# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1999841'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_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 H24 Cl2 F3 N O P Pd, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C29 H26 Cl4 F6 N O4 P Pd S'
_chemical_formula_weight         877.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H16 Cl2 F6 N O3 P Pd S'
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.6077(6)
_cell_length_b                   12.1976(3)
_cell_length_c                   19.6966(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.086(2)
_cell_angle_gamma                90
_cell_volume                     7059.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.2460
_cell_measurement_theta_min      3.5270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.862
_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    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
40 -5 -6 0.0569
-39 6 3 0.0627
-10 10 -20 0.1370
10 -10 20 0.1370
13 -13 -16 0.0787
-13 13 16 0.0787
12 -15 11 0.1056
-12 15 -11 0.1056
41 3 0 0.0348
-40 -1 -4 0.0653

_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.125
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
40.0000 -5.0000 -6.0000 -0.2385 -0.9575 -0.1972
-39.0000 6.0000 3.0000 0.2310 0.9181 0.3136
-10.0000 10.0000 -20.0000 0.0369 0.1284 0.9738
10.0000 -10.0000 20.0000 -0.0369 -0.1284 -0.9738
13.0000 -13.0000 -16.0000 0.6335 -0.7483 -0.0329
-13.0000 13.0000 16.0000 -0.6335 0.7483 0.0329
12.0000 -15.0000 11.0000 0.2940 -0.3980 -0.8875
-12.0000 15.0000 -11.0000 -0.2940 0.3980 0.8875
41.0000 3.0000 -0.0000 -0.6892 -0.7231 -0.1103
-40.0000 -1.0000 -4.0000 0.6555 0.6911 0.2897

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14916
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.462
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  62.00   1.00   51.02    --  -10.64  19.00   0.00   91
  2  ω    -35.00  34.00   1.00   51.02    --  -10.64  19.00 120.00   69
;
_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      -0.0137032000
_diffrn_orient_matrix_UB_12      -0.0424631000
_diffrn_orient_matrix_UB_13      -0.0162263000
_diffrn_orient_matrix_UB_21      -0.0191961000
_diffrn_orient_matrix_UB_22      0.0213275000
_diffrn_orient_matrix_UB_23      0.0138439000
_diffrn_orient_matrix_UB_31      -0.0051437000
_diffrn_orient_matrix_UB_32      0.0335198000
_diffrn_orient_matrix_UB_33      -0.0293574000
_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                6271
_reflns_number_total             8267
_reflns_odcompleteness_completeness 99.15
_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         0.710
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+14.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_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
C11 C 0.63930(10) 0.3575(3) 0.61135(14) 0.0388(7) Uani 1 1 d . . . . .
C16 C 0.64924(11) 0.4623(3) 0.59178(15) 0.0453(8) Uani 1 1 d . . . . .
C12 C 0.60064(11) 0.3126(3) 0.57614(16) 0.0464(8) Uani 1 1 d . . . . .
C14 C 0.58486(13) 0.4714(4) 0.50916(17) 0.0581(10) Uani 1 1 d . . . . .
C13 C 0.57326(12) 0.3664(3) 0.52478(17) 0.0545(9) Uani 1 1 d . . . . .
C15 C 0.62280(13) 0.5222(3) 0.54247(17) 0.0521(9) Uani 1 1 d . . . . .
F14 F 0.55863(9) 0.5264(2) 0.45972(13) 0.0906(8) Uani 1 1 d . . . . .
N1 N 0.72416(9) 0.1921(2) 0.76233(13) 0.0419(6) Uani 1 1 d . . . . .
O1 O 0.71969(12) 0.2199(3) 0.61105(15) 0.0563(7) Uani 1 1 d . . . . .
H1A H 0.7063(16) 0.207(4) 0.580(2) 0.066(16) Uiso 1 1 d . . . . .
H1B H 0.735(3) 0.264(6) 0.604(4) 0.16(4) Uiso 1 1 d . . . . .
P1 P 0.63636(3) 0.34310(7) 0.76131(4) 0.03747(18) Uani 1 1 d . . . . .
Pd1 Pd 0.67900(2) 0.27820(2) 0.68560(2) 0.03637(8) Uani 1 1 d . . . . .
Cl15 Cl 0.63552(5) 0.65563(9) 0.52454(6) 0.0815(3) Uani 1 1 d . . . . .
Cl13 Cl 0.52538(4) 0.30520(13) 0.48337(6) 0.0965(4) Uani 1 1 d . . . . .
F16 F 0.68681(7) 0.51205(18) 0.62352(11) 0.0636(6) Uani 1 1 d . . . . .
F12 F 0.58782(8) 0.21122(18) 0.59298(11) 0.0667(6) Uani 1 1 d . . . . .
C21 C 0.60084(11) 0.4601(3) 0.73386(15) 0.0449(8) Uani 1 1 d . . . . .
C22 C 0.55548(13) 0.4432(4) 0.70920(19) 0.0617(10) Uani 1 1 d . . . . .
H22 H 0.5426 0.3741 0.7120 0.074 Uiso 1 1 calc R . . . .
C23 C 0.52930(17) 0.5302(5) 0.6801(2) 0.0839(14) Uani 1 1 d . . . . .
H23 H 0.4989 0.5190 0.6634 0.101 Uiso 1 1 calc R . . . .
C24 C 0.5482(2) 0.6318(5) 0.6762(2) 0.0873(16) Uani 1 1 d . . . . .
H24 H 0.5305 0.6895 0.6570 0.105 Uiso 1 1 calc R . . . .
C25 C 0.59283(18) 0.6493(4) 0.7001(2) 0.0742(13) Uani 1 1 d . . . . .
H25 H 0.6053 0.7189 0.6977 0.089 Uiso 1 1 calc R . . . .
C26 C 0.61952(14) 0.5634(3) 0.72796(18) 0.0567(9) Uani 1 1 d . . . . .
H26 H 0.6502 0.5750 0.7428 0.068 Uiso 1 1 calc R . . . .
C31 C 0.59797(11) 0.2427(3) 0.79026(17) 0.0458(8) Uani 1 1 d . . . . .
C32 C 0.57675(14) 0.2670(4) 0.8476(2) 0.0671(11) Uani 1 1 d . . . . .
H32 H 0.5822 0.3334 0.8704 0.081 Uiso 1 1 calc R . . . .
C33 C 0.54734(17) 0.1907(6) 0.8701(3) 0.0935(17) Uani 1 1 d . . . . .
H33 H 0.5330 0.2060 0.9085 0.112 Uiso 1 1 calc R . . . .
C34 C 0.53915(17) 0.0937(5) 0.8367(3) 0.0959(18) Uani 1 1 d . . . . .
H34 H 0.5193 0.0433 0.8525 0.115 Uiso 1 1 calc R . . . .
C35 C 0.55982(16) 0.0696(4) 0.7802(3) 0.0832(14) Uani 1 1 d . . . . .
H35 H 0.5540 0.0031 0.7577 0.100 Uiso 1 1 calc R . . . .
C36 C 0.58946(12) 0.1446(3) 0.7564(2) 0.0572(9) Uani 1 1 d . . . . .
H36 H 0.6035 0.1288 0.7178 0.069 Uiso 1 1 calc R . . . .
C41 C 0.67413(11) 0.3815(3) 0.83791(15) 0.0428(7) Uani 1 1 d . . . . .
C42 C 0.67064(13) 0.4814(3) 0.87118(17) 0.0543(9) Uani 1 1 d . . . . .
H42 H 0.6475 0.5301 0.8556 0.065 Uiso 1 1 calc R . . . .
C43 C 0.70144(16) 0.5085(4) 0.92715(19) 0.0676(11) Uani 1 1 d . . . . .
H43 H 0.6993 0.5757 0.9488 0.081 Uiso 1 1 calc R . . . .
C44 C 0.73537(16) 0.4357(4) 0.9508(2) 0.0768(13) Uani 1 1 d . . . . .
H44 H 0.7562 0.4537 0.9884 0.092 Uiso 1 1 calc R . . . .
C45 C 0.73823(13) 0.3368(4) 0.91879(18) 0.0630(10) Uani 1 1 d . . . . .
H45 H 0.7613 0.2883 0.9353 0.076 Uiso 1 1 calc R . . . .
C46 C 0.70791(11) 0.3066(3) 0.86259(15) 0.0463(8) Uani 1 1 d . . . . .
C47 C 0.71113(12) 0.1937(3) 0.83301(16) 0.0485(8) Uani 1 1 d . . . . .
H47A H 0.7334 0.1518 0.8626 0.058 Uiso 1 1 calc R . . . .
H47B H 0.6819 0.1575 0.8327 0.058 Uiso 1 1 calc R . . . .
C48 C 0.77002(12) 0.2414(3) 0.76337(19) 0.0560(9) Uani 1 1 d . . . . .
H48A H 0.7802 0.2328 0.7193 0.084 Uiso 1 1 calc GR . . . .
H48B H 0.7909 0.2053 0.7974 0.084 Uiso 1 1 calc GR . . . .
H48C H 0.7686 0.3180 0.7742 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.72581(14) 0.0755(3) 0.7413(2) 0.0629(10) Uani 1 1 d . . . . .
H49A H 0.6964 0.0426 0.7423 0.094 Uiso 1 1 calc GR . . . .
H49B H 0.7479 0.0371 0.7723 0.094 Uiso 1 1 calc GR . . . .
H49C H 0.7341 0.0712 0.6958 0.094 Uiso 1 1 calc GR . . . .
C51 C 0.39925(18) 0.0472(4) 0.4491(3) 0.0914(15) Uani 1 1 d . . . . .
