# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1-L3
_database_code_depnum_ccdc_archive 'CCDC 2205013'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_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         'C42 H42 Cl2 F8 O2 P2 Pd, C6 H14'
_chemical_formula_sum            'C48 H56 Cl2 F8 O2 P2 Pd'
_chemical_formula_weight         1056.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H30 Cl2 F3 O P2 Pd'
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.5648(5)
_cell_length_b                   11.8739(7)
_cell_length_c                   11.8921(8)
_cell_angle_alpha                74.065(5)
_cell_angle_beta                 70.863(5)
_cell_angle_gamma                78.505(5)
_cell_volume                     1218.03(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.4210
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81535
_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_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8436
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.629
_diffrn_reflns_theta_min         3.449
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  56.00   1.00   12.40    --  -10.64  57.00 120.00   92
  2  ω    -82.00  12.00   1.00   12.40    --  -10.64 -57.00 -30.00   94
  3  ω     35.00 101.00   1.00   12.40    --   12.20 178.00 -30.00   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      -0.0088543000
_diffrn_orient_matrix_UB_12      0.0556061000
_diffrn_orient_matrix_UB_13      -0.0402652000
_diffrn_orient_matrix_UB_21      -0.0279927000
_diffrn_orient_matrix_UB_22      0.0272592000
_diffrn_orient_matrix_UB_23      0.0504462000
_diffrn_orient_matrix_UB_31      0.0734169000
_diffrn_orient_matrix_UB_32      0.0089923000
_diffrn_orient_matrix_UB_33      -0.0058534000
_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                4239
_reflns_number_total             5555
_reflns_odcompleteness_completeness 98.77
_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         0.440
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.109
_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)+(0.0367P)²+0.2077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1087
_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. Restrained distances
 C52-C53
 1.6 with sigma of 0.02
 C51-C52
 1.6 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C31(H31), C41(H41)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C53(H53B,H53A,H53C)
;
_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
Cl1 Cl 0.65456(8) 0.14067(7) 0.46059(9) 0.0546(2) Uani 1 1 d . . . . .
P1 P 0.29573(8) 0.14719(7) 0.51596(7) 0.0396(2) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.0000 0.5000 0.03911(12) Uani 1 2 d S T P . .
C11 C 0.3384(3) 0.2920(3) 0.4130(3) 0.0424(7) Uani 1 1 d . . . . .
C12 C 0.4348(4) 0.2893(3) 0.2978(3) 0.0497(8) Uani 1 1 d . . . . .
F12 F 0.4812(2) 0.18696(18) 0.26067(18) 0.0625(6) Uani 1 1 d . . . . .
C13 C 0.4883(4) 0.3877(4) 0.2149(3) 0.0622(10) Uani 1 1 d . . . . .
F13 F 0.5793(3) 0.3797(2) 0.1033(2) 0.0889(8) Uani 1 1 d . . . . .
C14 C 0.4494(4) 0.4936(3) 0.2465(4) 0.0711(12) Uani 1 1 d . . . . .
F14 F 0.5008(3) 0.5906(2) 0.1666(3) 0.1112(10) Uani 1 1 d . . . . .
C15 C 0.3519(4) 0.5004(3) 0.3589(4) 0.0638(10) Uani 1 1 d . . . . .
F15 F 0.3108(3) 0.60876(19) 0.3830(2) 0.0953(9) Uani 1 1 d . . . . .
C16 C 0.2912(3) 0.4035(3) 0.4431(3) 0.0493(8) Uani 1 1 d . . . . .
C17 C 0.1698(4) 0.4224(3) 0.5522(3) 0.0504(8) Uani 1 1 d . . . . .
H17 H 0.0903 0.3792 0.5730 0.060 Uiso 1 1 calc R . . . .
C18 C 0.1578(4) 0.4923(3) 0.6252(4) 0.0618(10) Uani 1 1 d . . . . .
H18 H 0.2343 0.5365 0.6114 0.074 Uiso 1 1 calc R . . . .
C19 C 0.0198(4) 0.4997(3) 0.7305(4) 0.0595(10) Uani 1 1 d . . . . .
O19 O -0.0750(3) 0.4375(3) 0.7491(3) 0.0875(10) Uani 1 1 d . . . . .
C20 C 0.0020(4) 0.5820(3) 0.8084(3) 0.0518(9) Uani 1 1 d . . . . .
C21 C 0.1059(4) 0.6558(3) 0.7898(4) 0.0620(10) Uani 1 1 d . . . . .
H21 H 0.1931 0.6545 0.7254 0.074 Uiso 1 1 calc R . . . .
C22 C 0.0818(5) 0.7310(4) 0.8654(4) 0.0779(12) Uani 1 1 d . . . . .
H22 H 0.1523 0.7808 0.8514 0.094 Uiso 1 1 calc R . . . .
C23 C -0.0452(6) 0.7331(4) 0.9612(4) 0.0893(14) Uani 1 1 d . . . . .
H23 H -0.0601 0.7826 1.0137 0.107 Uiso 1 1 calc R . . . .
C24 C -0.1507(5) 0.6613(5) 0.9791(4) 0.0905(15) Uani 1 1 d . . . . .
H24 H -0.2385 0.6642 1.0427 0.109 Uiso 1 1 calc R . . . .
C25 C -0.1281(4) 0.5854(4) 0.9045(4) 0.0730(12) Uani 1 1 d . . . . .
H25 H -0.1996 0.5365 0.9182 0.088 Uiso 1 1 calc R . . . .
C31 C 0.1327(3) 0.1164(3) 0.4847(3) 0.0486(8) Uani 1 1 d . . . . .
H31 H 0.1081 0.0391 0.5371 0.058 Uiso 1 1 calc R . . . .
C32 C -0.0060(4) 0.2040(3) 0.5179(4) 0.0678(11) Uani 1 1 d . . . . .
H32A H -0.0279 0.2075 0.6017 0.102 Uiso 1 1 calc GR . . . .
H32B H -0.0889 0.1790 0.5065 0.102 Uiso 1 1 calc GR . . . .
H32C H 0.0117 0.2808 0.4663 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.1697(4) 0.1048(4) 0.3539(4) 0.0681(11) Uani 1 1 d . . . . .
H33A H 0.1903 0.1797 0.2992 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.0866 0.0797 0.3430 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.2556 0.0476 0.3368 0.102 Uiso 1 1 calc GR . . . .
C41 C 0.2344(4) 0.1629(3) 0.6759(3) 0.0505(8) Uani 1 1 d . . . . .
H41 H 0.1477 0.2232 0.6861 0.061 Uiso 1 1 calc R . . . .
C42 C 0.1874(5) 0.0459(4) 0.7593(3) 0.0746(12) Uani 1 1 d . . . . .
H42A H 0.1075 0.0257 0.7393 0.112 Uiso 1 1 calc GR . . . .
H42B H 0.1544 0.0528 0.8428 0.112 Uiso 1 1 calc GR . . . .
H42C H 0.2706 -0.0146 0.7483 0.112 Uiso 1 1 calc GR . . . .
C43 C 0.3558(4) 0.2006(4) 0.7086(4) 0.0691(11) Uani 1 1 d . . . . .
H43A H 0.4378 0.1388 0.7067 0.104 Uiso 1 1 calc GR . . . .
H43B H 0.3170 0.2158 0.7890 0.104 Uiso 1 1 calc GR . . . .
H43C H 0.3894 0.2709 0.6507 0.104 Uiso 1 1 calc GR . . . .
C51 C 0.4280(10) -0.0163(9) 1.0229(10) 0.196(4) Uani 1 1 d D . . . .
H51A H 0.3809 0.0255 1.0879 0.235 Uiso 1 1 calc R . . . .
H51B H 0.3832 0.0244 0.9581 0.235 Uiso 1 1 calc R . . . .
C52 C 0.3677(13) -0.1196(8) 1.0672(12) 0.235(6) Uani 1 1 d D . . . .
H52A H 0.3997 -0.1543 1.1400 0.282 Uiso 1 1 calc R . . . .
H52B H 0.4267 -0.1662 1.0086 0.282 Uiso 1 1 calc R . . . .
C53 C 0.2290(8) -0.1539(9) 1.0998(8) 0.194(4) Uani 1 1 d D . . . .
H53B H 0.1548 -0.0893 1.1200 0.291 Uiso 1 1 calc GR . . . .
H53A H 0.2183 -0.2193 1.1694 0.291 Uiso 1 1 calc GR . . . .
H53C H 0.2164 -0.1772 1.0328 0.291 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
Cl1 Pd1 2.3011(8) . ?
P1 Pd1 2.3422(7) . ?
P1 C11 1.849(3) . ?
P1 C31 1.840(3) . ?
P1 C41 1.848(3) . ?
Pd1 Cl1 2.3011(8) 2_656 ?
Pd1 P1 2.3421(7) 2_656 ?
C11 C12 1.383(4) . ?
