0AA H0AA 109.5 . . ?
C2 C0AA H0AB 109.5 . . ?
C2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C2 C1AA H1AA 109.5 . . ?
C2 C1AA H1AB 109.5 . . ?
C2 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 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
Pd01 O6 C009 O005 -172.2(2) . . . . ?
Pd01 O6 C009 C00D 9.2(3) . . . . ?
Pd01 N7 C007 O003 178.3(2) . . . . ?
Pd01 N7 C007 C -1.6(5) . . . . ?
Pd01 N7 C00D C009 -17.2(3) . . . . ?
O6 C009 C00D N7 5.8(4) . . . . ?
O005 C009 C00D N7 -172.9(3) . . . . ?
N006 C00B C00J C00M 179.2(3) . . . . ?
N006 C00C C1 C2 178.6(5) . . . . ?
N006 C00E C00G C00I -176.1(3) . . . . ?
C007 N7 C00D C009 160.4(3) . . . . ?
C00A N006 C00B C00J 57.0(4) . . . . ?
C00A N006 C00C C1 178.2(4) . . . . ?
C00A N006 C00E C00G -53.7(3) . . . . ?
C00A C10 C00F C00K 172.4(3) . . . . ?
C00B N006 C00A C10 56.9(4) . . . . ?
C00B N006 C00C C1 -60.7(5) . . . . ?
C00B N006 C00E C00G -175.2(3) . . . . ?
C00B C00J C00M C00P 174.1(5) . . . . ?
C00C N006 C00A C10 177.8(3) . . . . ?
C00C N006 C00B C00J -60.0(4) . . . . ?
C00C N006 C00E C00G 63.7(4) . . . . ?
C00C C1 C2 C0AA -80.1(9) . . . . ?
C00C C1 C2 C1AA 79.7(10) . . . . ?
C00D N7 C007 O003 1.3(5) . . . . ?
C00D N7 C007 C -178.6(3) . . . . ?
C00E N006 C00A C10 -60.8(3) . . . . ?
C00E N006 C00B C00J 178.8(3) . . . . ?
C00E N006 C00C C1 56.6(5) . . . . ?
C00E C00G C00I C00O -178.7(4) . . . . ?
C00F C10 C00A N006 175.9(3) . . . . ?

_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 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# 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_17-3-21-def
_database_code_depnum_ccdc_archive 'CCDC 2255465'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.143(C22 H10 F10 N2 Pd)'
_chemical_formula_sum            'C25.14 H11.43 F11.43 N2.29 Pd1.14'
_chemical_formula_weight         684.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H10 F10 N2 Pd'
_chemical_oxdiff_usercomment     colorless
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   9.8649(3)
_cell_length_b                   34.9214(14)
_cell_length_c                   13.1305(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.505(4)
_cell_angle_gamma                90
_cell_volume                     4263.8(3)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0260
_cell_measurement_theta_min      3.6870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -49 0 0.1472
0 49 0 0.1082
-5 -2 -14 0.3006
5 2 14 0.0010
-13 -10 12 0.0902
13 10 -12 0.0152
7 -42 -6 0.1279
-12 15 13 0.0821
-5 25 -12 0.2606

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.105
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
-0.0174 -48.9466 0.0232 -0.4274 -0.8972 -0.0071
0.0174 48.9466 -0.0232 0.4274 0.8972 0.0071
-4.9958 -2.1127 -13.9778 -0.0370 -0.0377 0.9951
4.9958 2.1127 13.9778 0.0370 0.0377 -0.9951
-12.9786 -9.9501 11.9998 0.8145 -0.6126 0.0192
12.9786 9.9501 -11.9998 -0.8145 0.6126 -0.0192
6.9716 -42.4756 -5.9778 -0.8472 -0.5510 -0.0418
-11.9712 15.0991 12.9860 1.0016 -0.1376 -0.0807
-4.9857 25.0204 -11.9931 0.2392 0.4417 0.8929

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18369
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.763
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   0.50   11.70    --  -10.48 -99.00  90.00   98
  2  ω    -24.00  85.00   0.50   11.70    --   12.36  19.00   0.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0513001000
_diffrn_orient_matrix_UB_12      0.0087601000
_diffrn_orient_matrix_UB_13      0.0196565000
_diffrn_orient_matrix_UB_21      0.0248746000
_diffrn_orient_matrix_UB_22      0.0183170000
_diffrn_orient_matrix_UB_23      -0.0089606000
_diffrn_orient_matrix_UB_31      -0.0506792000
_diffrn_orient_matrix_UB_32      0.0001388000
_diffrn_orient_matrix_UB_33      -0.0530977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6804
_reflns_number_total             9904
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C011(H011), C012(H012), C015(H015), C018(H018), C019(H019), C01C(H01C),
 C01D(H01D), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y)
;
_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
Pd01 Pd 0.81725(2) 0.62620(2) 0.29338(2) 0.03407(8) Uani 1 1 d . . . . .