H51A H 0.3913 0.0919 0.4866 0.110 Uiso 1 1 calc R . . . .
H51B H 0.3987 -0.0289 0.4633 0.110 Uiso 1 1 calc R . . . .
Cl52 Cl 0.35925(7) 0.06605(17) 0.37943(11) 0.1491(8) Uani 1 1 d . . . . .
Cl53 Cl 0.45257(6) 0.0798(2) 0.43345(13) 0.1592(8) Uani 1 1 d . . . . .
S1 S 0.82405(4) 0.39461(11) 0.57048(5) 0.0698(3) Uani 1 1 d . . . . .
O2 O 0.78313(14) 0.3743(5) 0.5975(2) 0.1411(18) Uani 1 1 d . . . . .
O3 O 0.82959(13) 0.3416(3) 0.50810(16) 0.1041(12) Uani 1 1 d . . . . .
O4 O 0.83627(13) 0.5094(3) 0.57284(19) 0.0981(11) Uani 1 1 d . . . . .
C5 C 0.8674(2) 0.3335(5) 0.6290(3) 0.1024(19) Uani 1 1 d . . . . .
F6 F 0.90791(13) 0.3559(4) 0.6137(2) 0.1469(16) Uani 1 1 d . . . . .
F7 F 0.8614(2) 0.2283(3) 0.6310(3) 0.225(3) Uani 1 1 d . . . . .
F8 F 0.86530(16) 0.3745(4) 0.69223(17) 0.1579(17) 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
C11 C16 1.377(5) . ?
C11 C12 1.377(4) . ?
C11 Pd1 2.008(3) . ?
C16 C15 1.379(5) . ?
C16 F16 1.351(4) . ?
C12 C13 1.381(5) . ?
C12 F12 1.347(4) . ?
C14 C13 1.371(6) . ?
C14 C15 1.377(5) . ?
C14 F14 1.347(4) . ?
C13 Cl13 1.716(4) . ?
C15 Cl15 1.717(4) . ?
N1 Pd1 2.162(3) . ?
N1 C47 1.490(4) . ?
N1 C48 1.483(4) . ?
N1 C49 1.484(4) . ?
O1 H1A 0.71(5) . ?
O1 H1B 0.73(8) . ?
O1 Pd1 2.133(3) . ?
P1 Pd1 2.2156(8) . ?
P1 C21 1.815(3) . ?
P1 C31 1.810(3) . ?
P1 C41 1.825(3) . ?
C21 C22 1.386(5) . ?
C21 C26 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9300 . ?
C31 C32 1.390(5) . ?
C31 C36 1.378(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9300 . ?
C41 C42 1.393(5) . ?
C41 C46 1.397(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(5) . ?
C46 C47 1.503(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 Cl52 1.714(6) . ?
C51 Cl53 1.693(5) . ?
S1 O2 1.404(4) . ?
S1 O3 1.416(3) . ?
S1 O4 1.445(4) . ?
S1 C5 1.779(6) . ?
C5 F6 1.303(7) . ?
C5 F7 1.296(6) . ?
C5 F8 1.350(7) . ?

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
C16 C11 Pd1 121.7(2) . . ?
C12 C11 C16 114.9(3) . . ?
C12 C11 Pd1 123.4(2) . . ?
C11 C16 C15 124.5(3) . . ?
F16 C16 C11 118.7(3) . . ?
F16 C16 C15 116.8(3) . . ?
C11 C12 C13 123.8(3) . . ?
F12 C12 C11 118.9(3) . . ?
F12 C12 C13 117.3(3) . . ?
C13 C14 C15 121.7(3) . . ?
F14 C14 C13 119.3(4) . . ?
F14 C14 C15 118.9(4) . . ?
C12 C13 Cl13 121.2(3) . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 Cl13 121.0(3) . . ?
C16 C15 Cl15 121.8(3) . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 Cl15 121.0(3) . . ?
C47 N1 Pd1 116.0(2) . . ?
C48 N1 Pd1 107.4(2) . . ?
C48 N1 C47 108.9(3) . . ?
C48 N1 C49 109.3(3) . . ?
C49 N1 Pd1 108.0(2) . . ?
C49 N1 C47 107.1(3) . . ?
H1A O1 H1B 107(7) . . ?
Pd1 O1 H1A 112(4) . . ?
Pd1 O1 H1B 108(6) . . ?
C21 P1 Pd1 115.96(10) . . ?
C21 P1 C41 108.52(16) . . ?
C31 P1 Pd1 113.73(12) . . ?
C31 P1 C21 105.22(16) . . ?
C31 P1 C41 104.95(15) . . ?
C41 P1 Pd1 107.83(11) . . ?
C11 Pd1 N1 177.31(11) . . ?
C11 Pd1 O1 89.36(12) . . ?
C11 Pd1 P1 89.25(9) . . ?
N1 Pd1 P1 93.31(7) . . ?
O1 Pd1 N1 88.07(11) . . ?
O1 Pd1 P1 178.35(9) . . ?
C22 C21 P1 119.2(3) . . ?
C22 C21 C26 119.0(3) . . ?
C26 C21 P1 121.1(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 118.4(3) . . ?
C36 C31 P1 121.3(3) . . ?
C36 C31 C32 120.3(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.6(4) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C41 P1 122.7(3) . . ?
C42 C41 C46 120.0(3) . . ?
C46 C41 P1 117.3(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.1(4) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C47 122.8(3) . . ?
C45 C46 C41 118.0(4) . . ?
C45 C46 C47 119.2(3) . . ?
N1 C47 C46 114.2(3) . . ?
N1 C47 H47A 108.7 . . ?
N1 C47 H47B 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H51A C51 H51B 107.8 . . ?
Cl52 C51 H51A 109.0 . . ?
Cl52 C51 H51B 109.0 . . ?
Cl53 C51 H51A 109.0 . . ?
Cl53 C51 H51B 109.0 . . ?
Cl53 C51 Cl52 113.0(3) . . ?
O2 S1 O3 116.5(3) . . ?
O2 S1 O4 112.5(3) . . ?
O2 S1 C5 105.5(3) . . ?
O3 S1 O4 114.5(2) . . ?
O3 S1 C5 102.7(3) . . ?
O4 S1 C5 103.2(2) . . ?
F6 C5 S1 111.9(4) . . ?
F6 C5 F8 106.5(5) . . ?
F7 C5 S1 110.2(4) . . ?
F7 C5 F6 110.3(7) . . ?
F7 C5 F8 108.5(6) . . ?
F8 C5 S1 109.4(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 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.899
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1999844'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_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         'C40 H28 Cl3 F3 Fe P2 Pd'
_chemical_formula_sum            'C40 H28 Cl3 F3 Fe P2 Pd'
_chemical_formula_weight         896.16
_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'
Fe Fe 0.3463 0.8444 '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                   13.2042(4)
_cell_length_b                   19.5582(5)
_cell_length_c                   14.3252(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.932(3)
_cell_angle_gamma                90
_cell_volume                     3605.66(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3930
_cell_measurement_theta_min      3.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0443
-1 0 1 0.0443
0 -5 -2 0.0779
0 5 2 0.0779
0 -1 1 0.0596
0 1 -1 0.0596
1 -3 -5 0.0472
-1 3 5 0.0472

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19703
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.549
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  58.00   1.00   45.42    --  -10.64  19.00 -60.00   89
  2  ω     16.00  43.00   1.00   45.42    --  -10.64  19.00  90.00   27
  3  ω    -46.00   8.00   1.00   45.42    --  -10.64  19.00  90.00   54
  4  ω     58.00  99.00   1.00   45.42    --   12.20-178.00 120.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                5929
_reflns_number_total             8618
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.603
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+1.6378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1054
_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:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
 C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70)
;
_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 0.42758(8) 0.69428(5) 0.28958(7) 0.0463(2) Uani 1 1 d . . . . .
Fe1 Fe 0.07779(4) 0.47466(3) 0.20968(4) 0.03700(14) Uani 1 1 d . . . . .
P1 P 0.29867(7) 0.55982(5) 0.20452(6) 0.0323(2) Uani 1 1 d . . . . .
Pd1 Pd 0.29865(2) 0.62956(2) 0.33808(2) 0.03104(9) Uani 1 1 d . . . . .
P2 P 0.18020(7) 0.57403(5) 0.40331(6) 0.0309(2) Uani 1 1 d . . . . .
C11 C 0.3020(3) 0.70255(18) 0.4393(2) 0.0350(8) Uani 1 1 d . . . . .
C12 C 0.3697(3) 0.70475(19) 0.5268(3) 0.0397(9) Uani 1 1 d . . . . .
F12 F 0.43966(18) 0.65403(13) 0.55057(17) 0.0579(6) Uani 1 1 d . . . . .
C13 C 0.3677(3) 0.7536(2) 0.5952(3) 0.0434(9) Uani 1 1 d . . . . .
Cl13 Cl 0.45030(11) 0.74993(7) 0.70656(8) 0.0771(4) Uani 1 1 d . . . . .
C14 C 0.2940(3) 0.8051(2) 0.5737(3) 0.0466(10) Uani 1 1 d . . . . .
F14 F 0.2888(2) 0.85238(13) 0.64000(18) 0.0724(8) Uani 1 1 d . . . . .
C15 C 0.2259(3) 0.80750(19) 0.4855(3) 0.0421(9) Uani 1 1 d . . . . .
Cl15 Cl 0.13547(10) 0.87166(6) 0.45715(9) 0.0681(3) Uani 1 1 d . . . . .
C16 C 0.2335(3) 0.75687(19) 0.4212(2) 0.0388(9) Uani 1 1 d . . . . .