C11 C16 1.415(4) . ?
C12 F12 1.349(4) . ?
C12 C13 1.369(5) . ?
C13 F13 1.344(4) . ?
C13 C14 1.356(6) . ?
C14 F14 1.338(4) . ?
C14 C15 1.370(5) . ?
C15 F15 1.349(4) . ?
C15 C16 1.384(5) . ?
C16 C17 1.466(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.322(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.499(5) . ?
C19 O19 1.210(4) . ?
C19 C20 1.473(5) . ?
C20 C21 1.378(5) . ?
C20 C25 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(6) . ?
C25 H25 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.526(4) . ?
C31 C33 1.517(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.522(5) . ?
C41 C43 1.515(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 C51 1.396(16) 2_657 ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.357(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.367(9) . ?
C53 H53B 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53C 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
C11 P1 Pd1 113.97(9) . . ?
C31 P1 Pd1 115.85(11) . . ?
C31 P1 C11 104.48(15) . . ?
C31 P1 C41 106.88(16) . . ?
C41 P1 Pd1 106.42(10) . . ?
C41 P1 C11 108.92(16) . . ?
Cl1 Pd1 Cl1 180.0 2_656 . ?
Cl1 Pd1 P1 89.35(3) 2_656 2_656 ?
Cl1 Pd1 P1 90.65(3) 2_656 . ?
Cl1 Pd1 P1 89.35(3) . . ?
Cl1 Pd1 P1 90.64(3) . 2_656 ?
P1 Pd1 P1 180.0 2_656 . ?
C12 C11 P1 116.0(2) . . ?
C12 C11 C16 117.2(3) . . ?
C16 C11 P1 126.6(2) . . ?
F12 C12 C11 120.8(3) . . ?
F12 C12 C13 116.0(3) . . ?
C13 C12 C11 123.2(3) . . ?
F13 C13 C12 120.4(4) . . ?
F13 C13 C14 120.2(4) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C15 119.1(4) . . ?
F14 C14 C13 120.2(4) . . ?
F14 C14 C15 120.6(4) . . ?
C14 C15 C16 123.0(4) . . ?
F15 C15 C14 116.6(3) . . ?
F15 C15 C16 120.4(3) . . ?
C11 C16 C17 122.8(3) . . ?
C15 C16 C11 117.9(3) . . ?
C15 C16 C17 118.9(3) . . ?
C16 C17 H17 115.5 . . ?
C18 C17 C16 128.9(4) . . ?
C18 C17 H17 115.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
O19 C19 C18 118.7(4) . . ?
O19 C19 C20 121.5(3) . . ?
C20 C19 C18 119.8(3) . . ?
C21 C20 C19 123.6(3) . . ?
C21 C20 C25 119.0(4) . . ?
C25 C20 C19 117.4(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
P1 C31 H31 106.6 . . ?
C32 C31 P1 113.7(2) . . ?
C32 C31 H31 106.6 . . ?
C33 C31 P1 111.4(2) . . ?
C33 C31 H31 106.6 . . ?
C33 C31 C32 111.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C41 H41 108.5 . . ?
C42 C41 P1 108.4(3) . . ?
C42 C41 H41 108.5 . . ?
C43 C41 P1 111.7(2) . . ?
C43 C41 H41 108.5 . . ?
C43 C41 C42 111.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C51 H51A 103.2 2_657 . ?
C51 C51 H51B 103.2 2_657 . ?
H51A C51 H51B 105.2 . . ?
C52 C51 C51 135.8(13) . 2_657 ?
C52 C51 H51A 103.2 . . ?
C52 C51 H51B 103.2 . . ?
C51 C52 H52A 103.0 . . ?
C51 C52 H52B 103.0 . . ?
C51 C52 C53 136.6(11) . . ?
H52A C52 H52B 105.1 . . ?
C53 C52 H52A 103.0 . . ?
C53 C52 H52B 103.0 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53B C53 H53A 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?

_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 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1-L2
_database_code_depnum_ccdc_archive 'CCDC 2205014'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_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         'C54 H58 Cl2 F8 O2 P2 Pd, 2(C3 H6 O)'
_chemical_formula_sum            'C60 H70 Cl2 F8 O4 P2 Pd'
_chemical_formula_weight         1246.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H29 Cl2 F4 O P Pd'
_chemical_oxdiff_usercomment     colourless
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.9875(4)
_cell_length_b                   10.2176(3)
_cell_length_c                   15.2240(8)
_cell_angle_alpha                74.659(4)
_cell_angle_beta                 89.730(4)
_cell_angle_gamma                88.099(3)
_cell_volume                     1497.39(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4041
_cell_measurement_temperature    209.9(6)
_cell_measurement_theta_max      27.1310
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_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_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 2 2 0.0787
-14 -2 -2 0.0787
0 14 4 0.1041
0 -14 -4 0.0891
0 0 -21 0.0526
0 0 21 0.0526

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.157
_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
14.0000 2.0000 2.0000 0.2979 -0.9561 -0.0291
-14.0000 -2.0000 -2.0000 -0.2979 0.9561 0.0291
-0.0000 14.0000 4.0000 0.0274 -0.1238 0.9669
0.0000 -14.0000 -4.0000 -0.0274 0.1238 -0.9669
-0.0000 0.0000 -21.0000 0.9445 0.3579 0.0962
0.0000 -0.0000 21.0000 -0.9445 -0.3579 -0.0962

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10840
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.755
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      209.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.804
_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  53.00   1.00   25.72    --   12.20 -99.00  90.00   73
  2  ω    -15.00  80.00   1.00   25.72    --   12.20  57.00 -30.00   95
  3  ω    -61.00  38.00   1.00   25.72    --   12.20 -57.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0255889000
_diffrn_orient_matrix_UB_12      0.0148071000
_diffrn_orient_matrix_UB_13      -0.0449741000
_diffrn_orient_matrix_UB_21      -0.0652896000
_diffrn_orient_matrix_UB_22      -0.0039740000
_diffrn_orient_matrix_UB_23      -0.0170433000
_diffrn_orient_matrix_UB_31      -0.0114791000
_diffrn_orient_matrix_UB_32      0.0703731000
_diffrn_orient_matrix_UB_33      -0.0045808000
_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                5228
_reflns_number_total             6875
_reflns_odcompleteness_completeness 98.97
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.034
_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)+(0.0345P)²+0.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1060
_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 Ternary CH refined with riding coordinates:
 C31(H31), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.50081(8) 0.86060(7) -0.09712(5) 0.03501(18) Uani 1 1 d . . . . .
P1 P 0.53991(7) 0.81016(7) 0.12215(5) 0.02618(18) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 1.0000 0.0000 0.02700(10) Uani 1 2 d S T P . .
C11 C 0.6444(3) 0.8508(3) 0.2104(2) 0.0287(7) Uani 1 1 d . . . . .
C12 C 0.7448(3) 0.9411(3) 0.1793(2) 0.0320(7) Uani 1 1 d . . . . .
F12 F 0.77724(16) 0.97876(17) 0.09025(13) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.8179(3) 0.9976(3) 0.2359(3) 0.0416(8) Uani 1 1 d . . . . .
F13 F 0.9129(2) 1.0863(2) 0.20141(16) 0.0588(6) Uani 1 1 d . . . . .
C14 C 0.7904(4) 0.9643(4) 0.3266(3) 0.0482(9) Uani 1 1 d . . . . .
F14 F 0.8605(3) 1.0165(2) 0.38298(17) 0.0761(7) Uani 1 1 d . . . . .
C15 C 0.6923(4) 0.8732(3) 0.3606(2) 0.0425(8) Uani 1 1 d . . . . .
F15 F 0.6717(2) 0.8414(2) 0.45050(14) 0.0620(6) Uani 1 1 d . . . . .
C16 C 0.6196(3) 0.8116(3) 0.3056(2) 0.0322(7) Uani 1 1 d . . . . .
C17 C 0.5301(3) 0.7024(3) 0.3477(2) 0.0356(7) Uani 1 1 d . . . . .
H17 H 0.5384 0.6244 0.3273 0.043 Uiso 1 1 calc R . . . .
C18 C 0.4387(3) 0.7004(3) 0.4113(2) 0.0439(8) Uani 1 1 d . . . . .
H18 H 0.4274 0.7730 0.4371 0.053 Uiso 1 1 calc R . . . .
C19 C 0.3548(4) 0.5795(4) 0.4406(2) 0.0450(9) Uani 1 1 d . . . . .
O19 O 0.3721(3) 0.4849(2) 0.40695(19) 0.0622(8) Uani 1 1 d . . . . .
C20 C 0.2482(3) 0.5754(4) 0.5099(2) 0.0450(9) Uani 1 1 d . . . . .
C21 C 0.1839(4) 0.4540(4) 0.5437(3) 0.0541(10) Uani 1 1 d . . . . .