Pd02 Pd 0.29852(2) 0.62688(2) 0.80543(2) 0.03480(8) Uani 1 1 d . . . . .
F003 F 0.48397(19) 0.63933(7) 0.15314(13) 0.0541(6) Uani 1 1 d . . . . .
F004 F 0.55052(19) 0.68779(7) 0.89431(14) 0.0603(6) Uani 1 1 d . . . . .
F005 F 0.34314(19) 0.61195(7) 0.58085(13) 0.0552(6) Uani 1 1 d . . . . .
F006 F 0.96898(19) 0.58082(7) 0.51477(14) 0.0589(6) Uani 1 1 d . . . . .
F007 F 0.61568(19) 0.60178(8) 0.95251(13) 0.0631(7) Uani 1 1 d . . . . .
F008 F 0.1782(2) 0.73986(7) 0.51582(15) 0.0646(6) Uani 1 1 d . . . . .
F009 F 0.12297(18) 0.67385(7) 0.59557(15) 0.0600(6) Uani 1 1 d . . . . .
F00A F 0.79599(18) 0.65641(7) 0.51270(14) 0.0639(7) Uani 1 1 d . . . . .
F00B F 0.9192(2) 0.51126(7) 0.57888(15) 0.0634(6) Uani 1 1 d . . . . .
F00C F 0.5814(2) 0.56321(7) 0.18855(15) 0.0657(7) Uani 1 1 d . . . . .
F00D F 0.26728(18) 0.66723(8) 0.21045(15) 0.0694(7) Uani 1 1 d . . . . .
F00E F 0.4257(2) 0.77804(7) 0.61491(18) 0.0744(7) Uani 1 1 d . . . . .
F00F F 0.8307(2) 0.57066(8) 0.90014(16) 0.0759(8) Uani 1 1 d . . . . .
F00G F 0.5614(2) 0.58089(8) 0.53194(15) 0.0686(7) Uani 1 1 d . . . . .
N00H N 0.8534(3) 0.68001(9) 0.23502(19) 0.0394(7) Uani 1 1 d . . . . .
F00I F 0.8059(2) 0.56037(9) 0.69077(17) 0.0836(9) Uani 1 1 d . . . . .
N00J N 0.1222(2) 0.64808(9) 0.84351(19) 0.0380(7) Uani 1 1 d . . . . .
F00K F 0.6105(2) 0.75204(8) 0.80755(18) 0.0775(7) Uani 1 1 d . . . . .
F00L F 0.3109(2) 0.68962(9) 0.41572(17) 0.0821(9) Uani 1 1 d . . . . .
N00M N 0.2626(3) 0.57208(8) 0.85854(19) 0.0382(7) Uani 1 1 d . . . . .
F00N F 0.6961(3) 0.46901(8) 0.45579(19) 0.0962(9) Uani 1 1 d . . . . .
N00O N 0.9938(3) 0.60366(9) 0.25726(19) 0.0397(7) Uani 1 1 d . . . . .
F00P F 0.5769(2) 0.68423(8) 0.56627(15) 0.0767(8) Uani 1 1 d . . . . .
F00Q F 0.5268(3) 0.49563(8) 0.2594(2) 0.1007(10) Uani 1 1 d . . . . .
C00R C 0.6508(3) 0.64633(10) 0.3311(2) 0.0349(7) Uani 1 1 d . . . . .
C00S C 0.4540(3) 0.69982(11) 0.7982(2) 0.0407(8) Uani 1 1 d . . . . .
C00T C 0.6648(3) 0.65852(11) 0.4339(2) 0.0404(8) Uani 1 1 d . . . . .
C00U C 0.4634(3) 0.60153(11) 0.6632(2) 0.0382(8) Uani 1 1 d . . . . .
C00V C 0.3345(3) 0.67758(10) 0.7488(2) 0.0366(8) Uani 1 1 d . . . . .
C00W C 0.4665(3) 0.60748(10) 0.7689(2) 0.0352(8) Uani 1 1 d . . . . .
C00X C 0.2452(3) 0.69298(11) 0.6535(2) 0.0405(8) Uani 1 1 d . . . . .