F16 F 0.16496(18) 0.75895(12) 0.33522(15) 0.0559(6) Uani 1 1 d . . . . .
C21 C 0.1166(3) 0.62596(17) 0.4795(2) 0.0334(8) Uani 1 1 d . . . . .
C22 C 0.1642(3) 0.6380(2) 0.5746(3) 0.0452(10) Uani 1 1 d . . . . .
H22 H 0.2265 0.6163 0.6016 0.054 Uiso 1 1 calc R . . . .
C23 C 0.1200(4) 0.6821(2) 0.6297(3) 0.0610(13) Uani 1 1 d . . . . .
H23 H 0.1531 0.6907 0.6931 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0275(4) 0.7131(2) 0.5908(4) 0.0708(15) Uani 1 1 d . . . . .
H24 H -0.0024 0.7425 0.6280 0.085 Uiso 1 1 calc R . . . .
C25 C -0.0213(4) 0.7014(2) 0.4981(4) 0.0655(13) Uani 1 1 d . . . . .
H25 H -0.0846 0.7225 0.4725 0.079 Uiso 1 1 calc R . . . .
C26 C 0.0229(3) 0.6583(2) 0.4420(3) 0.0483(10) Uani 1 1 d . . . . .
H26 H -0.0105 0.6508 0.3784 0.058 Uiso 1 1 calc R . . . .
C31 C 0.2404(3) 0.50518(19) 0.4810(2) 0.0359(8) Uani 1 1 d . . . . .
C32 C 0.1875(3) 0.4730(2) 0.5425(3) 0.0444(9) Uani 1 1 d . . . . .
H32 H 0.1208 0.4871 0.5446 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2343(4) 0.4199(2) 0.6008(3) 0.0562(12) Uani 1 1 d . . . . .
H33 H 0.1989 0.3985 0.6420 0.067 Uiso 1 1 calc R . . . .
C34 C 0.3325(4) 0.3993(2) 0.5977(3) 0.0592(12) Uani 1 1 d . . . . .
H34 H 0.3632 0.3632 0.6362 0.071 Uiso 1 1 calc R . . . .
C35 C 0.3860(4) 0.4310(2) 0.5388(3) 0.0591(12) Uani 1 1 d . . . . .
H35 H 0.4530 0.4170 0.5377 0.071 Uiso 1 1 calc R . . . .
C36 C 0.3399(3) 0.4841(2) 0.4807(3) 0.0479(10) Uani 1 1 d . . . . .
H36 H 0.3767 0.5059 0.4410 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2552(3) 0.61344(19) 0.0990(3) 0.0380(8) Uani 1 1 d . . . . .
C42 C 0.2771(3) 0.5983(2) 0.0106(3) 0.0499(10) Uani 1 1 d . . . . .
H42 H 0.3153 0.5594 0.0036 0.060 Uiso 1 1 calc R . . . .
C43 C 0.2424(4) 0.6409(3) -0.0667(3) 0.0677(14) Uani 1 1 d . . . . .
H43 H 0.2600 0.6315 -0.1247 0.081 Uiso 1 1 calc R . . . .
C44 C 0.1821(4) 0.6971(3) -0.0592(3) 0.0724(15) Uani 1 1 d . . . . .
H44 H 0.1570 0.7247 -0.1121 0.087 Uiso 1 1 calc R . . . .
C45 C 0.1595(4) 0.7118(3) 0.0271(3) 0.0685(14) Uani 1 1 d . . . . .
H45 H 0.1187 0.7496 0.0328 0.082 Uiso 1 1 calc R . . . .
C46 C 0.1968(3) 0.6710(2) 0.1062(3) 0.0499(10) Uani 1 1 d . . . . .
H46 H 0.1824 0.6824 0.1649 0.060 Uiso 1 1 calc R . . . .
C51 C 0.4281(3) 0.52838(18) 0.2013(2) 0.0344(8) Uani 1 1 d . . . . .
C52 C 0.4637(3) 0.4681(2) 0.2486(3) 0.0474(10) Uani 1 1 d . . . . .
H52 H 0.4193 0.4428 0.2773 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5630(3) 0.4448(2) 0.2540(3) 0.0575(12) Uani 1 1 d . . . . .
H53 H 0.5850 0.4042 0.2858 0.069 Uiso 1 1 calc R . . . .
C54 C 0.6291(4) 0.4812(3) 0.2128(3) 0.0638(13) Uani 1 1 d . . . . .
H54 H 0.6964 0.4656 0.2166 0.077 Uiso 1 1 calc R . . . .
C55 C 0.5967(3) 0.5401(3) 0.1661(3) 0.0673(14) Uani 1 1 d . . . . .
H55 H 0.6421 0.5645 0.1375 0.081 Uiso 1 1 calc R . . . .
C56 C 0.4960(3) 0.5650(2) 0.1601(3) 0.0534(11) Uani 1 1 d . . . . .
H56 H 0.4751 0.6059 0.1285 0.064 Uiso 1 1 calc R . . . .
C61 C 0.2171(3) 0.48434(18) 0.1756(3) 0.0361(8) Uani 1 1 d . . . . .
C62 C 0.1380(3) 0.4751(2) 0.0903(3) 0.0476(10) Uani 1 1 d . . . . .
H62 H 0.1217 0.5054 0.0391 0.057 Uiso 1 1 calc R . . . .
C63 C 0.0893(3) 0.4119(2) 0.0974(3) 0.0573(12) Uani 1 1 d . . . . .
H63 H 0.0347 0.3936 0.0517 0.069 Uiso 1 1 calc R . . . .
C64 C 0.1368(4) 0.3811(2) 0.1848(4) 0.0596(13) Uani 1 1 d . . . . .
H64 H 0.1196 0.3388 0.2066 0.071 Uiso 1 1 calc R . . . .
C65 C 0.2156(3) 0.42579(19) 0.2340(3) 0.0464(10) Uani 1 1 d . . . . .
H65 H 0.2588 0.4181 0.2939 0.056 Uiso 1 1 calc R . . . .
C66 C 0.0713(3) 0.53649(18) 0.3208(2) 0.0329(8) Uani 1 1 d . . . . .
C67 C 0.0200(3) 0.4735(2) 0.3301(3) 0.0420(9) Uani 1 1 d . . . . .
H67 H 0.0375 0.4431 0.3811 0.050 Uiso 1 1 calc R . . . .
C68 C -0.0619(3) 0.4652(2) 0.2485(3) 0.0502(11) Uani 1 1 d . . . . .
H68 H -0.1071 0.4282 0.2362 0.060 Uiso 1 1 calc R . . . .
C69 C -0.0631(3) 0.5220(2) 0.1898(3) 0.0504(11) Uani 1 1 d . . . . .
H69 H -0.1101 0.5295 0.1319 0.060 Uiso 1 1 calc R . . . .
C70 C 0.0187(3) 0.5667(2) 0.2324(3) 0.0418(9) Uani 1 1 d . . . . .
H70 H 0.0352 0.6080 0.2074 0.050 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 Pd1 2.3480(9) . ?
Fe1 C61 2.014(3) . ?
Fe1 C62 2.041(4) . ?
Fe1 C63 2.056(4) . ?
Fe1 C64 2.051(4) . ?
Fe1 C65 2.016(4) . ?
Fe1 C66 2.016(3) . ?
Fe1 C67 2.036(4) . ?
Fe1 C68 2.051(4) . ?
Fe1 C69 2.041(4) . ?
Fe1 C70 2.016(4) . ?
P1 Pd1 2.3497(9) . ?
P1 C41 1.823(4) . ?
P1 C51 1.826(4) . ?
P1 C61 1.820(4) . ?
Pd1 P2 2.2699(9) . ?
Pd1 C11 2.029(3) . ?
P2 C21 1.827(3) . ?
P2 C31 1.813(4) . ?
P2 C66 1.801(4) . ?
C11 C12 1.368(5) . ?
C11 C16 1.382(5) . ?
C12 F12 1.346(4) . ?
C12 C13 1.373(5) . ?
C13 Cl13 1.721(4) . ?
C13 C14 1.386(6) . ?
C14 F14 1.339(4) . ?
C14 C15 1.377(5) . ?
C15 Cl15 1.717(4) . ?
C15 C16 1.371(5) . ?
C16 F16 1.357(4) . ?
C21 C22 1.387(5) . ?
C21 C26 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9300 . ?
C31 C32 1.392(5) . ?
C31 C36 1.377(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9300 . ?
C41 C42 1.393(5) . ?
C41 C46 1.382(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.365(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(6) . ?
C46 H46 0.9300 . ?
C51 C52 1.389(5) . ?
C51 C56 1.380(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.358(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.353(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.400(6) . ?
C56 H56 0.9300 . ?
C61 C62 1.431(5) . ?
C61 C65 1.420(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.406(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.405(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.420(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.426(5) . ?
C66 C70 1.428(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.413(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.392(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.417(6) . ?
C70 H70 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
C61 Fe1 C62 41.31(14) . . ?
C61 Fe1 C63 68.60(15) . . ?
C61 Fe1 C64 68.83(16) . . ?
C61 Fe1 C65 41.27(15) . . ?
C61 Fe1 C66 109.71(14) . . ?
C61 Fe1 C67 137.88(15) . . ?
C61 Fe1 C68 178.32(15) . . ?
C61 Fe1 C69 140.99(17) . . ?
C61 Fe1 C70 111.25(16) . . ?
C62 Fe1 C63 40.15(16) . . ?
C62 Fe1 C64 67.88(18) . . ?
C62 Fe1 C68 140.38(16) . . ?