H21 H 0.2089 0.3792 0.5226 0.065 Uiso 1 1 calc R . . . .
C22 C 0.0850(4) 0.4419(5) 0.6071(3) 0.0640(12) Uani 1 1 d . . . . .
H22 H 0.0428 0.3599 0.6284 0.077 Uiso 1 1 calc R . . . .
C23 C 0.0487(5) 0.5482(5) 0.6387(3) 0.0796(14) Uani 1 1 d . . . . .
H23 H -0.0172 0.5394 0.6830 0.095 Uiso 1 1 calc R . . . .
C24 C 0.1088(6) 0.6701(6) 0.6056(4) 0.103(2) Uani 1 1 d . . . . .
H24 H 0.0812 0.7445 0.6264 0.123 Uiso 1 1 calc R . . . .
C25 C 0.2107(5) 0.6841(5) 0.5414(3) 0.0765(14) Uani 1 1 d . . . . .
H25 H 0.2525 0.7664 0.5203 0.092 Uiso 1 1 calc R . . . .
C31 C 0.6227(3) 0.6604(3) 0.0968(2) 0.0298(7) Uani 1 1 d . . . . .
H31 H 0.5659 0.6353 0.0519 0.036 Uiso 1 1 calc R . . . .
C32 C 0.7587(3) 0.6938(3) 0.0517(2) 0.0353(7) Uani 1 1 d . . . . .
H32A H 0.8200 0.7158 0.0945 0.042 Uiso 1 1 calc R . . . .
H32B H 0.7489 0.7723 -0.0004 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8155(3) 0.5725(3) 0.0209(2) 0.0441(8) Uani 1 1 d . . . . .
H33A H 0.7575 0.5554 -0.0254 0.053 Uiso 1 1 calc R . . . .
H33B H 0.9032 0.5936 -0.0058 0.053 Uiso 1 1 calc R . . . .
C34 C 0.8275(4) 0.4461(3) 0.1003(3) 0.0519(10) Uani 1 1 d . . . . .
H34A H 0.8576 0.3696 0.0779 0.062 Uiso 1 1 calc R . . . .
H34B H 0.8941 0.4594 0.1430 0.062 Uiso 1 1 calc R . . . .
C35 C 0.6951(3) 0.4142(3) 0.1490(3) 0.0475(9) Uani 1 1 d . . . . .
H35A H 0.7086 0.3381 0.2023 0.057 Uiso 1 1 calc R . . . .
H35B H 0.6324 0.3876 0.1089 0.057 Uiso 1 1 calc R . . . .
C36 C 0.6349(3) 0.5353(3) 0.1785(2) 0.0369(8) Uani 1 1 d . . . . .
H36A H 0.6914 0.5548 0.2248 0.044 Uiso 1 1 calc R . . . .
H36B H 0.5470 0.5132 0.2046 0.044 Uiso 1 1 calc R . . . .
C41 C 0.3746(3) 0.7559(3) 0.1701(2) 0.0276(6) Uani 1 1 d . . . . .
H41 H 0.3886 0.6784 0.2235 0.033 Uiso 1 1 calc R . . . .
C42 C 0.2924(3) 0.7096(3) 0.1002(2) 0.0381(8) Uani 1 1 d . . . . .
H42A H 0.3402 0.6359 0.0831 0.046 Uiso 1 1 calc R . . . .
H42B H 0.2796 0.7841 0.0460 0.046 Uiso 1 1 calc R . . . .
C43 C 0.1558(3) 0.6616(4) 0.1403(3) 0.0461(9) Uani 1 1 d . . . . .
H43A H 0.1028 0.6372 0.0941 0.055 Uiso 1 1 calc R . . . .
H43B H 0.1689 0.5812 0.1906 0.055 Uiso 1 1 calc R . . . .
C44 C 0.0800(3) 0.7697(4) 0.1736(2) 0.0464(9) Uani 1 1 d . . . . .
H44A H -0.0025 0.7332 0.2023 0.056 Uiso 1 1 calc R . . . .
H44B H 0.0569 0.8459 0.1221 0.056 Uiso 1 1 calc R . . . .
C45 C 0.1630(3) 0.8182(3) 0.2410(2) 0.0406(8) Uani 1 1 d . . . . .
H45A H 0.1777 0.7444 0.2955 0.049 Uiso 1 1 calc R . . . .
H45B H 0.1146 0.8914 0.2583 0.049 Uiso 1 1 calc R . . . .
C46 C 0.2975(3) 0.8679(3) 0.2004(2) 0.0330(7) Uani 1 1 d . . . . .
H46A H 0.3498 0.8959 0.2454 0.040 Uiso 1 1 calc R . . . .
H46B H 0.2832 0.9460 0.1485 0.040 Uiso 1 1 calc R . . . .
C50 C 0.6528(7) 0.8790(6) 0.6487(4) 0.0878(17) Uani 1 1 d . . . . .
C51 C 0.7525(7) 0.7885(7) 0.7118(6) 0.161(3) Uani 1 1 d . . . . .
H51A H 0.8415 0.8107 0.6902 0.242 Uiso 1 1 calc GR . . . .
H51B H 0.7371 0.6955 0.7139 0.242 Uiso 1 1 calc GR . . . .
H51C H 0.7427 0.8014 0.7717 0.242 Uiso 1 1 calc GR . . . .
C52 C 0.5242(6) 0.8228(6) 0.6466(4) 0.1044(19) Uani 1 1 d . . . . .
H52A H 0.4684 0.8850 0.6023 0.157 Uiso 1 1 calc GR . . . .
H52B H 0.4835 0.8075 0.7055 0.157 Uiso 1 1 calc GR . . . .
H52C H 0.5341 0.7383 0.6305 0.157 Uiso 1 1 calc GR . . . .
O53 O 0.6781(5) 0.9891(4) 0.6072(3) 0.1350(18) 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
Cl1 Pd1 2.3083(8) . ?
P1 Pd1 2.3295(7) . ?
P1 C11 1.845(3) . ?
P1 C31 1.843(3) . ?
P1 C41 1.844(3) . ?
Pd1 Cl1 2.3083(8) 2_675 ?
Pd1 P1 2.3295(7) 2_675 ?
C11 C12 1.382(4) . ?
C11 C16 1.420(4) . ?
C12 F12 1.348(4) . ?
C12 C13 1.381(5) . ?
C13 F13 1.340(4) . ?
C13 C14 1.362(5) . ?
C14 F14 1.335(4) . ?
C14 C15 1.377(5) . ?
C15 F15 1.336(4) . ?
C15 C16 1.394(5) . ?
C16 C17 1.462(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.324(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.483(5) . ?
C19 O19 1.215(4) . ?
C19 C20 1.489(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.363(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.338(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.527(4) . ?
C31 C36 1.531(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.528(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.516(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.528(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C41 H41 0.9800 . ?
C41 C42 1.527(4) . ?
C41 C46 1.527(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.534(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.511(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.514(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.522(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C50 C51 1.499(8) . ?
C50 C52 1.428(8) . ?
C50 O53 1.171(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C11 P1 Pd1 111.50(9) . . ?
C31 P1 Pd1 117.14(10) . . ?
C31 P1 C11 105.61(13) . . ?
C31 P1 C41 106.44(13) . . ?
C41 P1 Pd1 106.42(9) . . ?
C41 P1 C11 109.50(14) . . ?
Cl1 Pd1 Cl1 180.0 . 2_675 ?
Cl1 Pd1 P1 89.44(3) 2_675 2_675 ?
Cl1 Pd1 P1 90.56(3) . 2_675 ?
Cl1 Pd1 P1 89.44(3) . . ?
Cl1 Pd1 P1 90.56(3) 2_675 . ?
P1 Pd1 P1 180.0 2_675 . ?
C12 C11 P1 116.0(2) . . ?
C12 C11 C16 117.8(3) . . ?
C16 C11 P1 125.7(2) . . ?
F12 C12 C11 121.0(3) . . ?
F12 C12 C13 116.0(3) . . ?
C13 C12 C11 123.0(3) . . ?
F13 C13 C12 120.2(3) . . ?
F13 C13 C14 120.6(3) . . ?
C14 C13 C12 119.2(3) . . ?
C13 C14 C15 119.6(3) . . ?
F14 C14 C13 120.4(3) . . ?
F14 C14 C15 119.9(4) . . ?
C14 C15 C16 122.4(3) . . ?
F15 C15 C14 117.2(3) . . ?
F15 C15 C16 120.3(3) . . ?
C11 C16 C17 122.5(3) . . ?
C15 C16 C11 117.8(3) . . ?
C15 C16 C17 119.4(3) . . ?
C16 C17 H17 115.9 . . ?
C18 C17 C16 128.2(3) . . ?
C18 C17 H17 115.9 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 119.9(3) . . ?
O19 C19 C18 119.9(3) . . ?
O19 C19 C20 120.2(3) . . ?
C21 C20 C19 117.8(3) . . ?