C00Y C 0.8578(3) 0.56022(11) 0.4473(2) 0.0388(8) Uani 1 1 d . . . . .
C00Z C 0.5120(3) 0.65016(11) 0.2579(2) 0.0402(8) Uani 1 1 d . . . . .
C010 C 0.7779(3) 0.57558(10) 0.3481(2) 0.0349(8) Uani 1 1 d . . . . .
C011 C 0.9692(4) 0.70059(13) 0.2875(3) 0.0548(10) Uani 1 1 d . . . . .
H011 H 1.0331 0.6910 0.3516 0.066 Uiso 1 1 calc R U . . .
C012 C -0.0117(3) 0.64836(12) 0.7709(3) 0.0469(9) Uani 1 1 d . . . . .
H012 H -0.0260 0.6389 0.7018 0.056 Uiso 1 1 calc R U . . .
C013 C 0.5957(3) 0.59641(11) 0.8453(2) 0.0410(9) Uani 1 1 d . . . . .
C014 C 0.2709(4) 0.72636(12) 0.6096(3) 0.0444(9) Uani 1 1 d . . . . .
C015 C 0.7635(3) 0.69474(12) 0.1443(3) 0.0469(9) Uani 1 1 d . . . . .
H015 H 0.6815 0.6809 0.1069 0.056 Uiso 1 1 calc R U . . .
C016 C 0.4006(3) 0.66389(12) 0.2851(3) 0.0457(9) Uani 1 1 d . . . . .
C017 C 0.6671(3) 0.55171(12) 0.2885(2) 0.0446(9) Uani 1 1 d . . . . .
C018 C 0.3392(4) 0.55802(12) 0.9550(2) 0.0485(10) Uani 1 1 d . . . . .
H018 H 0.4095 0.5735 1.0019 0.058 Uiso 1 1 calc R U . . .
C019 C 0.1392(3) 0.66193(12) 0.9417(3) 0.0493(10) Uani 1 1 d . . . . .
H019 H 0.2311 0.6620 0.9927 0.059 Uiso 1 1 calc R U . . .
C01A C 0.8331(3) 0.52530(11) 0.4833(2) 0.0422(8) Uani 1 1 d . . . . .
C01B C 0.7070(3) 0.58076(12) 0.8216(3) 0.0475(10) Uani 1 1 d . . . . .
C01C C 0.9841(3) 0.59611(12) 0.1554(3) 0.0484(10) Uani 1 1 d . . . . .
H01C H 0.8989 0.6021 0.1006 0.058 Uiso 1 1 calc R U . . .
C01D C 1.1188(3) 0.59498(13) 0.3343(3) 0.0528(11) Uani 1 1 d . . . . .
H01D H 1.1285 0.6000 0.4060 0.063 Uiso 1 1 calc R U . . .
C01E C 0.5721(3) 0.58619(12) 0.6355(2) 0.0451(9) Uani 1 1 d . . . . .
C01F C 0.5561(4) 0.67276(12) 0.4640(2) 0.0475(10) Uani 1 1 d . . . . .
C01G C 0.1608(4) 0.54952(13) 0.7937(3) 0.0554(11) Uani 1 1 d . . . . .
H01G H 0.1052 0.5588 0.7263 0.067 Uiso 1 1 calc R U . . .
C01H C 0.7857(4) 0.72934(13) 0.1032(3) 0.0553(10) Uani 1 1 d . . . . .
H01H H 0.7200 0.7387 0.0394 0.066 Uiso 1 1 calc R U . . .
C01I C 0.4872(4) 0.73277(12) 0.7560(3) 0.0494(9) Uani 1 1 d . . . . .
C01J C -0.1265(3) 0.66191(13) 0.7948(3) 0.0551(11) Uani 1 1 d . . . . .
H01J H -0.2175 0.6616 0.7426 0.066 Uiso 1 1 calc R U . . .
C01K C 0.3195(4) 0.52221(13) 0.9881(3) 0.0587(11) Uani 1 1 d . . . . .
H01K H 0.3759 0.5134 1.0559 0.070 Uiso 1 1 calc R U . . .
C01L C 0.4206(3) 0.67565(13) 0.3881(3) 0.0510(10) Uani 1 1 d . . . . .
C01M C 0.6376(4) 0.51722(13) 0.3225(3) 0.0569(11) Uani 1 1 d . . . . .
C01N C 0.6968(3) 0.57547(13) 0.7159(3) 0.0508(10) Uani 1 1 d . . . . .
C01O C 0.3957(4) 0.74625(12) 0.6602(3) 0.0508(9) Uani 1 1 d . . . . .