C64 Fe1 C63 40.00(18) . . ?
C65 Fe1 C62 68.93(17) . . ?
C65 Fe1 C63 68.27(18) . . ?
C65 Fe1 C64 40.85(16) . . ?
C65 Fe1 C67 110.10(17) . . ?
C65 Fe1 C68 137.95(17) . . ?
C65 Fe1 C69 177.62(17) . . ?
C65 Fe1 C70 139.66(16) . . ?
C66 Fe1 C62 138.82(15) . . ?
C66 Fe1 C63 178.24(16) . . ?
C66 Fe1 C64 139.23(19) . . ?
C66 Fe1 C65 110.16(16) . . ?
C66 Fe1 C67 41.22(14) . . ?
C66 Fe1 C68 68.92(15) . . ?
C66 Fe1 C69 68.84(15) . . ?
C66 Fe1 C70 41.47(14) . . ?
C67 Fe1 C62 179.03(17) . . ?
C67 Fe1 C63 139.77(17) . . ?
C67 Fe1 C64 111.48(19) . . ?
C67 Fe1 C68 40.44(15) . . ?
C67 Fe1 C69 67.67(16) . . ?
C68 Fe1 C63 112.76(17) . . ?
C68 Fe1 C64 111.48(18) . . ?
C69 Fe1 C62 113.30(17) . . ?
C69 Fe1 C63 112.76(18) . . ?
C69 Fe1 C64 138.66(18) . . ?
C69 Fe1 C68 39.77(17) . . ?
C70 Fe1 C62 111.67(17) . . ?
C70 Fe1 C63 139.31(19) . . ?
C70 Fe1 C64 179.28(19) . . ?
C70 Fe1 C67 68.97(16) . . ?
C70 Fe1 C68 68.46(17) . . ?
C70 Fe1 C69 40.87(16) . . ?
C41 P1 Pd1 106.48(12) . . ?
C41 P1 C51 107.19(17) . . ?
C51 P1 Pd1 112.73(11) . . ?
C61 P1 Pd1 123.25(11) . . ?
C61 P1 C41 102.57(17) . . ?
C61 P1 C51 103.34(16) . . ?
Cl1 Pd1 P1 86.55(3) . . ?
P2 Pd1 Cl1 172.64(3) . . ?
P2 Pd1 P1 100.55(3) . . ?
C11 Pd1 Cl1 86.04(10) . . ?
C11 Pd1 P1 170.66(10) . . ?
C11 Pd1 P2 87.08(10) . . ?
C21 P2 Pd1 115.53(11) . . ?
C31 P2 Pd1 111.09(12) . . ?
C31 P2 C21 104.11(16) . . ?
C66 P2 Pd1 116.57(12) . . ?
C66 P2 C21 102.26(16) . . ?
C66 P2 C31 106.04(17) . . ?
C12 C11 Pd1 125.6(3) . . ?
C12 C11 C16 114.5(3) . . ?
C16 C11 Pd1 119.9(3) . . ?
C11 C12 C13 124.2(4) . . ?
F12 C12 C11 118.6(3) . . ?
F12 C12 C13 117.1(3) . . ?
C12 C13 Cl13 121.5(3) . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 Cl13 120.3(3) . . ?
F14 C14 C13 119.3(4) . . ?
F14 C14 C15 120.0(4) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 Cl15 121.3(3) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 Cl15 121.3(3) . . ?
C15 C16 C11 124.9(3) . . ?
F16 C16 C11 118.0(3) . . ?
F16 C16 C15 117.0(3) . . ?
C22 C21 P2 120.9(3) . . ?
C26 C21 P2 120.8(3) . . ?
C26 C21 C22 118.2(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C32 C31 P2 120.7(3) . . ?
C36 C31 P2 120.6(3) . . ?
C36 C31 C32 118.7(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.9(4) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 P1 122.7(3) . . ?
C46 C41 P1 118.9(3) . . ?
C46 C41 C42 118.3(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(5) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 120.7(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 P1 119.4(3) . . ?
C56 C51 P1 122.5(3) . . ?
C56 C51 C52 117.9(4) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(4) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 119.5(4) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
P1 C61 Fe1 123.17(18) . . ?
C62 C61 Fe1 70.3(2) . . ?
C62 C61 P1 125.4(3) . . ?
C65 C61 Fe1 69.4(2) . . ?
C65 C61 P1 127.3(3) . . ?
C65 C61 C62 107.3(3) . . ?
Fe1 C62 H62 126.7 . . ?
C61 C62 Fe1 68.3(2) . . ?
C61 C62 H62 126.0 . . ?
C63 C62 Fe1 70.5(2) . . ?
C63 C62 C61 107.9(4) . . ?
C63 C62 H62 126.0 . . ?
Fe1 C63 H63 126.8 . . ?
C62 C63 Fe1 69.4(2) . . ?
C62 C63 H63 125.6 . . ?
C64 C63 Fe1 69.8(2) . . ?
C64 C63 C62 108.8(4) . . ?
C64 C63 H63 125.6 . . ?
Fe1 C64 H64 127.2 . . ?
C63 C64 Fe1 70.2(2) . . ?
C63 C64 H64 126.0 . . ?
C63 C64 C65 108.0(4) . . ?
C65 C64 Fe1 68.2(2) . . ?
C65 C64 H64 126.0 . . ?
Fe1 C65 H65 125.4 . . ?
C61 C65 Fe1 69.3(2) . . ?
C61 C65 H65 126.0 . . ?
C64 C65 Fe1 70.9(2) . . ?
C64 C65 C61 108.0(4) . . ?
C64 C65 H65 126.0 . . ?
P2 C66 Fe1 126.44(18) . . ?
C67 C66 Fe1 70.2(2) . . ?
C67 C66 P2 128.1(3) . . ?
C67 C66 C70 107.0(3) . . ?
C70 C66 Fe1 69.3(2) . . ?
C70 C66 P2 124.9(3) . . ?
Fe1 C67 H67 126.7 . . ?
C66 C67 Fe1 68.6(2) . . ?
C66 C67 H67 125.9 . . ?
C68 C67 Fe1 70.3(2) . . ?
C68 C67 C66 108.3(4) . . ?
C68 C67 H67 125.9 . . ?
Fe1 C68 H68 126.7 . . ?
C67 C68 Fe1 69.2(2) . . ?
C67 C68 H68 126.0 . . ?
C69 C68 Fe1 69.7(2) . . ?
C69 C68 C67 108.1(4) . . ?
C69 C68 H68 126.0 . . ?
Fe1 C69 H69 127.0 . . ?
C68 C69 Fe1 70.5(2) . . ?
C68 C69 H69 125.4 . . ?
C68 C69 C70 109.1(4) . . ?
C70 C69 Fe1 68.7(2) . . ?
C70 C69 H69 125.4 . . ?
Fe1 C70 H70 125.6 . . ?
C66 C70 Fe1 69.2(2) . . ?
C66 C70 H70 126.3 . . ?
C69 C70 Fe1 70.5(2) . . ?
C69 C70 C66 107.4(4) . . ?
C69 C70 H70 126.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1999842'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_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 H22 Cl2 F3 I N P Pd, C4 H8 O'
_chemical_formula_sum            'C31 H30 Cl2 F3 I N O P Pd'
_chemical_formula_weight         824.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 Cl2 F3 I N P 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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9025(7)
_cell_length_b                   13.2759(7)
_cell_length_c                   13.4660(6)
_cell_angle_alpha                118.557(5)
_cell_angle_beta                 100.420(5)
_cell_angle_gamma                96.292(5)
_cell_volume                     1639.79(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3620
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87709
_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    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  30.00   1.00    4.18    --  -10.80 -99.00-120.00   38
  2  ω      3.00  53.00   1.00    4.18    --   12.36 -99.00-150.00   50
  3  ω    -12.00  87.00   1.00    4.18    --   12.36  37.00 120.00   99
  4  ω      3.00  29.00   1.00    4.18    --   12.36 -37.00-150.00   26
  5  ω    -67.00  32.00   1.00    4.18    --   12.36 -19.00 -60.00   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      -0.0526826000
_diffrn_orient_matrix_UB_12      0.0240641000
_diffrn_orient_matrix_UB_13      -0.0099260000
_diffrn_orient_matrix_UB_21      -0.0339976000
_diffrn_orient_matrix_UB_22      -0.0563660000
_diffrn_orient_matrix_UB_23      -0.0476359000
_diffrn_orient_matrix_UB_31      -0.0261165000
_diffrn_orient_matrix_UB_32      -0.0120311000
_diffrn_orient_matrix_UB_33      0.0387945000
_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                5089
_reflns_number_total             7736
_reflns_odcompleteness_completeness 99.79
_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         0.815
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.041
_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)+(0.0561P)²+0.9041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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
I1 I 0.53838(4) 0.36398(4) 0.10118(3) 0.07018(16) Uani 1 1 d . . . . .
N1 N 0.2171(4) 0.4030(4) 0.0723(3) 0.0542(11) Uani 1 1 d . . . . .
P1 P 0.29756(13) 0.65169(11) 0.31050(10) 0.0436(3) Uani 1 1 d . . . . .
Pd1 Pd 0.39848(4) 0.51643(3) 0.20164(3) 0.04314(13) Uani 1 1 d . . . . .
C11 C 0.5654(5) 0.6220(4) 0.3194(4) 0.0434(11) Uani 1 1 d . . . . .
C12 C 0.6183(5) 0.6057(4) 0.4105(4) 0.0465(12) Uani 1 1 d . . . . .
F12 F 0.5571(3) 0.5155(3) 0.4171(3) 0.0644(9) Uani 1 1 d . . . . .