C25 C20 C19 123.5(3) . . ?
C25 C20 C21 118.6(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 119.1(4) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
P1 C31 H31 106.4 . . ?
C32 C31 P1 111.8(2) . . ?
C32 C31 H31 106.4 . . ?
C32 C31 C36 110.7(2) . . ?
C36 C31 P1 114.5(2) . . ?
C36 C31 H31 106.4 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 110.0(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.2(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.6(3) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.2(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C31 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
C35 C36 C31 110.4(3) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
P1 C41 H41 108.2 . . ?
C42 C41 P1 109.8(2) . . ?
C42 C41 H41 108.2 . . ?
C42 C41 C46 110.0(2) . . ?
C46 C41 P1 112.4(2) . . ?
C46 C41 H41 108.2 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.1(3) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.0(3) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C45 111.1(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.0(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 C41 110.7(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C52 C50 C51 115.0(6) . . ?
O53 C50 C51 121.9(7) . . ?
O53 C50 C52 123.1(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 2205016'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_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         'C27 H17 F4 O P'
_chemical_formula_sum            'C27 H17 F4 O P'
_chemical_formula_weight         464.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H17 F4 O P'
_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 0.0033 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2385(6)
_cell_length_b                   5.6909(4)
_cell_length_c                   32.1400(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.755(5)
_cell_angle_gamma                90
_cell_volume                     2218.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.7780
_cell_measurement_theta_min      3.7870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_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_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 0 38 0.0541
11 0 -38 0.0201
-2 8 -5 0.2527
2 -8 5 0.2527
-17 0 -6 0.0297
16 0 14 0.0170

_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.049
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
-11.0000 -0.0000 38.0000 -0.0223 -0.0573 0.9898
11.0000 0.0000 -38.0000 0.0223 0.0573 -0.9898
-2.0000 8.0000 -5.0000 0.7135 0.7162 0.0351
2.0000 -8.0000 5.0000 -0.7135 -0.7162 -0.0351
-17.0000 -0.0000 -6.0000 -0.5479 0.7291 0.4593
16.0000 0.0000 14.0000 0.5819 -0.7917 -0.2941

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7703
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      294.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  30.00   1.00   82.09    --  -10.48 -99.00  60.00   50
  2  ω    -26.00  87.00   1.00   82.09    --   12.36  19.00 -30.00  113
;
_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      0.0294294000
_diffrn_orient_matrix_UB_12      0.1015026000
_diffrn_orient_matrix_UB_13      0.0079323000
_diffrn_orient_matrix_UB_21      -0.0384292000
_diffrn_orient_matrix_UB_22      0.0720247000
_diffrn_orient_matrix_UB_23      -0.0126311000
_diffrn_orient_matrix_UB_31      -0.0328521000
_diffrn_orient_matrix_UB_32      0.0065062000
_diffrn_orient_matrix_UB_33      0.0165381000
_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                2624
_reflns_number_total             3878
_reflns_odcompleteness_completeness 98.94
_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         0.284
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.023
_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)+(0.0394P)²+0.7689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1210
_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:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X)
;
_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
P001 P 0.45632(5) 0.35505(14) 0.64350(2) 0.0479(2) Uani 1 1 d . . . . .
F002 F 0.85550(12) 0.6799(4) 0.66380(5) 0.0755(6) Uani 1 1 d . . . . .
F003 F 0.44948(13) 0.7692(4) 0.70905(5) 0.0752(6) Uani 1 1 d . . . . .
F004 F 0.81258(14) 1.0146(4) 0.71585(5) 0.0823(6) Uani 1 1 d . . . . .
F005 F 0.60780(15) 1.0568(4) 0.73885(5) 0.0843(6) Uani 1 1 d . . . . .
O006 O 0.72281(16) -0.0459(5) 0.57677(7) 0.0828(8) Uani 1 1 d . . . . .
C007 C 0.56343(19) 0.5605(5) 0.66741(7) 0.0439(7) Uani 1 1 d . . . . .
C008 C 0.42956(19) 0.4776(5) 0.59052(8) 0.0465(7) Uani 1 1 d . . . . .
C009 C 0.9123(2) 0.0223(6) 0.57805(8) 0.0508(7) Uani 1 1 d . . . . .
C00A C 0.3279(2) 0.4278(5) 0.66418(8) 0.0483(7) Uani 1 1 d . . . . .
C00B C 0.8010(2) 0.0773(6) 0.58940(9) 0.0547(8) Uani 1 1 d . . . . .
C00C C 0.5476(2) 0.7354(6) 0.69571(8) 0.0514(8) Uani 1 1 d . . . . .
C00D C 0.7517(2) 0.6909(6) 0.67323(8) 0.0523(8) Uani 1 1 d . . . . .
C00E C 0.6718(2) 0.5335(5) 0.65631(7) 0.0457(7) Uani 1 1 d . . . . .
C00F C 0.7319(2) 0.8664(6) 0.70045(8) 0.0568(8) Uani 1 1 d . . . . .
C00G C 0.6965(2) 0.3439(6) 0.62848(8) 0.0526(7) Uani 1 1 d . . . . .
H00G H 0.6359 0.2536 0.6177 0.063 Uiso 1 1 calc R . . . .
C00H C 0.6290(2) 0.8882(6) 0.71182(8) 0.0577(8) Uani 1 1 d . . . . .
C00I C 0.2574(2) 0.6069(6) 0.64945(9) 0.0673(9) Uani 1 1 d . . . . .
H00I H 0.2765 0.7080 0.6289 0.081 Uiso 1 1 calc R . . . .
C00J C 0.4651(2) 0.6917(6) 0.57787(9) 0.0605(8) Uani 1 1 d . . . . .
H00J H 0.5070 0.7884 0.5971 0.073 Uiso 1 1 calc R . . . .
C00K C 1.0010(2) 0.1649(7) 0.58921(12) 0.0825(11) Uani 1 1 d . . . . .
H00K H 0.9929 0.3001 0.6047 0.099 Uiso 1 1 calc R . . . .
C00L C 0.7881(2) 0.2808(7) 0.61635(10) 0.0743(10) Uani 1 1 d . . . . .
H00L H 0.8504 0.3703 0.6253 0.089 Uiso 1 1 calc R . . . .
C00M C 0.2972(2) 0.2803(6) 0.69460(9) 0.0682(9) Uani 1 1 d . . . . .
H00M H 0.3434 0.1572 0.7047 0.082 Uiso 1 1 calc R . . . .
C00N C 0.3695(2) 0.3352(7) 0.56083(10) 0.0698(10) Uani 1 1 d . . . . .
H00N H 0.3469 0.1870 0.5684 0.084 Uiso 1 1 calc R . . . .
C00O C 0.9281(2) -0.1774(7) 0.55597(10) 0.0758(10) Uani 1 1 d . . . . .
H00O H 0.8693 -0.2793 0.5484 0.091 Uiso 1 1 calc R . . . .
C00P C 0.1295(3) 0.4898(8) 0.69551(11) 0.0811(12) Uani 1 1 d . . . . .
H00P H 0.0629 0.5108 0.7059 0.097 Uiso 1 1 calc R . . . .
C00Q C 0.1986(3) 0.3130(8) 0.71035(11) 0.0842(11) Uani 1 1 d . . . . .
H00Q H 0.1795 0.2136 0.7312 0.101 Uiso 1 1 calc R . . . .
C00R C 0.1586(2) 0.6370(8) 0.66506(10) 0.0793(11) Uani 1 1 d . . . . .
H00R H 0.1115 0.7582 0.6549 0.095 Uiso 1 1 calc R . . . .
C00S C 1.0309(3) -0.2300(7) 0.54465(11) 0.0836(12) Uani 1 1 d . . . . .
H00S H 1.0406 -0.3665 0.5297 0.100 Uiso 1 1 calc R . . . .
C00T C 0.3777(3) 0.6253(10) 0.50806(11) 0.0948(15) Uani 1 1 d . . . . .
H00T H 0.3597 0.6758 0.4805 0.114 Uiso 1 1 calc R . . . .
C00U C 1.1165(3) -0.0833(8) 0.55530(11) 0.0827(11) Uani 1 1 d . . . . .
H00U H 1.1850 -0.1164 0.5472 0.099 Uiso 1 1 calc R . . . .
C00V C 0.4389(3) 0.7644(8) 0.53665(10) 0.0829(12) Uani 1 1 d . . . . .
H00V H 0.4634 0.9097 0.5284 0.100 Uiso 1 1 calc R . . . .
C00W C 0.3431(3) 0.4135(10) 0.51990(12) 0.0973(16) Uani 1 1 d . . . . .
H00W H 0.3009 0.3188 0.5003 0.117 Uiso 1 1 calc R . . . .
C00X C 1.1024(3) 0.1108(9) 0.57772(14) 0.1089(16) Uani 1 1 d . . . . .