C01P C 0.7217(4) 0.50332(12) 0.4211(3) 0.0549(10) Uani 1 1 d . . . . .
C01Q C 0.0283(4) 0.67602(13) 0.9709(3) 0.0585(11) Uani 1 1 d . . . . .
H01Q H 0.0446 0.6855 1.0402 0.070 Uiso 1 1 calc R U . . .
C01R C 0.2158(4) 0.49913(13) 0.9205(3) 0.0678(12) Uani 1 1 d . . . . .
H01R H 0.2008 0.4744 0.9410 0.081 Uiso 1 1 calc R U . . .
C01S C 1.2323(4) 0.57913(15) 0.3121(3) 0.0674(13) Uani 1 1 d . . . . .
H01S H 1.3168 0.5734 0.3680 0.081 Uiso 1 1 calc R U . . .
C01T C 0.9068(4) 0.75003(13) 0.1579(3) 0.0617(11) Uani 1 1 d . . . . .
H01T H 0.9255 0.7735 0.1317 0.074 Uiso 1 1 calc R U . . .
C01U C 1.0928(4) 0.58006(14) 0.1279(3) 0.0646(13) Uani 1 1 d . . . . .
H01U H 1.0807 0.5748 0.0560 0.078 Uiso 1 1 calc R U . . .
C01V C 0.1349(5) 0.51345(15) 0.8223(3) 0.0744(14) Uani 1 1 d . . . . .
H01V H 0.0626 0.4987 0.7751 0.089 Uiso 1 1 calc R U . . .
C01W C 0.9983(4) 0.73525(14) 0.2512(3) 0.0718(13) Uani 1 1 d . . . . .
H01W H 1.0806 0.7487 0.2904 0.086 Uiso 1 1 calc R U . . .
C01X C -0.1079(4) 0.67597(13) 0.8959(3) 0.0601(11) Uani 1 1 d . . . . .
H01X H -0.1856 0.6853 0.9135 0.072 Uiso 1 1 calc R U . . .
C01Y C 1.2211(4) 0.57170(15) 0.2078(3) 0.0678(13) Uani 1 1 d . . . . .
H01Y H 1.2978 0.5613 0.1910 0.081 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
Pd01 N00H 2.104(3) . ?
Pd01 N00O 2.104(3) . ?
Pd01 C00R 1.994(3) . ?
Pd01 C010 1.994(3) . ?
Pd02 N00J 2.099(3) . ?
Pd02 N00M 2.107(3) . ?
Pd02 C00V 1.997(4) . ?
Pd02 C00W 1.992(3) . ?
F003 C00Z 1.363(3) . ?
F004 C00S 1.368(3) . ?
F005 C00U 1.361(3) . ?
F006 C00Y 1.362(4) . ?
F007 C013 1.367(3) . ?
F008 C014 1.350(4) . ?
F009 C00X 1.366(4) . ?
F00A C00T 1.363(3) . ?
F00B C01A 1.351(3) . ?
F00C C017 1.362(3) . ?
F00D C016 1.358(3) . ?
F00E C01O 1.338(4) . ?
F00F C01B 1.356(3) . ?
F00G C01E 1.341(3) . ?
N00H C011 1.331(4) . ?
N00H C015 1.328(4) . ?
F00I C01N 1.335(4) . ?
N00J C012 1.347(4) . ?
N00J C019 1.334(4) . ?
F00K C01I 1.357(4) . ?
F00L C01L 1.342(4) . ?
N00M C018 1.333(4) . ?
N00M C01G 1.335(4) . ?
F00N C01P 1.335(4) . ?
N00O C01C 1.335(4) . ?
N00O C01D 1.343(4) . ?
F00P C01F 1.350(3) . ?
F00Q C01M 1.358(4) . ?
C00R C00T 1.378(4) . ?
C00R C00Z 1.392(4) . ?
C00S C00V 1.380(4) . ?
C00S C01I 1.364(5) . ?
C00T C01F 1.355(4) . ?
C00U C00W 1.393(4) . ?
C00U C01E 1.352(4) . ?
C00V C00X 1.377(4) . ?
C00W C013 1.389(4) . ?
C00X C014 1.361(5) . ?
C00Y C010 1.386(4) . ?
C00Y C01A 1.359(5) . ?
C00Z C016 1.352(4) . ?
C010 C017 1.390(5) . ?
C011 H011 0.9300 . ?
C011 C01W 1.366(6) . ?
C012 H012 0.9300 . ?
C012 C01J 1.357(5) . ?
C013 C01B 1.352(4) . ?
C014 C01O 1.376(5) . ?