C13 C 0.7278(6) 0.6765(5) 0.4962(4) 0.0534(13) Uani 1 1 d . . . . .
Cl13 Cl 0.78363(18) 0.65356(18) 0.61085(13) 0.0858(5) Uani 1 1 d . . . . .
C14 C 0.7927(6) 0.7668(5) 0.4896(4) 0.0610(15) Uani 1 1 d . . . . .
F14 F 0.9026(4) 0.8360(3) 0.5713(3) 0.0890(12) Uani 1 1 d . . . . .
C15 C 0.7467(6) 0.7859(5) 0.4001(5) 0.0584(14) Uani 1 1 d . . . . .
Cl15 Cl 0.8291(2) 0.90029(17) 0.39269(18) 0.0961(6) Uani 1 1 d . . . . .
C16 C 0.6347(5) 0.7136(5) 0.3177(4) 0.0481(12) Uani 1 1 d . . . . .
F16 F 0.5896(3) 0.7369(3) 0.2321(3) 0.0702(9) Uani 1 1 d . . . . .
C21 C 0.3810(5) 0.7475(4) 0.4654(4) 0.0471(12) Uani 1 1 d . . . . .
C22 C 0.4041(5) 0.6964(5) 0.5346(4) 0.0549(13) Uani 1 1 d . . . . .
H22 H 0.3694 0.6170 0.5037 0.066 Uiso 1 1 calc R . . . .
C23 C 0.4787(6) 0.7645(6) 0.6494(5) 0.0661(16) Uani 1 1 d . . . . .
H23 H 0.4946 0.7306 0.6955 0.079 Uiso 1 1 calc R . . . .
C24 C 0.5288(7) 0.8810(6) 0.6949(5) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.5784 0.9263 0.7723 0.101 Uiso 1 1 calc R . . . .
C25 C 0.5067(8) 0.9323(6) 0.6271(5) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.5424 1.0115 0.6582 0.121 Uiso 1 1 calc R . . . .
C26 C 0.4308(7) 0.8648(5) 0.5124(5) 0.078(2) Uani 1 1 d . . . . .
H26 H 0.4137 0.8996 0.4672 0.094 Uiso 1 1 calc R . . . .
C31 C 0.2511(5) 0.7474(4) 0.2557(4) 0.0480(12) Uani 1 1 d . . . . .
C32 C 0.1656(6) 0.8157(5) 0.2986(5) 0.0641(16) Uani 1 1 d . . . . .
H32 H 0.1342 0.8157 0.3584 0.077 Uiso 1 1 calc R . . . .
C33 C 0.1271(7) 0.8835(6) 0.2532(6) 0.0732(18) Uani 1 1 d . . . . .
H33 H 0.0699 0.9297 0.2828 0.088 Uiso 1 1 calc R . . . .
C34 C 0.1718(7) 0.8840(5) 0.1649(5) 0.0684(17) Uani 1 1 d . . . . .
H34 H 0.1439 0.9295 0.1341 0.082 Uiso 1 1 calc R . . . .
C35 C 0.2575(6) 0.8179(5) 0.1217(5) 0.0613(16) Uani 1 1 d . . . . .
H35 H 0.2890 0.8199 0.0628 0.074 Uiso 1 1 calc R . . . .
C36 C 0.2979(5) 0.7473(5) 0.1659(4) 0.0521(13) Uani 1 1 d . . . . .
H36 H 0.3549 0.7011 0.1358 0.063 Uiso 1 1 calc R . . . .
C41 C 0.1446(5) 0.5793(5) 0.3069(4) 0.0506(12) Uani 1 1 d . . . . .
C42 C 0.1016(6) 0.6110(5) 0.4064(5) 0.0586(14) Uani 1 1 d . . . . .
H42 H 0.1539 0.6704 0.4790 0.070 Uiso 1 1 calc R . . . .
C43 C -0.0168(7) 0.5564(7) 0.3999(6) 0.0749(18) Uani 1 1 d . . . . .
H43 H -0.0438 0.5779 0.4675 0.090 Uiso 1 1 calc R . . . .
C44 C -0.0947(7) 0.4697(7) 0.2923(8) 0.090(2) Uani 1 1 d . . . . .
H44 H -0.1757 0.4332 0.2865 0.109 Uiso 1 1 calc R . . . .
C45 C -0.0522(6) 0.4372(6) 0.1934(7) 0.0792(19) Uani 1 1 d . . . . .
H45 H -0.1054 0.3775 0.1214 0.095 Uiso 1 1 calc R . . . .
C46 C 0.0653(5) 0.4891(5) 0.1964(5) 0.0566(14) Uani 1 1 d . . . . .
C47 C 0.1036(5) 0.4566(5) 0.0861(4) 0.0597(15) Uani 1 1 d . . . . .
H47A H 0.1208 0.5270 0.0809 0.072 Uiso 1 1 calc R . . . .
H47B H 0.0312 0.4018 0.0204 0.072 Uiso 1 1 calc R . . . .
C48 C 0.1894(7) 0.2934(5) 0.0751(6) 0.0707(17) Uani 1 1 d . . . . .
H48A H 0.2593 0.2550 0.0610 0.106 Uiso 1 1 calc GR . . . .
H48B H 0.1123 0.2422 0.0155 0.106 Uiso 1 1 calc GR . . . .
H48C H 0.1786 0.3116 0.1507 0.106 Uiso 1 1 calc GR . . . .
C49 C 0.2327(7) 0.3726(6) -0.0465(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.2479 0.4431 -0.0505 0.118 Uiso 1 1 calc GR . . . .
H49B H 0.1562 0.3192 -0.1056 0.118 Uiso 1 1 calc GR . . . .
H49C H 0.3040 0.3361 -0.0597 0.118 Uiso 1 1 calc GR . . . .
O51 O 0.2083(18) 0.9711(13) 0.9679(13) 0.271(6) Uiso 1 1 d . . . . .
C52 C 0.314(2) 0.9650(18) 0.9336(18) 0.263(9) Uiso 1 1 d . . . . .
H52A H 0.3279 0.8858 0.8997 0.315 Uiso 1 1 calc R . . . .
H52B H 0.3877 1.0192 0.9977 0.315 Uiso 1 1 calc R . . . .
C53 C 0.2843(19) 1.0002(16) 0.8435(16) 0.238(8) Uiso 1 1 d . . . . .
H53A H 0.2718 1.0799 0.8757 0.286 Uiso 1 1 calc R . . . .
H53B H 0.3469 0.9887 0.7985 0.286 Uiso 1 1 calc R . . . .
C54 C 0.166(2) 0.9120(19) 0.7796(19) 0.290(10) Uiso 1 1 d . . . . .
H54A H 0.1075 0.9380 0.7386 0.348 Uiso 1 1 calc R . . . .
H54B H 0.1831 0.8394 0.7218 0.348 Uiso 1 1 calc R . . . .
C55 C 0.110(2) 0.891(2) 0.858(2) 0.311(11) Uiso 1 1 d . . . . .
H55A H 0.1000 0.8097 0.8385 0.373 Uiso 1 1 calc R . . . .
H55B H 0.0278 0.9126 0.8594 0.373 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
I1 Pd1 2.6567(6) . ?
N1 Pd1 2.192(4) . ?
N1 C47 1.490(7) . ?
N1 C48 1.474(7) . ?
N1 C49 1.500(7) . ?
P1 Pd1 2.2547(14) . ?
P1 C21 1.822(5) . ?
P1 C31 1.822(5) . ?
P1 C41 1.812(5) . ?
Pd1 C11 2.015(5) . ?
C11 C12 1.383(6) . ?
C11 C16 1.372(7) . ?
C12 F12 1.355(5) . ?
C12 C13 1.364(7) . ?
C13 Cl13 1.731(5) . ?
C13 C14 1.373(8) . ?
C14 F14 1.344(6) . ?
C14 C15 1.367(8) . ?
C15 Cl15 1.733(5) . ?
C15 C16 1.371(7) . ?
C16 F16 1.354(5) . ?
C21 C22 1.396(7) . ?
C21 C26 1.367(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(8) . ?
C26 H26 0.9300 . ?
C31 C32 1.379(8) . ?
C31 C36 1.394(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(7) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(7) . ?
C41 C46 1.414(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.371(8) . ?
C46 C47 1.489(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O51 C52 1.31(2) . ?
O51 C55 1.47(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.49(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.44(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.43(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?

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
C47 N1 Pd1 115.5(3) . . ?
C47 N1 C49 106.8(4) . . ?
C48 N1 Pd1 109.7(3) . . ?
C48 N1 C47 108.4(5) . . ?
C48 N1 C49 108.6(5) . . ?
C49 N1 Pd1 107.6(3) . . ?
C21 P1 Pd1 116.10(18) . . ?
C21 P1 C31 106.6(2) . . ?
C31 P1 Pd1 115.07(17) . . ?
C41 P1 Pd1 110.01(18) . . ?
C41 P1 C21 105.6(2) . . ?
C41 P1 C31 102.2(2) . . ?
N1 Pd1 I1 94.56(13) . . ?
N1 Pd1 P1 91.68(13) . . ?
P1 Pd1 I1 172.14(4) . . ?
C11 Pd1 I1 85.60(14) . . ?
C11 Pd1 N1 179.17(17) . . ?
C11 Pd1 P1 88.24(15) . . ?
C12 C11 Pd1 120.6(4) . . ?
C16 C11 Pd1 124.6(4) . . ?
C16 C11 C12 114.8(4) . . ?
F12 C12 C11 118.5(4) . . ?
F12 C12 C13 117.5(4) . . ?