H00X H 1.1620 0.2101 0.5856 0.131 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C007 1.845(3) . ?
P001 C008 1.828(3) . ?
P001 C00A 1.834(2) . ?
F002 C00D 1.346(3) . ?
F003 C00C 1.342(3) . ?
F004 C00F 1.341(3) . ?
F005 C00H 1.343(3) . ?
O006 C00B 1.211(3) . ?
C007 C00C 1.380(4) . ?
C007 C00E 1.427(3) . ?
C008 C00J 1.373(4) . ?
C008 C00N 1.385(4) . ?
C009 C00B 1.490(4) . ?
C009 C00K 1.364(4) . ?
C009 C00O 1.367(4) . ?
C00A C00I 1.377(4) . ?
C00A C00M 1.379(4) . ?
C00B C00L 1.467(4) . ?
C00C C00H 1.371(4) . ?
C00D C00E 1.383(4) . ?
C00D C00F 1.371(4) . ?
C00E C00G 1.459(4) . ?
C00F C00H 1.363(4) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.286(3) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.381(4) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.384(4) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.377(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.383(4) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.385(5) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.388(4) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.359(5) . ?
C00P C00R 1.371(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.348(5) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.359(6) . ?
C00T C00W 1.349(6) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.343(5) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 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
C008 P001 C007 100.04(12) . . ?
C008 P001 C00A 101.35(12) . . ?
C00A P001 C007 107.54(12) . . ?
C00C C007 P001 125.20(19) . . ?
C00C C007 C00E 117.4(3) . . ?
C00E C007 P001 117.4(2) . . ?
C00J C008 P001 126.2(2) . . ?
C00J C008 C00N 118.3(3) . . ?
C00N C008 P001 115.5(2) . . ?
C00K C009 C00B 122.1(3) . . ?
C00K C009 C00O 117.9(3) . . ?
C00O C009 C00B 120.0(3) . . ?
C00I C00A P001 124.8(2) . . ?
C00I C00A C00M 118.4(3) . . ?
C00M C00A P001 116.6(2) . . ?
O006 C00B C009 120.2(3) . . ?
O006 C00B C00L 120.8(3) . . ?
C00L C00B C009 119.0(3) . . ?
F003 C00C C007 121.7(3) . . ?
F003 C00C C00H 115.1(3) . . ?
C00H C00C C007 123.1(2) . . ?
F002 C00D C00E 121.3(3) . . ?
F002 C00D C00F 115.6(3) . . ?
C00F C00D C00E 123.1(2) . . ?
C007 C00E C00G 120.7(2) . . ?
C00D C00E C007 117.6(3) . . ?
C00D C00E C00G 121.7(2) . . ?
F004 C00F C00D 120.6(3) . . ?
F004 C00F C00H 120.3(3) . . ?
C00H C00F C00D 119.1(3) . . ?
C00E C00G H00G 114.6 . . ?
C00L C00G C00E 130.8(3) . . ?
C00L C00G H00G 114.6 . . ?
F005 C00H C00C 120.2(3) . . ?
F005 C00H C00F 120.3(3) . . ?
C00F C00H C00C 119.5(3) . . ?
C00A C00I H00I 119.8 . . ?
C00A C00I C00R 120.4(3) . . ?
C00R C00I H00I 119.8 . . ?
C008 C00J H00J 119.8 . . ?
C008 C00J C00V 120.5(3) . . ?
C00V C00J H00J 119.8 . . ?
C009 C00K H00K 119.6 . . ?
C009 C00K C00X 120.7(3) . . ?
C00X C00K H00K 119.6 . . ?
C00B C00L H00L 117.7 . . ?
C00G C00L C00B 124.5(3) . . ?
C00G C00L H00L 117.7 . . ?
C00A C00M H00M 119.6 . . ?
C00A C00M C00Q 120.8(3) . . ?
C00Q C00M H00M 119.6 . . ?
C008 C00N H00N 120.0 . . ?
C008 C00N C00W 120.0(4) . . ?
C00W C00N H00N 120.0 . . ?
C009 C00O H00O 119.6 . . ?
C009 C00O C00S 120.8(3) . . ?
C00S C00O H00O 119.6 . . ?
C00Q C00P H00P 120.2 . . ?
C00Q C00P C00R 119.6(3) . . ?
C00R C00P H00P 120.2 . . ?
C00M C00Q H00Q 119.9 . . ?
C00P C00Q C00M 120.2(3) . . ?
C00P C00Q H00Q 119.9 . . ?
C00I C00R H00R 119.7 . . ?
C00P C00R C00I 120.5(3) . . ?
C00P C00R H00R 119.7 . . ?
C00O C00S H00S 120.0 . . ?
C00U C00S C00O 120.1(4) . . ?
C00U C00S H00S 120.0 . . ?
C00V C00T H00T 120.2 . . ?
C00W C00T H00T 120.2 . . ?
C00W C00T C00V 119.7(3) . . ?
C00S C00U H00U 120.2 . . ?
C00X C00U C00S 119.6(3) . . ?
C00X C00U H00U 120.2 . . ?
C00J C00V H00V 119.7 . . ?
C00T C00V C00J 120.6(4) . . ?
C00T C00V H00V 119.7 . . ?
C00N C00W H00W 119.6 . . ?
C00T C00W C00N 120.9(4) . . ?
C00T C00W H00W 119.6 . . ?
C00K C00X H00X 119.5 . . ?
C00U C00X C00K 120.9(4) . . ?
C00U C00X H00X 119.5 . . ?

_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_4-L1
_database_code_depnum_ccdc_archive 'CCDC 2205015'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_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         'C56 H34 F8 N2 O2 P2 Pd'
_chemical_formula_sum            'C56 H34 F8 N2 O2 P2 Pd'
_chemical_formula_weight         1087.19
_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'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2828(10)
_cell_length_b                   10.9456(9)
_cell_length_c                   16.2908(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.972(7)
_cell_angle_gamma                90
_cell_volume                     2393.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2180
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.9900
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -2 5 0.2497
-4 2 -5 0.2417
2 5 1 0.1000
-2 -5 -1 0.1000
-1 0 1 0.0377
1 0 -1 0.0010
-3 5 -4 0.2162
-4 -2 -5 0.2065
4 1 5 0.1915

_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10247
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.742
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_temperature      294.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -13.00   1.00   44.63    --  -10.48 -37.00 -60.00   68
  2  ω    -53.00  45.00   1.00   44.63    --   12.36 -77.00-150.00   98
;
_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                3347
_reflns_number_total             5507
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.036
_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)+(0.0443P)²+1.6085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1321
_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:
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.4476(3) 0.6132(4) 0.5696(2) 0.0490(10) Uani 1 1 d . . . . .
N1 N 0.4183(3) 0.6752(4) 0.6115(2) 0.0673(10) Uani 1 1 d . . . . .
P1 P 0.52633(8) 0.34739(10) 0.60600(6) 0.0486(3) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.5000 0.5000 0.04444(15) Uani 1 2 d S T P . .
C11 C 0.4867(3) 0.3904(4) 0.6982(2) 0.0574(11) Uani 1 1 d . . . . .
C12 C 0.5529(4) 0.4238(5) 0.7794(3) 0.0683(13) Uani 1 1 d . . . . .
F12 F 0.6508(2) 0.4224(3) 0.79755(16) 0.0930(9) Uani 1 1 d . . . . .
C13 C 0.5220(6) 0.4609(6) 0.8465(3) 0.0907(18) Uani 1 1 d . . . . .
F13 F 0.5888(3) 0.4907(4) 0.92352(17) 0.1283(14) Uani 1 1 d . . . . .
C14 C 0.4248(6) 0.4651(6) 0.8350(3) 0.0931(19) Uani 1 1 d . . . . .
F14 F 0.3913(4) 0.5016(4) 0.8988(2) 0.1379(16) Uani 1 1 d . . . . .
C15 C 0.3564(5) 0.4320(6) 0.7560(3) 0.0831(16) Uani 1 1 d . . . . .
F15 F 0.2593(3) 0.4383(4) 0.7479(2) 0.1133(12) Uani 1 1 d . . . . .
C16 C 0.3834(4) 0.3976(4) 0.6856(3) 0.0634(12) Uani 1 1 d . . . . .
C17 C 0.3094(3) 0.3783(4) 0.5981(3) 0.0615(12) Uani 1 1 d . . . . .
H17 H 0.3316 0.3913 0.5514 0.074 Uiso 1 1 calc R . . . .
C18 C 0.2154(4) 0.3448(5) 0.5779(3) 0.0843(16) Uani 1 1 d . . . . .
H18 H 0.1905 0.3233 0.6216 0.101 Uiso 1 1 calc R . . . .
C19 C 0.1496(4) 0.3415(5) 0.4845(3) 0.0759(14) Uani 1 1 d . . . . .
O19 O 0.1840(3) 0.3538(4) 0.4266(2) 0.0953(12) Uani 1 1 d . . . . .