C015 H015 0.9300 . ?
C015 C01H 1.370(5) . ?
C016 C01L 1.364(5) . ?
C017 C01M 1.350(5) . ?
C018 H018 0.9300 . ?
C018 C01K 1.359(6) . ?
C019 H019 0.9300 . ?
C019 C01Q 1.366(5) . ?
C01A C01P 1.365(5) . ?
C01B C01N 1.370(4) . ?
C01C H01C 0.9300 . ?
C01C C01U 1.361(5) . ?
C01D H01D 0.9300 . ?
C01D C01S 1.364(5) . ?
C01E C01N 1.379(4) . ?
C01F C01L 1.379(4) . ?
C01G H01G 0.9300 . ?
C01G C01V 1.362(6) . ?
C01H H01H 0.9300 . ?
C01H C01T 1.376(5) . ?
C01I C01O 1.363(5) . ?
C01J H01J 0.9300 . ?
C01J C01X 1.369(5) . ?
C01K H01K 0.9300 . ?
C01K C01R 1.371(5) . ?
C01M C01P 1.372(5) . ?
C01Q H01Q 0.9300 . ?
C01Q C01X 1.375(5) . ?
C01R H01R 0.9300 . ?
C01R C01V 1.365(5) . ?
C01S H01S 0.9300 . ?
C01S C01Y 1.362(5) . ?
C01T H01T 0.9300 . ?
C01T C01W 1.358(5) . ?
C01U H01U 0.9300 . ?
C01U C01Y 1.379(5) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?

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
N00O Pd01 N00H 89.89(11) . . ?
C00R Pd01 N00H 91.69(12) . . ?
C00R Pd01 N00O 178.24(12) . . ?
C00R Pd01 C010 87.01(13) . . ?
C010 Pd01 N00H 178.59(11) . . ?
C010 Pd01 N00O 91.41(12) . . ?
N00J Pd02 N00M 89.83(10) . . ?
C00V Pd02 N00J 92.31(12) . . ?
C00V Pd02 N00M 177.12(11) . . ?
C00W Pd02 N00J 179.22(13) . . ?
C00W Pd02 N00M 90.94(12) . . ?
C00W Pd02 C00V 86.92(13) . . ?
C011 N00H Pd01 121.0(2) . . ?
C015 N00H Pd01 121.9(2) . . ?
C015 N00H C011 117.1(3) . . ?
C012 N00J Pd02 121.9(2) . . ?
C019 N00J Pd02 120.74(19) . . ?
C019 N00J C012 117.3(3) . . ?
C018 N00M Pd02 123.0(2) . . ?
C018 N00M C01G 117.1(3) . . ?
C01G N00M Pd02 119.9(2) . . ?
C01C N00O Pd01 120.8(2) . . ?
C01C N00O C01D 116.8(3) . . ?
C01D N00O Pd01 122.4(2) . . ?
C00T C00R Pd01 122.0(2) . . ?
C00T C00R C00Z 113.6(3) . . ?
C00Z C00R Pd01 124.4(2) . . ?
F004 C00S C00V 118.9(3) . . ?
C01I C00S F004 116.5(3) . . ?
C01I C00S C00V 124.6(3) . . ?
F00A C00T C00R 119.1(3) . . ?
C01F C00T F00A 116.2(3) . . ?
C01F C00T C00R 124.7(3) . . ?
F005 C00U C00W 118.3(3) . . ?
C01E C00U F005 116.8(3) . . ?
C01E C00U C00W 124.9(3) . . ?
C00S C00V Pd02 123.7(2) . . ?
C00X C00V Pd02 123.1(2) . . ?
C00X C00V C00S 113.2(3) . . ?
C00U C00W Pd02 123.2(2) . . ?
C013 C00W Pd02 123.9(2) . . ?
C013 C00W C00U 112.8(3) . . ?
F009 C00X C00V 119.5(3) . . ?
C014 C00X F009 116.0(3) . . ?
C014 C00X C00V 124.5(3) . . ?
F006 C00Y C010 119.2(3) . . ?
C01A C00Y F006 116.5(3) . . ?
C01A C00Y C010 124.2(3) . . ?
F003 C00Z C00R 119.4(3) . . ?
C016 C00Z F003 117.1(2) . . ?
C016 C00Z C00R 123.4(3) . . ?
C00Y C010 Pd01 124.3(2) . . ?
C00Y C010 C017 113.0(3) . . ?
C017 C010 Pd01 122.7(2) . . ?
N00H C011 H011 118.6 . . ?
N00H C011 C01W 122.8(3) . . ?