C13 C12 C11 123.9(5) . . ?
C12 C13 Cl13 120.9(4) . . ?
C12 C13 C14 118.3(5) . . ?
C14 C13 Cl13 120.7(4) . . ?
F14 C14 C13 119.5(5) . . ?
F14 C14 C15 120.0(5) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 Cl15 120.1(5) . . ?
C14 C15 C16 118.8(5) . . ?
C16 C15 Cl15 121.1(4) . . ?
C15 C16 C11 123.6(5) . . ?
F16 C16 C11 118.9(4) . . ?
F16 C16 C15 117.4(4) . . ?
C22 C21 P1 118.3(4) . . ?
C26 C21 P1 121.9(4) . . ?
C26 C21 C22 119.5(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.4(6) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 120.4(4) . . ?
C32 C31 C36 120.0(5) . . ?
C36 C31 P1 119.5(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 118.8(6) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C42 C41 P1 122.9(4) . . ?
C42 C41 C46 119.5(5) . . ?
C46 C41 P1 117.6(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.8(7) . . ?
C46 C45 H45 118.6 . . ?
C41 C46 C47 121.6(5) . . ?
C45 C46 C41 117.5(6) . . ?
C45 C46 C47 120.8(5) . . ?
N1 C47 H47A 108.2 . . ?
N1 C47 H47B 108.2 . . ?
C46 C47 N1 116.6(4) . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.3 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 O51 C55 102.3(17) . . ?
O51 C52 H52A 111.6 . . ?
O51 C52 H52B 111.6 . . ?
O51 C52 C53 101.1(18) . . ?
H52A C52 H52B 109.4 . . ?
C53 C52 H52A 111.6 . . ?
C53 C52 H52B 111.6 . . ?
C52 C53 H53A 113.1 . . ?
C52 C53 H53B 113.1 . . ?
H53A C53 H53B 110.5 . . ?
C54 C53 C52 93.0(15) . . ?
C54 C53 H53A 113.1 . . ?
C54 C53 H53B 113.1 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110(2) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
O51 C55 H55A 111.9 . . ?
O51 C55 H55B 111.9 . . ?
C54 C55 O51 99.1(19) . . ?
C54 C55 H55A 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?

_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_14a
_database_code_depnum_ccdc_archive 'CCDC 2012676'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_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         'C46 H56 P2 Pd Sn'
_chemical_formula_sum            'C46 H56 P2 Pd Sn'
_chemical_formula_weight         895.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H56 P2 Pd Sn'
_chemical_oxdiff_usercomment     orange
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'
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'
Sn Sn -0.6537 1.4246 '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                   10.3519(4)
_cell_length_b                   9.1916(4)
_cell_length_c                   46.0458(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.940(3)
_cell_angle_gamma                90
_cell_volume                     4370.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.7270
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_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    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 3 35 0.0361
12 -2 -38 0.0821
8 -11 3 0.0915
-7 11 -7 0.0500
-11 -4 -31 0.0558
11 4 31 0.0558
2 -6 -58 0.0590
1 -11 31 0.1115
-4 -4 -57 0.0447

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.0000 3.0001 35.0025 0.8101 0.5525 -0.0421
12.0000 -2.0001 -38.0027 -0.8167 -0.5580 -0.0475
8.0001 -11.0000 3.0006 -0.4895 -0.3159 0.8296
-7.0001 11.0000 -7.0009 0.4160 0.2701 -0.8509
-11.0001 -4.0000 -30.9972 -0.2775 0.9306 -0.0450
11.0001 4.0000 30.9972 0.2775 -0.9306 0.0450
1.9999 -6.0000 -58.0000 -0.9760 0.2570 -0.0038
1.0001 -10.9999 31.0025 0.0244 0.0051 0.9789
-4.0001 -4.0000 -56.9991 -0.7658 0.6002 -0.1797

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            30091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.694
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.50  63.00   0.75   72.50    --  -10.64  57.00 120.00  134
  2  ω    -78.00  18.00   0.75   72.50    --  -10.64 -57.00 -30.00  128
  3  ω     34.00  98.50   0.75   72.50    --   12.20-178.00 -30.00   86
;
_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      -0.0223149000
_diffrn_orient_matrix_UB_12      0.0317510000
_diffrn_orient_matrix_UB_13      0.0127738000
_diffrn_orient_matrix_UB_21      -0.0644468000
_diffrn_orient_matrix_UB_22      -0.0194173000
_diffrn_orient_matrix_UB_23      -0.0046444000
_diffrn_orient_matrix_UB_31      0.0080028000
_diffrn_orient_matrix_UB_32      -0.0675937000
_diffrn_orient_matrix_UB_33      0.0073344000
_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                6055
_reflns_number_total             10725
_reflns_odcompleteness_completeness 99.65
_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         0.823
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10725
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.106
_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)+(0.0241P)²+30.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1945
_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
 C73-C74
 1.55 with sigma of 0.02
 C92-C93
 1.55 with sigma of 0.02
 C91-C92
 1.55 with sigma of 0.02
 C93-C94
 1.55 with sigma of 0.02
 C74-C73
 1.55 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C84(H84A,H84B,H84C), C94(H94A,H94B,H94C)
;
_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
C1 C 0.4823(9) 0.1289(12) 0.6002(2) 0.064(3) Uani 1 1 d . . . . .
P1 P 0.1679(2) 0.1440(3) 0.60033(5) 0.0472(6) Uani 1 1 d . . . . .
Pd1 Pd 0.35937(6) 0.22497(8) 0.62618(2) 0.0486(2) Uani 1 1 d . . . . .
Sn1 Sn 0.58146(6) 0.31746(9) 0.64821(2) 0.0630(2) Uani 1 1 d . . . . .
C2 C 0.5485(9) 0.0903(12) 0.5810(2) 0.062(3) Uani 1 1 d . . . . .
P2 P 0.2270(2) 0.3542(3) 0.65390(5) 0.0480(6) Uani 1 1 d . . . . .
C3 C 0.6240(9) 0.0583(12) 0.5575(2) 0.062(3) Uani 1 1 d . . . . .
C4 C 0.7303(11) -0.0329(12) 0.5605(2) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.7548 -0.0732 0.5785 0.089 Uiso 1 1 calc R . . . .
C5 C 0.8011(11) -0.0648(14) 0.5367(3) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.8720 -0.1268 0.5390 0.099 Uiso 1 1 calc R . . . .
C6 C 0.7691(13) -0.0081(15) 0.5104(3) 0.091(4) Uani 1 1 d . . . . .
H6 H 0.8178 -0.0293 0.4947 0.109 Uiso 1 1 calc R . . . .
C7 C 0.6659(16) 0.0797(19) 0.5070(3) 0.124(6) Uani 1 1 d . . . . .
H7 H 0.6404 0.1155 0.4886 0.149 Uiso 1 1 calc R . . . .
C8 C 0.5977(13) 0.1174(15) 0.5303(3) 0.096(4) Uani 1 1 d . . . . .
H8 H 0.5312 0.1851 0.5276 0.115 Uiso 1 1 calc R . . . .
C21 C 0.1448(9) 0.2389(9) 0.56514(19) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.2455(10) 0.3111(11) 0.5540(2) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.3247 0.3173 0.5647 0.074 Uiso 1 1 calc R . . . .
C23 C 0.2305(12) 0.3749(12) 0.5268(3) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.2998 0.4234 0.5194 0.090 Uiso 1 1 calc R . . . .
C24 C 0.1156(14) 0.3674(13) 0.5109(3) 0.083(4) Uani 1 1 d . . . . .
H24 H 0.1067 0.4089 0.4925 0.100 Uiso 1 1 calc R . . . .
C25 C 0.0134(12) 0.2991(13) 0.5219(3) 0.083(3) Uani 1 1 d . . . . .
H25 H -0.0661 0.2965 0.5112 0.100 Uiso 1 1 calc R . . . .
C26 C 0.0264(10) 0.2344(11) 0.5487(2) 0.069(3) Uani 1 1 d . . . . .
H26 H -0.0439 0.1871 0.5560 0.083 Uiso 1 1 calc R . . . .
C31 C 0.1326(9) -0.0412(10) 0.5906(2) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.2066(12) -0.1108(11) 0.5707(2) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.2735 -0.0604 0.5628 0.086 Uiso 1 1 calc R . . . .
C33 C 0.1830(14) -0.2524(14) 0.5626(3) 0.090(4) Uani 1 1 d . . . . .
H33 H 0.2330 -0.2964 0.5491 0.108 Uiso 1 1 calc R . . . .
C34 C 0.0852(13) -0.3299(12) 0.5745(3) 0.082(4) Uani 1 1 d . . . . .
H34 H 0.0688 -0.4258 0.5690 0.099 Uiso 1 1 calc R . . . .
C35 C 0.0142(11) -0.2651(11) 0.5942(3) 0.077(3) Uani 1 1 d . . . . .
H35 H -0.0515 -0.3173 0.6023 0.092 Uiso 1 1 calc R . . . .
C36 C 0.0367(10) -0.1216(12) 0.6028(2) 0.070(3) Uani 1 1 d . . . . .
H36 H -0.0127 -0.0796 0.6167 0.084 Uiso 1 1 calc R . . . .
C41 C 0.2561(8) 0.5488(10) 0.6595(2) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.3238(10) 0.6218(12) 0.6401(2) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.3570 0.5707 0.6248 0.082 Uiso 1 1 calc R . . . .
C43 C 0.3450(12) 0.7680(14) 0.6421(3) 0.088(4) Uani 1 1 d . . . . .