C20 C 0.0396(4) 0.3290(5) 0.4629(3) 0.0767(14) Uani 1 1 d . . . . .
C21 C -0.0195(4) 0.3561(6) 0.3783(4) 0.0959(18) Uani 1 1 d . . . . .
H21 H 0.0098 0.3824 0.3384 0.115 Uiso 1 1 calc R . . . .
C22 C -0.1206(5) 0.3447(7) 0.3528(5) 0.121(2) Uani 1 1 d . . . . .
H22 H -0.1598 0.3608 0.2952 0.145 Uiso 1 1 calc R . . . .
C23 C -0.1644(5) 0.3096(7) 0.4113(6) 0.127(3) Uani 1 1 d . . . . .
H23 H -0.2335 0.3050 0.3936 0.152 Uiso 1 1 calc R . . . .
C24 C -0.1095(6) 0.2814(9) 0.4945(6) 0.140(3) Uani 1 1 d . . . . .
H24 H -0.1399 0.2553 0.5336 0.168 Uiso 1 1 calc R . . . .
C25 C -0.0047(5) 0.2925(7) 0.5209(4) 0.112(2) Uani 1 1 d . . . . .
H25 H 0.0343 0.2748 0.5782 0.134 Uiso 1 1 calc R . . . .
C31 C 0.6582(3) 0.3148(4) 0.6524(2) 0.0524(10) Uani 1 1 d . . . . .
C32 C 0.7237(3) 0.3998(5) 0.6400(3) 0.0703(14) Uani 1 1 d . . . . .
H32 H 0.6992 0.4675 0.6047 0.084 Uiso 1 1 calc R . . . .
C33 C 0.8262(4) 0.3848(6) 0.6799(3) 0.0840(16) Uani 1 1 d . . . . .
H33 H 0.8700 0.4423 0.6715 0.101 Uiso 1 1 calc R . . . .
C34 C 0.8620(4) 0.2848(6) 0.7316(3) 0.0894(18) Uani 1 1 d . . . . .
H34 H 0.9302 0.2748 0.7592 0.107 Uiso 1 1 calc R . . . .
C35 C 0.7975(4) 0.2002(5) 0.7427(3) 0.0923(18) Uani 1 1 d . . . . .
H35 H 0.8226 0.1323 0.7776 0.111 Uiso 1 1 calc R . . . .
C36 C 0.6959(4) 0.2126(4) 0.7036(3) 0.0741(14) Uani 1 1 d . . . . .
H36 H 0.6531 0.1533 0.7113 0.089 Uiso 1 1 calc R . . . .
C41 C 0.4619(3) 0.2034(4) 0.5715(2) 0.0512(10) Uani 1 1 d . . . . .
C42 C 0.4180(3) 0.1747(4) 0.4839(3) 0.0614(12) Uani 1 1 d . . . . .
H42 H 0.4223 0.2295 0.4417 0.074 Uiso 1 1 calc R . . . .
C43 C 0.3681(3) 0.0659(5) 0.4587(3) 0.0748(14) Uani 1 1 d . . . . .
H43 H 0.3391 0.0480 0.3996 0.090 Uiso 1 1 calc R . . . .
C44 C 0.3609(4) -0.0156(5) 0.5191(4) 0.0845(16) Uani 1 1 d . . . . .
H44 H 0.3270 -0.0887 0.5010 0.101 Uiso 1 1 calc R . . . .
C45 C 0.4030(4) 0.0093(5) 0.6063(4) 0.0816(15) Uani 1 1 d . . . . .
H45 H 0.3981 -0.0466 0.6477 0.098 Uiso 1 1 calc R . . . .
C46 C 0.4532(4) 0.1191(4) 0.6324(3) 0.0725(14) Uani 1 1 d . . . . .
H46 H 0.4815 0.1366 0.6916 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.140(5) . ?
C1 Pd1 1.990(4) . ?
P1 Pd1 2.3388(10) . ?
P1 C11 1.838(4) . ?
P1 C31 1.809(4) . ?
P1 C41 1.815(4) . ?
Pd1 C1 1.990(4) 3_666 ?
Pd1 P1 2.3388(10) 3_666 ?
C11 C12 1.387(6) . ?
C11 C16 1.421(6) . ?
C12 F12 1.327(6) . ?
C12 C13 1.372(7) . ?
C13 F13 1.332(6) . ?
C13 C14 1.337(8) . ?
C14 F14 1.344(6) . ?
C14 C15 1.372(8) . ?
C15 F15 1.349(6) . ?
C15 C16 1.382(6) . ?
C16 C17 1.471(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.320(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.490(7) . ?
C19 O19 1.211(5) . ?
C19 C20 1.494(7) . ?
C20 C21 1.381(7) . ?
C20 C25 1.363(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.350(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.415(9) . ?
C25 H25 0.9300 . ?
C31 C32 1.383(6) . ?
C31 C36 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(7) . ?
C36 H36 0.9300 . ?
C41 C42 1.384(5) . ?
C41 C46 1.390(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.357(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(7) . ?
C46 H46 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
N1 C1 Pd1 177.8(4) . . ?
C11 P1 Pd1 113.81(14) . . ?
C31 P1 Pd1 109.35(14) . . ?
C31 P1 C11 106.05(19) . . ?
C31 P1 C41 107.66(19) . . ?
C41 P1 Pd1 117.07(13) . . ?
C41 P1 C11 102.1(2) . . ?
C1 Pd1 C1 180.0 . 3_666 ?
C1 Pd1 P1 91.20(11) . . ?
C1 Pd1 P1 88.80(11) 3_666 . ?
C1 Pd1 P1 91.20(11) 3_666 3_666 ?
C1 Pd1 P1 88.80(11) . 3_666 ?
P1 Pd1 P1 180.0 . 3_666 ?
C12 C11 P1 123.2(4) . . ?
C12 C11 C16 117.2(4) . . ?
C16 C11 P1 119.4(3) . . ?
F12 C12 C11 122.1(4) . . ?
F12 C12 C13 115.3(5) . . ?
C13 C12 C11 122.6(5) . . ?
F13 C13 C12 120.1(6) . . ?
F13 C13 C14 119.9(5) . . ?
C14 C13 C12 120.0(5) . . ?
C13 C14 F14 121.9(6) . . ?
C13 C14 C15 119.7(5) . . ?
F14 C14 C15 118.4(7) . . ?
C14 C15 C16 122.6(6) . . ?
F15 C15 C14 117.2(5) . . ?
F15 C15 C16 120.1(5) . . ?
C11 C16 C17 119.9(4) . . ?
C15 C16 C11 117.8(4) . . ?
C15 C16 C17 122.1(5) . . ?
C16 C17 H17 116.0 . . ?
C18 C17 C16 127.9(4) . . ?
C18 C17 H17 116.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.2(5) . . ?
O19 C19 C18 120.6(5) . . ?
O19 C19 C20 120.1(5) . . ?
C21 C20 C19 116.7(5) . . ?
C25 C20 C19 124.3(5) . . ?
C25 C20 C21 119.0(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(7) . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 120.6(7) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C32 C31 P1 117.8(3) . . ?
C32 C31 C36 119.1(4) . . ?
C36 C31 P1 123.0(4) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.3(5) . . ?
C35 C36 H36 120.4 . . ?
C42 C41 P1 121.3(3) . . ?
C42 C41 C46 117.8(4) . . ?
C46 C41 P1 121.0(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46 119.4 . . ?

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
P1 C11 C12 F12 -2.8(7) . . . . ?
P1 C11 C12 C13 177.0(4) . . . . ?
P1 C11 C16 C15 -179.1(4) . . . . ?
P1 C11 C16 C17 -3.9(6) . . . . ?
P1 C31 C32 C33 174.8(4) . . . . ?
P1 C31 C36 C35 -174.3(4) . . . . ?
P1 C41 C42 C43 -179.1(4) . . . . ?
P1 C41 C46 C45 179.3(4) . . . . ?
Pd1 P1 C11 C12 -103.6(4) . . . . ?
Pd1 P1 C11 C16 72.4(4) . . . . ?
Pd1 P1 C31 C32 17.4(4) . . . . ?
Pd1 P1 C31 C36 -166.5(3) . . . . ?
Pd1 P1 C41 C42 14.4(4) . . . . ?
Pd1 P1 C41 C46 -164.3(3) . . . . ?
C11 P1 C31 C32 -105.8(4) . . . . ?
C11 P1 C31 C36 70.4(4) . . . . ?
C11 P1 C41 C42 139.4(4) . . . . ?
C11 P1 C41 C46 -39.3(4) . . . . ?
C11 C12 C13 F13 179.3(5) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C11 C16 C17 C18 157.4(5) . . . . ?
C12 C11 C16 C15 -2.8(7) . . . . ?
C12 C11 C16 C17 172.4(4) . . . . ?