C01W C011 H011 118.6 . . ?
N00J C012 H012 118.8 . . ?
N00J C012 C01J 122.4(3) . . ?
C01J C012 H012 118.8 . . ?
F007 C013 C00W 119.2(3) . . ?
C01B C013 F007 116.3(3) . . ?
C01B C013 C00W 124.4(3) . . ?
F008 C014 C00X 121.3(3) . . ?
F008 C014 C01O 119.2(3) . . ?
C00X C014 C01O 119.4(3) . . ?
N00H C015 H015 118.4 . . ?
N00H C015 C01H 123.2(3) . . ?
C01H C015 H015 118.4 . . ?
F00D C016 C01L 118.3(3) . . ?
C00Z C016 F00D 121.2(3) . . ?
C00Z C016 C01L 120.5(3) . . ?
F00C C017 C010 119.0(3) . . ?
C01M C017 F00C 116.7(3) . . ?
C01M C017 C010 124.4(3) . . ?
N00M C018 H018 118.4 . . ?
N00M C018 C01K 123.1(3) . . ?
C01K C018 H018 118.4 . . ?
N00J C019 H019 118.4 . . ?
N00J C019 C01Q 123.2(3) . . ?
C01Q C019 H019 118.4 . . ?
F00B C01A C00Y 121.2(3) . . ?
F00B C01A C01P 118.9(3) . . ?
C00Y C01A C01P 119.9(3) . . ?
F00F C01B C01N 118.6(3) . . ?
C013 C01B F00F 121.6(3) . . ?
C013 C01B C01N 119.8(3) . . ?
N00O C01C H01C 118.4 . . ?
N00O C01C C01U 123.2(3) . . ?
C01U C01C H01C 118.4 . . ?
N00O C01D H01D 118.6 . . ?
N00O C01D C01S 122.9(3) . . ?
C01S C01D H01D 118.6 . . ?
F00G C01E C00U 121.8(3) . . ?
F00G C01E C01N 119.2(3) . . ?
C00U C01E C01N 119.1(3) . . ?
F00P C01F C00T 121.8(3) . . ?
F00P C01F C01L 119.1(3) . . ?
C00T C01F C01L 119.1(3) . . ?
N00M C01G H01G 118.6 . . ?
N00M C01G C01V 122.7(3) . . ?
C01V C01G H01G 118.6 . . ?
C015 C01H H01H 120.6 . . ?
C015 C01H C01T 118.8(3) . . ?
C01T C01H H01H 120.6 . . ?
F00K C01I C00S 120.8(3) . . ?
F00K C01I C01O 119.7(4) . . ?
C01O C01I C00S 119.5(3) . . ?
C012 C01J H01J 120.1 . . ?
C012 C01J C01X 119.8(3) . . ?
C01X C01J H01J 120.1 . . ?
C018 C01K H01K 120.3 . . ?
C018 C01K C01R 119.3(3) . . ?
C01R C01K H01K 120.3 . . ?
F00L C01L C016 121.0(3) . . ?
F00L C01L C01F 120.4(3) . . ?
C016 C01L C01F 118.6(3) . . ?
F00Q C01M C01P 119.3(4) . . ?
C017 C01M F00Q 120.8(3) . . ?
C017 C01M C01P 119.9(3) . . ?
F00I C01N C01B 120.8(3) . . ?
F00I C01N C01E 120.3(3) . . ?
C01B C01N C01E 118.9(3) . . ?
F00E C01O C014 119.9(3) . . ?
F00E C01O C01I 121.4(4) . . ?
C01I C01O C014 118.7(4) . . ?
F00N C01P C01A 120.4(3) . . ?
F00N C01P C01M 121.0(4) . . ?
C01A C01P C01M 118.6(4) . . ?
C019 C01Q H01Q 120.6 . . ?
C019 C01Q C01X 118.8(3) . . ?
C01X C01Q H01Q 120.6 . . ?
C01K C01R H01R 121.0 . . ?
C01V C01R C01K 118.1(4) . . ?
C01V C01R H01R 121.0 . . ?
C01D C01S H01S 120.1 . . ?
C01Y C01S C01D 119.7(3) . . ?
C01Y C01S H01S 120.1 . . ?
C01H C01T H01T 120.9 . . ?
C01W C01T C01H 118.1(4) . . ?
C01W C01T H01T 120.9 . . ?
C01C C01U H01U 120.3 . . ?
C01C C01U C01Y 119.3(3) . . ?
C01Y C01U H01U 120.3 . . ?
C01G C01V C01R 119.7(4) . . ?