H43 H 0.3904 0.8161 0.6283 0.105 Uiso 1 1 calc R . . . .
C44 C 0.2985(14) 0.8434(14) 0.6650(4) 0.101(5) Uani 1 1 d . . . . .
H44 H 0.3139 0.9427 0.6669 0.121 Uiso 1 1 calc R . . . .
C45 C 0.2289(16) 0.7717(16) 0.6850(3) 0.110(5) Uani 1 1 d . . . . .
H45 H 0.1945 0.8224 0.7002 0.132 Uiso 1 1 calc R . . . .
C46 C 0.2113(12) 0.6250(13) 0.6823(3) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.1678 0.5755 0.6963 0.099 Uiso 1 1 calc R . . . .
C51 C 0.1930(9) 0.2744(11) 0.68869(19) 0.055(2) Uani 1 1 d . . . . .
C52 C 0.0731(11) 0.2817(15) 0.7000(2) 0.084(4) Uani 1 1 d . . . . .
H52 H 0.0058 0.3319 0.6900 0.101 Uiso 1 1 calc R . . . .
C53 C 0.0537(14) 0.2156(18) 0.7257(3) 0.111(5) Uani 1 1 d . . . . .
H53 H -0.0268 0.2236 0.7333 0.133 Uiso 1 1 calc R . . . .
C54 C 0.1481(14) 0.1381(16) 0.7406(3) 0.097(4) Uani 1 1 d . . . . .
H54 H 0.1310 0.0909 0.7578 0.117 Uiso 1 1 calc R . . . .
C55 C 0.2679(13) 0.1300(15) 0.7303(3) 0.091(4) Uani 1 1 d . . . . .
H55 H 0.3341 0.0800 0.7407 0.110 Uiso 1 1 calc R . . . .
C56 C 0.2905(11) 0.1971(14) 0.7041(2) 0.079(3) Uani 1 1 d . . . . .
H56 H 0.3718 0.1902 0.6968 0.095 Uiso 1 1 calc R . . . .
C61 C 0.0685(8) 0.3593(10) 0.63311(19) 0.055(2) Uani 1 1 d . . . . .
H61A H 0.0022 0.3907 0.6456 0.066 Uiso 1 1 calc R . . . .
H61B H 0.0711 0.4281 0.6172 0.066 Uiso 1 1 calc R . . . .
C62 C 0.0359(8) 0.2078(11) 0.6211(2) 0.058(2) Uani 1 1 d . . . . .
H62A H -0.0437 0.2115 0.6087 0.070 Uiso 1 1 calc R . . . .
H62B H 0.0233 0.1414 0.6370 0.070 Uiso 1 1 calc R . . . .
C71 C 0.7184(10) 0.1437(14) 0.6567(3) 0.090(4) Uani 1 1 d . . . . .
H71A H 0.7548 0.1169 0.6386 0.109 Uiso 1 1 calc R . . . .
H71B H 0.7887 0.1789 0.6699 0.109 Uiso 1 1 calc R . . . .
C72 C 0.6632(15) 0.015(2) 0.6692(4) 0.157(8) Uani 1 1 d . . . . .
H72A H 0.5749 0.0030 0.6611 0.188 Uiso 1 1 calc R . . . .
H72B H 0.6607 0.0286 0.6901 0.188 Uiso 1 1 calc R . . . .
C73 C 0.749(2) -0.139(3) 0.6629(5) 0.187(9) Uiso 1 1 d D . . . .
H73A H 0.7027 -0.2249 0.6687 0.224 Uiso 1 1 calc R . . . .
H73B H 0.7649 -0.1473 0.6425 0.224 Uiso 1 1 calc R . . . .
C74 C 0.873(2) -0.119(3) 0.6813(5) 0.223(11) Uiso 1 1 d D . . . .
H74A H 0.8983 -0.0190 0.6809 0.335 Uiso 1 1 calc GR . . . .
H74B H 0.9388 -0.1788 0.6738 0.335 Uiso 1 1 calc GR . . . .
H74C H 0.8598 -0.1475 0.7010 0.335 Uiso 1 1 calc GR . . . .
C81 C 0.5875(10) 0.4398(15) 0.6888(2) 0.084(4) Uani 1 1 d . . . . .
H81A H 0.5460 0.5332 0.6851 0.101 Uiso 1 1 calc R . . . .
H81B H 0.5373 0.3877 0.7025 0.101 Uiso 1 1 calc R . . . .
C82 C 0.7188(10) 0.4654(13) 0.7026(2) 0.076(3) Uani 1 1 d . . . . .
H82A H 0.7701 0.5125 0.6885 0.091 Uiso 1 1 calc R . . . .
H82B H 0.7583 0.3717 0.7071 0.091 Uiso 1 1 calc R . . . .
C83 C 0.7265(13) 0.5557(18) 0.7298(3) 0.109(5) Uani 1 1 d . . . . .
H83A H 0.6777 0.5077 0.7443 0.131 Uiso 1 1 calc R . . . .
H83B H 0.6859 0.6491 0.7255 0.131 Uiso 1 1 calc R . . . .
C84 C 0.8654(14) 0.581(2) 0.7426(3) 0.137(6) Uani 1 1 d . . . . .
H84A H 0.9166 0.6209 0.7279 0.205 Uiso 1 1 calc GR . . . .
H84B H 0.9023 0.4909 0.7495 0.205 Uiso 1 1 calc GR . . . .
H84C H 0.8642 0.6487 0.7586 0.205 Uiso 1 1 calc GR . . . .
C91 C 0.6824(15) 0.4593(18) 0.6184(3) 0.124(5) Uiso 1 1 d D . . . .
H91A H 0.7071 0.5486 0.6286 0.149 Uiso 1 1 calc R . . . .
H91B H 0.7613 0.4112 0.6134 0.149 Uiso 1 1 calc R . . . .
C92 C 0.6036(19) 0.498(2) 0.5907(4) 0.166(8) Uiso 1 1 d D . . . .
H92A H 0.5589 0.4103 0.5837 0.199 Uiso 1 1 calc R . . . .
H92B H 0.5378 0.5670 0.5956 0.199 Uiso 1 1 calc R . . . .
C93 C 0.672(3) 0.558(3) 0.5666(6) 0.275(15) Uiso 1 1 d D . . . .
H93A H 0.7261 0.4845 0.5585 0.331 Uiso 1 1 calc R . . . .
H93B H 0.7270 0.6385 0.5734 0.331 Uiso 1 1 calc R . . . .
C94 C 0.571(2) 0.612(3) 0.5434(5) 0.205(10) Uiso 1 1 d D . . . .
H94A H 0.6127 0.6620 0.5284 0.307 Uiso 1 1 calc GR . . . .
H94B H 0.5118 0.6768 0.5521 0.307 Uiso 1 1 calc GR . . . .
H94C H 0.5234 0.5301 0.5351 0.307 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
C1 Pd1 2.009(10) . ?
C1 C2 1.208(12) . ?
P1 Pd1 2.362(2) . ?
P1 C21 1.841(9) . ?
P1 C31 1.792(10) . ?
P1 C62 1.819(9) . ?
Pd1 Sn1 2.5916(9) . ?
Pd1 P2 2.271(2) . ?
Sn1 C71 2.154(12) . ?
Sn1 C81 2.180(10) . ?
Sn1 C91 2.206(15) . ?
C2 C3 1.409(13) . ?
P2 C41 1.829(10) . ?
P2 C51 1.818(9) . ?
P2 C61 1.843(9) . ?
C3 C4 1.382(13) . ?
C3 C8 1.379(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.338(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.339(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(16) . ?
C8 H8 0.9300 . ?
C21 C22 1.367(13) . ?
C21 C26 1.396(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(14) . ?
C26 H26 0.9300 . ?
C31 C32 1.388(13) . ?
C31 C36 1.387(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.345(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(14) . ?
C36 H36 0.9300 . ?
C41 C42 1.352(13) . ?
C41 C46 1.369(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.364(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(19) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(17) . ?
C46 H46 0.9300 . ?
C51 C52 1.380(13) . ?
C51 C56 1.389(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.359(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.356(17) . ?
C54 H54 0.9300 . ?
C54 C55 1.361(16) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(15) . ?
C56 H56 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.526(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.45(2) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.70(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.499(13) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.478(13) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.500(15) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.536(17) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.509(14) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.470(17) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.527(17) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 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
C2 C1 Pd1 168.1(10) . . ?
C21 P1 Pd1 110.4(3) . . ?
C31 P1 Pd1 125.1(3) . . ?
C31 P1 C21 102.6(4) . . ?
C31 P1 C62 106.9(5) . . ?
C62 P1 Pd1 105.5(3) . . ?
C62 P1 C21 104.7(4) . . ?
C1 Pd1 P1 96.1(3) . . ?
C1 Pd1 Sn1 78.2(3) . . ?
C1 Pd1 P2 174.5(3) . . ?
P1 Pd1 Sn1 172.78(7) . . ?
P2 Pd1 P1 85.99(8) . . ?
P2 Pd1 Sn1 99.31(7) . . ?
C71 Sn1 Pd1 112.5(3) . . ?
C71 Sn1 C81 104.3(5) . . ?
C71 Sn1 C91 102.5(6) . . ?
C81 Sn1 Pd1 118.5(3) . . ?
C81 Sn1 C91 104.0(6) . . ?
C91 Sn1 Pd1 113.3(4) . . ?
C1 C2 C3 174.6(13) . . ?
C41 P2 Pd1 119.4(3) . . ?
C41 P2 C61 100.4(4) . . ?
C51 P2 Pd1 116.4(3) . . ?
C51 P2 C41 108.1(4) . . ?