C12 C13 C14 F14 -179.5(5) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
F12 C12 C13 F13 -0.9(8) . . . . ?
F12 C12 C13 C14 -179.7(6) . . . . ?
C13 C14 C15 F15 -179.7(6) . . . . ?
C13 C14 C15 C16 -2.1(10) . . . . ?
F13 C13 C14 F14 1.7(10) . . . . ?
F13 C13 C14 C15 -178.7(5) . . . . ?
C14 C15 C16 C11 3.5(8) . . . . ?
C14 C15 C16 C17 -171.6(5) . . . . ?
F14 C14 C15 F15 -0.1(9) . . . . ?
F14 C14 C15 C16 177.5(5) . . . . ?
C15 C16 C17 C18 -27.6(8) . . . . ?
F15 C15 C16 C11 -179.0(5) . . . . ?
F15 C15 C16 C17 6.0(8) . . . . ?
C16 C11 C12 F12 -178.9(4) . . . . ?
C16 C11 C12 C13 1.0(7) . . . . ?
C16 C17 C18 C19 174.2(5) . . . . ?
C17 C18 C19 O19 9.6(9) . . . . ?
C17 C18 C19 C20 -167.4(5) . . . . ?
C18 C19 C20 C21 164.6(5) . . . . ?
C18 C19 C20 C25 -15.7(9) . . . . ?
C19 C20 C21 C22 178.7(6) . . . . ?
C19 C20 C25 C24 -179.1(7) . . . . ?
O19 C19 C20 C21 -12.5(8) . . . . ?
O19 C19 C20 C25 167.2(6) . . . . ?
C20 C21 C22 C23 1.9(11) . . . . ?
C21 C20 C25 C24 0.6(10) . . . . ?
C21 C22 C23 C24 -2.3(13) . . . . ?
C22 C23 C24 C25 1.9(13) . . . . ?
C23 C24 C25 C20 -1.0(12) . . . . ?
C25 C20 C21 C22 -1.1(10) . . . . ?
C31 P1 C11 C12 16.6(4) . . . . ?
C31 P1 C11 C16 -167.4(3) . . . . ?
C31 P1 C41 C42 -109.2(4) . . . . ?
C31 P1 C41 C46 72.1(4) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C31 C36 C35 1.8(7) . . . . ?
C32 C33 C34 C35 0.9(9) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C31 -0.8(9) . . . . ?
C36 C31 C32 C33 -1.5(7) . . . . ?
C41 P1 C11 C12 129.3(4) . . . . ?
C41 P1 C11 C16 -54.7(4) . . . . ?
C41 P1 C31 C32 145.5(3) . . . . ?
C41 P1 C31 C36 -38.3(4) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C42 C41 C46 C45 0.6(7) . . . . ?
C42 C43 C44 C45 0.1(9) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C41 -0.5(8) . . . . ?
C46 C41 C42 C43 -0.3(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
;
####################################################################### 
# 
# 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_5-L1
_database_code_depnum_ccdc_archive 'CCDC 2205017'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_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         'C54 H34 Cl2 F8 O2 P2 Pt'
_chemical_formula_sum            'C54 H34 Cl2 F8 O2 P2 Pt'
_chemical_formula_weight         1194.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9677(8)
_cell_length_b                   10.9580(5)
_cell_length_c                   16.3180(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.719(5)
_cell_angle_gamma                90
_cell_volume                     2351.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.2320
_cell_measurement_theta_min      3.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.315
_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            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 1 18 0.0696
17 -1 -18 0.0696
1 -13 12 0.0604
-1 13 -12 0.1264
6 9 14 0.1654
-6 -9 -14 0.2354
-17 5 -3 0.1797
-19 -3 13 0.0918
-4 -15 -1 0.1470
-4 6 -18 0.1933
14 9 -13 0.1565
-7 8 20 0.1253

_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9845
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         3.471
_diffrn_ambient_temperature      294.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  13.00   1.00    5.50    --  -10.64 -37.00  60.00   97
  2  ω    -35.00  28.00   1.00    5.50    --  -10.64  37.00 -90.00   63
;
_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                3655
_reflns_number_total             5505
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.071
_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)+(0.0219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0789
_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:
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl1 Cl -0.06971(10) 0.13174(11) 0.07439(7) 0.0520(3) Uani 1 1 d . . . . .
P1 P 0.02732(10) -0.14992(11) 0.10620(6) 0.0434(3) Uani 1 1 d . . . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.03952(9) Uani 1 2 d S T P . .
C11 C -0.0170(4) -0.1061(4) 0.1968(2) 0.0505(13) Uani 1 1 d . . . . .
C12 C 0.0492(5) -0.0719(5) 0.2779(3) 0.0605(15) Uani 1 1 d . . . . .
F12 F 0.1491(3) -0.0684(3) 0.29659(16) 0.0822(10) Uani 1 1 d . . . . .
C13 C 0.0151(6) -0.0360(5) 0.3444(3) 0.0764(19) Uani 1 1 d . . . . .
F13 F 0.0824(3) -0.0047(3) 0.42143(18) 0.1156(15) Uani 1 1 d . . . . .
C14 C -0.0848(7) -0.0360(6) 0.3319(3) 0.084(2) Uani 1 1 d . . . . .
F14 F -0.1207(4) -0.0008(3) 0.3952(2) 0.1203(15) Uani 1 1 d . . . . .
C15 C -0.1524(5) -0.0706(5) 0.2530(3) 0.0696(16) Uani 1 1 d . . . . .
F15 F -0.2515(3) -0.0705(4) 0.2449(2) 0.0973(12) Uani 1 1 d . . . . .
C16 C -0.1220(5) -0.1040(4) 0.1829(3) 0.0564(14) Uani 1 1 d . . . . .
C17 C -0.1979(4) -0.1249(5) 0.0962(3) 0.0577(14) Uani 1 1 d . . . . .
H17 H -0.1752 -0.1115 0.0495 0.069 Uiso 1 1 calc R . . . .
C18 C -0.2923(5) -0.1595(6) 0.0754(3) 0.0765(18) Uani 1 1 d . . . . .
H18 H -0.3183 -0.1817 0.1188 0.092 Uiso 1 1 calc R . . . .
C19 C -0.3584(5) -0.1637(5) -0.0172(3) 0.0704(16) Uani 1 1 d . . . . .
O19 O -0.3216(3) -0.1532(4) -0.0744(2) 0.0874(13) Uani 1 1 d . . . . .
C20 C -0.4719(5) -0.1744(5) -0.0397(4) 0.0684(16) Uani 1 1 d . . . . .
C21 C -0.5185(6) -0.2060(7) 0.0186(4) 0.100(2) Uani 1 1 d . . . . .
H21 H -0.4797 -0.2219 0.0762 0.119 Uiso 1 1 calc R . . . .
C22 C -0.6249(7) -0.2146(8) -0.0083(6) 0.122(3) Uani 1 1 d . . . . .
H22 H -0.6566 -0.2363 0.0313 0.146 Uiso 1 1 calc R . . . .
C23 C -0.6815(6) -0.1910(8) -0.0928(7) 0.121(3) Uani 1 1 d . . . . .
H23 H -0.7521 -0.1947 -0.1108 0.145 Uiso 1 1 calc R . . . .
C24 C -0.6346(6) -0.1622(6) -0.1506(5) 0.106(2) Uani 1 1 d . . . . .
H24 H -0.6733 -0.1491 -0.2087 0.127 Uiso 1 1 calc R . . . .
C25 C -0.5314(6) -0.1523(6) -0.1247(4) 0.0862(19) Uani 1 1 d . . . . .
H25 H -0.5007 -0.1304 -0.1650 0.103 Uiso 1 1 calc R . . . .
C31 C 0.1628(4) -0.1804(4) 0.1545(2) 0.0457(12) Uani 1 1 d . . . . .
C32 C 0.2303(4) -0.0957(5) 0.1447(3) 0.0569(14) Uani 1 1 d . . . . .
H32 H 0.2061 -0.0285 0.1089 0.068 Uiso 1 1 calc R . . . .
C33 C 0.3333(5) -0.1085(6) 0.1868(3) 0.0723(17) Uani 1 1 d . . . . .
H33 H 0.3780 -0.0494 0.1804 0.087 Uiso 1 1 calc R . . . .
C34 C 0.3694(5) -0.2080(6) 0.2380(3) 0.0749(17) Uani 1 1 d . . . . .
H34 H 0.4390 -0.2168 0.2665 0.090 Uiso 1 1 calc R . . . .
C35 C 0.3042(5) -0.2943(5) 0.2476(3) 0.0767(18) Uani 1 1 d . . . . .
H35 H 0.3295 -0.3618 0.2828 0.092 Uiso 1 1 calc R . . . .
C36 C 0.2004(4) -0.2828(5) 0.2055(3) 0.0650(15) Uani 1 1 d . . . . .
H36 H 0.1562 -0.3431 0.2112 0.078 Uiso 1 1 calc R . . . .