C01G C01V H01V 120.2 . . ?
C01R C01V H01V 120.2 . . ?
C011 C01W H01W 120.1 . . ?
C01T C01W C011 119.8(4) . . ?
C01T C01W H01W 120.1 . . ?
C01J C01X C01Q 118.5(3) . . ?
C01J C01X H01X 120.7 . . ?
C01Q C01X H01X 120.7 . . ?
C01S C01Y C01U 118.0(4) . . ?
C01S C01Y H01Y 121.0 . . ?
C01U C01Y H01Y 121.0 . . ?

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
Pd01 N00H C011 C01W 178.6(3) . . . . ?
Pd01 N00H C015 C01H -178.7(3) . . . . ?
Pd01 N00O C01C C01U -177.2(3) . . . . ?
Pd01 N00O C01D C01S 177.7(3) . . . . ?
Pd01 C00R C00T F00A -0.7(5) . . . . ?
Pd01 C00R C00T C01F 179.4(3) . . . . ?
Pd01 C00R C00Z F003 0.7(5) . . . . ?
Pd01 C00R C00Z C016 -180.0(3) . . . . ?
Pd01 C010 C017 F00C 0.0(4) . . . . ?
Pd01 C010 C017 C01M 179.7(3) . . . . ?
Pd02 N00J C012 C01J 179.8(3) . . . . ?
Pd02 N00J C019 C01Q -179.9(3) . . . . ?
Pd02 N00M C018 C01K -177.7(3) . . . . ?
Pd02 N00M C01G C01V 178.2(4) . . . . ?
Pd02 C00V C00X F009 2.5(4) . . . . ?
Pd02 C00V C00X C014 -176.1(3) . . . . ?
Pd02 C00W C013 F007 -5.6(5) . . . . ?
Pd02 C00W C013 C01B 175.3(3) . . . . ?
F003 C00Z C016 F00D -1.0(5) . . . . ?
F003 C00Z C016 C01L -179.4(4) . . . . ?
F004 C00S C00V Pd02 -3.5(4) . . . . ?
F004 C00S C00V C00X 179.3(3) . . . . ?
F004 C00S C01I F00K 0.5(5) . . . . ?
F004 C00S C01I C01O 179.8(3) . . . . ?
F005 C00U C00W Pd02 4.7(5) . . . . ?
F005 C00U C00W C013 -178.8(3) . . . . ?
F005 C00U C01E F00G -1.0(5) . . . . ?
F005 C00U C01E C01N 179.4(3) . . . . ?
F006 C00Y C010 Pd01 1.7(4) . . . . ?
F006 C00Y C010 C017 -179.2(3) . . . . ?
F006 C00Y C01A F00B -3.1(5) . . . . ?
F006 C00Y C01A C01P 178.7(3) . . . . ?
F007 C013 C01B F00F 0.6(6) . . . . ?
F007 C013 C01B C01N -178.2(4) . . . . ?
F008 C014 C01O F00E -1.7(5) . . . . ?
F008 C014 C01O C01I 178.7(3) . . . . ?
F009 C00X C014 F008 1.6(5) . . . . ?
F009 C00X C014 C01O -176.5(3) . . . . ?
F00A C00T C01F F00P 0.1(6) . . . . ?
F00A C00T C01F C01L -180.0(4) . . . . ?
F00B C01A C01P F00N 1.9(6) . . . . ?
F00B C01A C01P C01M -177.8(3) . . . . ?
F00C C017 C01M F00Q -0.5(6) . . . . ?
F00C C017 C01M C01P 178.3(3) . . . . ?
F00D C016 C01L F00L 1.0(6) . . . . ?
F00D C016 C01L C01F -179.3(4) . . . . ?
F00F C01B C01N F00I 0.6(6) . . . . ?
F00F C01B C01N C01E -179.0(4) . . . . ?
F00G C01E C01N F00I 0.7(6) . . . . ?
F00G C01E C01N C01B -179.7(4) . . . . ?
N00H C011 C01W C01T 0.1(7) . . . . ?
N00H C015 C01H C01T 0.1(6) . . . . ?
N00J C012 C01J C01X 0.1(6) . . . . ?
N00J C019 C01Q C01X 0.1(7) . . . . ?
F00K C01I C01O F00E 0.8(6) . . . . ?
F00K C01I C01O C014 -179.7(3) . . . . ?
N00M C018 C01K C01R -0.5(6) . . . . ?
N00M C01G C01V C01R -0.4(7) . . . . ?
N00O C01C C01U C01Y -1.4(7) . . . . ?
N00O C01D C01S C01Y 0.4(7) . . . . ?
F00P C01F C01L F00L -0.1(6) . . . . ?
F00P C01F C01L C016 -179.8(4) . . . . ?
F00Q C01M C01P F00N -0.1(6) . . . . ?
F00Q C01M C01P C01A 179.7(4) . . . . ?
C00R C00T C01F F00P 180.0(4) . . . . ?
C00R C00T C01F C01L -0.1(6) . . . . ?
C00R C00Z C016 F00D 179.7(4) . . . . ?
C00R C00Z C016 C01L 1.3(6) . . . . ?
C00S C00V C00X F009 179.6(3) . . . . ?
C00S C00V C00X C014 1.1(5) . . . . ?
C00S C01I C01O F00E -178.6(3) . . . . ?
C00S C01I C01O C014 1.0(6) . . . . ?
C00T C00R C00Z F003 179.6(3) . . . . ?
C00T C00R C00Z C016 -1.1(5) . . . . ?
C00T C01F C01L F00L 179.9(4) . . . . ?
C00T C01F C01L C016 0.2(6) . . . . ?
C00U C00W C013 F007 177.9(3) . . . . ?
C00U C00W C013 C01B -1.2(6) . . . . ?
C00U C01E C01N F00I -179.8(4) . . . . ?
C00U C01E C01N C01B -0.1(6) . . . . ?
C00V C00S C01I F00K -176.9(3) . . . . ?
C00V C00S C01I C01O 2.4(6) . . . . ?
C00V C00X C014 F008 -179.8(3) . . . . ?
C00V C00X C014 C01O 2.0(6) . . . . ?
C00W C00U C01E F00G 179.3(3) . . . . ?
C00W C00U C01E C01N -0.2(6) . . . . ?
C00W C013 C01B F00F 179.8(4) . . . . ?
C00W C013 C01B C01N 1.0(6) . . . . ?
C00X C014 C01O F00E 176.5(3) . . . . ?
C00X C014 C01O C01I -3.1(5) . . . . ?
C00Y C010 C017 F00C -179.1(3) . . . . ?
C00Y C010 C017 C01M 0.6(5) . . . . ?
C00Y C01A C01P F00N -179.8(4) . . . . ?
C00Y C01A C01P C01M 0.4(6) . . . . ?
C00Z C00R C00T F00A -179.6(3) . . . . ?
C00Z C00R C00T C01F 0.5(6) . . . . ?
C00Z C016 C01L F00L 179.5(4) . . . . ?
C00Z C016 C01L C01F -0.8(6) . . . . ?
C010 C00Y C01A F00B 176.9(3) . . . . ?
C010 C00Y C01A C01P -1.3(5) . . . . ?
C010 C017 C01M F00Q 179.8(3) . . . . ?
C010 C017 C01M C01P -1.4(6) . . . . ?
C011 N00H C015 C01H 0.6(5) . . . . ?
C012 N00J C019 C01Q 0.2(6) . . . . ?
C012 C01J C01X C01Q 0.2(7) . . . . ?
C013 C01B C01N F00I 179.4(4) . . . . ?
C013 C01B C01N C01E -0.2(6) . . . . ?
C015 N00H C011 C01W -0.7(6) . . . . ?
C015 C01H C01T C01W -0.7(6) . . . . ?
C017 C01M C01P F00N -178.9(4) . . . . ?
C017 C01M C01P C01A 0.9(6) . . . . ?
C018 N00M C01G C01V -0.7(6) . . . . ?
C018 C01K C01R C01V -0.6(6) . . . . ?
C019 N00J C012 C01J -0.3(6) . . . . ?
C019 C01Q C01X C01J -0.3(7) . . . . ?
C01A C00Y C010 Pd01 -178.3(3) . . . . ?
C01A C00Y C010 C017 0.8(5) . . . . ?
C01C N00O C01D C01S -0.1(6) . . . . ?
C01C C01U C01Y C01S 1.5(7) . . . . ?
C01D N00O C01C C01U 0.6(6) . . . . ?
C01D C01S C01Y C01U -1.1(7) . . . . ?
C01E C00U C00W Pd02 -175.7(3) . . . . ?
C01E C00U C00W C013 0.8(5) . . . . ?
C01G N00M C018 C01K 1.2(5) . . . . ?
C01H C01T C01W C011 0.6(7) . . . . ?
C01I C00S C00V Pd02 173.8(3) . . . . ?
C01I C00S C00V C00X -3.3(5) . . . . ?
C01K C01R C01V C01G 1.1(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 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.797