C41 C -0.0369(3) -0.2954(4) 0.0735(3) 0.0455(11) Uani 1 1 d . . . . .
C42 C -0.0839(4) -0.3249(5) -0.0138(3) 0.0565(13) Uani 1 1 d . . . . .
H42 H -0.0816 -0.2705 -0.0569 0.068 Uiso 1 1 calc R . . . .
C43 C -0.1336(4) -0.4339(5) -0.0362(4) 0.0712(16) Uani 1 1 d . . . . .
H43 H -0.1636 -0.4533 -0.0948 0.085 Uiso 1 1 calc R . . . .
C44 C -0.1401(5) -0.5143(5) 0.0246(4) 0.0793(18) Uani 1 1 d . . . . .
H44 H -0.1748 -0.5876 0.0077 0.095 Uiso 1 1 calc R . . . .
C45 C -0.0958(5) -0.4876(5) 0.1109(4) 0.0750(17) Uani 1 1 d . . . . .
H45 H -0.0995 -0.5428 0.1531 0.090 Uiso 1 1 calc R . . . .
C46 C -0.0451(4) -0.3776(5) 0.1353(3) 0.0639(15) Uani 1 1 d . . . . .
H46 H -0.0161 -0.3587 0.1941 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Pt1 2.3029(11) . ?
P1 Pt1 2.3241(11) . ?
P1 C11 1.849(4) . ?
P1 C31 1.819(5) . ?
P1 C41 1.819(5) . ?
Pt1 Cl1 2.3028(11) 3 ?
Pt1 P1 2.3241(11) 3 ?
C11 C12 1.385(6) . ?
C11 C16 1.407(7) . ?
C12 F12 1.325(6) . ?
C12 C13 1.381(7) . ?
C13 F13 1.336(6) . ?
C13 C14 1.341(9) . ?
C14 F14 1.348(6) . ?
C14 C15 1.368(8) . ?
C15 F15 1.346(7) . ?
C15 C16 1.397(6) . ?
C16 C17 1.472(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.303(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.483(7) . ?
C19 O19 1.214(5) . ?
C19 C20 1.506(8) . ?
C20 C21 1.366(8) . ?
C20 C25 1.377(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(9) . ?
C25 H25 0.9300 . ?
C31 C32 1.370(6) . ?
C31 C36 1.390(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9300 . ?
C41 C42 1.391(6) . ?
C41 C46 1.386(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.353(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.365(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(7) . ?
C46 H46 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
C11 P1 Pt1 113.44(15) . . ?
C31 P1 Pt1 109.76(15) . . ?
C31 P1 C11 106.3(2) . . ?
C41 P1 Pt1 117.40(14) . . ?
C41 P1 C11 101.4(2) . . ?
C41 P1 C31 107.7(2) . . ?
Cl1 Pt1 Cl1 180.0 3 . ?
Cl1 Pt1 P1 87.58(4) . 3 ?
Cl1 Pt1 P1 87.58(4) 3 . ?
Cl1 Pt1 P1 92.42(4) 3 3 ?
Cl1 Pt1 P1 92.42(4) . . ?
P1 Pt1 P1 180.0 3 . ?
C12 C11 P1 122.6(5) . . ?
C12 C11 C16 118.2(5) . . ?
C16 C11 P1 119.1(3) . . ?
F12 C12 C11 122.6(5) . . ?
F12 C12 C13 115.3(5) . . ?
C13 C12 C11 122.1(6) . . ?
F13 C13 C12 119.5(7) . . ?
F13 C13 C14 120.6(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 F14 121.3(6) . . ?
C13 C14 C15 119.7(5) . . ?
F14 C14 C15 119.0(7) . . ?
C14 C15 C16 122.6(6) . . ?
F15 C15 C14 116.9(5) . . ?
F15 C15 C16 120.4(5) . . ?
C11 C16 C17 121.8(4) . . ?
C15 C16 C11 117.4(5) . . ?
C15 C16 C17 120.6(5) . . ?
C16 C17 H17 115.4 . . ?
C18 C17 C16 129.2(5) . . ?
C18 C17 H17 115.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.5(5) . . ?
O19 C19 C18 120.1(6) . . ?
O19 C19 C20 120.3(5) . . ?
C21 C20 C19 124.0(6) . . ?
C21 C20 C25 118.6(6) . . ?
C25 C20 C19 117.3(5) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(7) . . ?
C24 C25 H25 119.5 . . ?
C32 C31 P1 118.7(4) . . ?
C32 C31 C36 118.8(5) . . ?
C36 C31 P1 122.4(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C42 C41 P1 121.3(3) . . ?
C46 C41 P1 120.7(3) . . ?
C46 C41 C42 117.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.1(5) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C12 F12 -0.2(7) . . . . ?
P1 C11 C12 C13 178.1(4) . . . . ?
P1 C11 C16 C15 179.9(4) . . . . ?
P1 C11 C16 C17 -5.6(6) . . . . ?
P1 C31 C32 C33 173.6(4) . . . . ?
P1 C31 C36 C35 -173.4(4) . . . . ?
P1 C41 C42 C43 -178.6(4) . . . . ?
P1 C41 C46 C45 178.7(4) . . . . ?
Pt1 P1 C11 C12 -104.7(4) . . . . ?
Pt1 P1 C11 C16 73.6(4) . . . . ?
Pt1 P1 C31 C32 18.5(4) . . . . ?
Pt1 P1 C31 C36 -165.5(3) . . . . ?
Pt1 P1 C41 C42 12.4(5) . . . . ?
Pt1 P1 C41 C46 -164.2(3) . . . . ?
C11 P1 C31 C32 -104.6(4) . . . . ?
C11 P1 C31 C36 71.4(4) . . . . ?
C11 P1 C41 C42 136.5(4) . . . . ?
C11 P1 C41 C46 -40.0(4) . . . . ?
C11 C12 C13 F13 179.6(5) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C11 C16 C17 C18 158.7(6) . . . . ?
C12 C11 C16 C15 -1.7(7) . . . . ?
C12 C11 C16 C17 172.8(5) . . . . ?
C12 C13 C14 F14 -179.6(5) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
F12 C12 C13 F13 -1.9(8) . . . . ?
F12 C12 C13 C14 179.8(6) . . . . ?
C13 C14 C15 F15 179.0(6) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
F13 C13 C14 F14 2.2(10) . . . . ?
F13 C13 C14 C15 -178.8(5) . . . . ?
C14 C15 C16 C11 2.6(8) . . . . ?
C14 C15 C16 C17 -172.0(5) . . . . ?
F14 C14 C15 F15 -2.0(9) . . . . ?
F14 C14 C15 C16 177.6(5) . . . . ?
C15 C16 C17 C18 -27.0(9) . . . . ?
F15 C15 C16 C11 -177.8(5) . . . . ?
F15 C15 C16 C17 7.6(8) . . . . ?
C16 C11 C12 F12 -178.5(5) . . . . ?
C16 C11 C12 C13 -0.2(8) . . . . ?
C16 C17 C18 C19 174.2(5) . . . . ?
C17 C18 C19 O19 11.3(10) . . . . ?
C17 C18 C19 C20 -165.5(6) . . . . ?
C18 C19 C20 C21 -14.2(9) . . . . ?
C18 C19 C20 C25 166.7(6) . . . . ?
C19 C20 C21 C22 -179.5(7) . . . . ?
C19 C20 C25 C24 178.8(6) . . . . ?
O19 C19 C20 C21 169.0(6) . . . . ?
O19 C19 C20 C25 -10.1(9) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C21 C20 C25 C24 -0.3(10) . . . . ?
C21 C22 C23 C24 1.5(14) . . . . ?
C22 C23 C24 C25 -2.3(13) . . . . ?
C23 C24 C25 C20 1.7(11) . . . . ?
C25 C20 C21 C22 -0.5(10) . . . . ?
C31 P1 C11 C12 16.1(5) . . . . ?
C31 P1 C11 C16 -165.6(4) . . . . ?
C31 P1 C41 C42 -112.1(4) . . . . ?
C31 P1 C41 C46 71.4(4) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C31 C36 C35 2.6(7) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C31 -1.5(8) . . . . ?
C36 C31 C32 C33 -2.5(7) . . . . ?
C41 P1 C11 C12 128.5(4) . . . . ?
C41 P1 C11 C16 -53.2(4) . . . . ?
C41 P1 C31 C32 147.4(3) . . . . ?
C41 P1 C31 C36 -36.6(4) . . . . ?
C41 C42 C43 C44 1.2(9) . . . . ?
C42 C41 C46 C45 2.0(8) . . . . ?
C42 C43 C44 C45 -0.5(10) . . . . ?
C43 C44 C45 C46 0.6(9) . . . . ?
C44 C45 C46 C41 -1.4(9) . . . . ?
C46 C41 C42 C43 -1.9(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
;