C51 P2 C61 104.4(4) . . ?
C61 P2 Pd1 105.7(3) . . ?
C4 C3 C2 122.1(10) . . ?
C8 C3 C2 122.2(10) . . ?
C8 C3 C4 115.7(10) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(12) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(12) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(13) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 118.9 . . ?
C7 C8 C3 122.3(12) . . ?
C7 C8 H8 118.9 . . ?
C22 C21 P1 120.4(7) . . ?
C22 C21 C26 118.3(9) . . ?
C26 C21 P1 121.3(8) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(10) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(11) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(11) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 119.4(8) . . ?
C36 C31 P1 122.9(8) . . ?
C36 C31 C32 117.6(9) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(11) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(11) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(11) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.5(11) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 120.0(11) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 118.7(8) . . ?
C42 C41 C46 118.2(10) . . ?
C46 C41 P2 123.2(8) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.1(12) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.1(13) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(13) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.9(13) . . ?
C46 C45 H45 120.6 . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.7(13) . . ?
C45 C46 H46 119.1 . . ?
C52 C51 P2 123.1(8) . . ?
C52 C51 C56 118.2(10) . . ?
C56 C51 P2 118.7(7) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(12) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.1(12) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(12) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(12) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(11) . . ?
C55 C56 H56 119.6 . . ?
P2 C61 H61A 109.8 . . ?
P2 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 P2 109.4(6) . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
P1 C62 H62A 109.8 . . ?
P1 C62 H62B 109.8 . . ?
C61 C62 P1 109.2(6) . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
Sn1 C71 H71A 108.8 . . ?
Sn1 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 Sn1 113.9(9) . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
C71 C72 C73 112.7(13) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C72 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 C72 103.7(18) . . ?
C74 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Sn1 C81 H81A 108.5 . . ?
Sn1 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 Sn1 114.9(7) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C81 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
C81 C82 C83 116.1(10) . . ?
H82A C82 H82B 107.4 . . ?
C83 C82 H82A 108.3 . . ?
C83 C82 H82B 108.3 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
C82 C83 C84 113.7(12) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Sn1 C91 H91A 108.7 . . ?
Sn1 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 Sn1 114.3(12) . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 107.8 . . ?
C91 C92 H92B 107.8 . . ?
H92A C92 H92B 107.2 . . ?
C93 C92 C91 117.9(18) . . ?
C93 C92 H92A 107.8 . . ?
C93 C92 H92B 107.8 . . ?
C92 C93 H93A 110.1 . . ?
C92 C93 H93B 110.1 . . ?
C92 C93 C94 108(2) . . ?
H93A C93 H93B 108.4 . . ?
C94 C93 H93A 110.1 . . ?
C94 C93 H93B 110.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_2b-dim
_database_code_depnum_ccdc_archive 'CCDC 1999843'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_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         'C80 H56 Cl6 F6 Fe2 P4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H60 Cl10 F6 Fe2 P4 Pd2'
_chemical_formula_weight         1962.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H56 Cl3 F3 Fe2 P4 Pd2'
_chemical_oxdiff_usercomment     orange
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'
Fe Fe 0.3463 0.8444 '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                   12.1035(8)
_cell_length_b                   13.6408(11)
_cell_length_c                   14.2807(9)
_cell_angle_alpha                102.276(6)
_cell_angle_beta                 104.322(6)
_cell_angle_gamma                114.833(7)
_cell_volume                     1934.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.1860
_cell_measurement_theta_min      3.4110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_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    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             980
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 2 -15 0.0443
-13 -1 15 0.0180
-3 -8 -11 0.0951
5 8 8 0.0563
15 -15 3 0.0213
-15 15 -3 0.0213

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.043
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
13.0000 2.0000 -15.0000 0.0350 0.0153 0.9934
-13.0000 -1.0000 15.0000 0.0104 0.0233 -0.9783
-3.0000 -8.0000 -11.0000 -0.2554 -0.9988 0.0130
5.0000 8.0000 8.0000 0.2513 0.9556 0.1522
15.0000 -15.0000 3.0000 -0.8762 0.3380 0.3858
-15.0000 15.0000 -3.0000 0.8762 -0.3380 -0.3858

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.1868
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13550
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.623
_diffrn_reflns_theta_min         3.306
_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 0.990
_diffrn_measured_fraction_theta_max 0.809
_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  62.00   1.00   63.38    --  -10.56  57.00 -60.00   98
  2  ω    -76.00  16.00   1.00   63.38    --  -10.56 -57.00 150.00   92
  3  ω     34.00  99.00   1.00   63.38    --   12.20-178.00 150.00   65
;
_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      -0.0118012000
_diffrn_orient_matrix_UB_12      0.0453101000
_diffrn_orient_matrix_UB_13      -0.0065169000
_diffrn_orient_matrix_UB_21      0.0514174000
_diffrn_orient_matrix_UB_22      0.0386200000
_diffrn_orient_matrix_UB_23      0.0486926000
_diffrn_orient_matrix_UB_31      0.0457046000
_diffrn_orient_matrix_UB_32      0.0150650000
_diffrn_orient_matrix_UB_33      -0.0246057000
_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                4223
_reflns_number_total             8808
_reflns_odcompleteness_completeness 98.56
_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         0.800
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.074
_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)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
 C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70)
;
_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 0.68778(19) 0.55481(16) 0.64457(18) 0.0429(6) Uani 1 1 d . . . . .
Fe1 Fe 0.30794(10) 0.37423(9) 0.62404(9) 0.0338(3) Uani 1 1 d . . . . .
P1 P 0.15897(18) 0.17731(16) 0.36509(18) 0.0316(5) Uani 1 1 d . . . . .
Pd1 Pd 0.70949(6) 0.73410(5) 0.72254(5) 0.03278(19) Uani 1 1 d . . . . .
P2 P 0.57963(18) 0.64534(16) 0.80732(17) 0.0310(5) Uani 1 1 d . . . . .
C11 C 0.7127(7) 0.8824(6) 0.7867(7) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.7909(8) 0.9540(7) 0.8901(8) 0.043(2) Uani 1 1 d . . . . .
F12 F 0.8622(4) 0.9209(4) 0.9497(4) 0.0595(15) Uani 1 1 d . . . . .
C13 C 0.8010(8) 1.0588(8) 0.9347(8) 0.052(3) Uani 1 1 d . . . . .
Cl13 Cl 0.8932(3) 1.1419(2) 1.0633(2) 0.0846(10) Uani 1 1 d . . . . .
C14 C 0.7353(10) 1.0959(8) 0.8735(10) 0.061(3) Uani 1 1 d . . . . .
F14 F 0.7465(6) 1.2012(4) 0.9121(6) 0.090(2) Uani 1 1 d . . . . .
C15 C 0.6522(9) 1.0298(8) 0.7712(9) 0.053(3) Uani 1 1 d . . . . .
Cl15 Cl 0.5702(3) 1.0769(3) 0.6942(3) 0.0897(11) Uani 1 1 d . . . . .
C16 C 0.6442(8) 0.9221(8) 0.7325(8) 0.048(3) Uani 1 1 d . . . . .
F16 F 0.5647(5) 0.8575(4) 0.6313(5) 0.0596(15) Uani 1 1 d . . . . .
C21 C 0.0976(7) 0.0220(6) 0.3252(7) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.1477(8) -0.0255(6) 0.3876(7) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.2104 0.0217 0.4541 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1059(9) -0.1434(8) 0.3526(9) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.1398 -0.1748 0.3958 0.068 Uiso 1 1 calc R . . . .
C24 C 0.0153(9) -0.2124(8) 0.2551(9) 0.060(3) Uani 1 1 d . . . . .
H24 H -0.0131 -0.2912 0.2311 0.071 Uiso 1 1 calc R . . . .
C25 C -0.0336(8) -0.1653(7) 0.1928(8) 0.059(3) Uani 1 1 d . . . . .
H25 H -0.0956 -0.2127 0.1261 0.070 Uiso 1 1 calc R . . . .
C26 C 0.0071(8) -0.0489(7) 0.2268(8) 0.048(2) Uani 1 1 d . . . . .
H26 H -0.0269 -0.0183 0.1829 0.058 Uiso 1 1 calc R . . . .
C31 C 0.0060(7) 0.1808(6) 0.3485(6) 0.035(2) Uani 1 1 d . . . . .
C32 C -0.0917(7) 0.1006(7) 0.3712(7) 0.044(2) Uani 1 1 d . . . . .
H32 H -0.0800 0.0443 0.3919 0.053 Uiso 1 1 calc R . . . .
C33 C -0.2057(9) 0.1050(9) 0.3627(8) 0.058(3) Uani 1 1 d . . . . .
H33 H -0.2714 0.0506 0.3765 0.070 Uiso 1 1 calc R . . . .
C34 C -0.2219(9) 0.1878(9) 0.3347(8) 0.065(3) Uani 1 1 d . . . . .
H34 H -0.2988 0.1900 0.3299 0.078 Uiso 1 1 calc R . . . .
C35 C -0.1272(9) 0.2693(9) 0.3131(8) 0.065(3) Uani 1 1 d . . . . .
H35 H -0.1391 0.3266 0.2946 0.078 Uiso 1 1 calc R . . . .
C36 C -0.0146(8) 0.2641(7) 0.3193(7) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.0491 0.3178 0.3035 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5565(7) 0.7373(6) 0.9040(7) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.6407(8) 0.7876(7) 1.0072(8) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.7064 0.7694 1.0284 0.054 Uiso 1 1 calc R . . . .
C43 C 0.6294(9) 0.8640(7) 1.0792(8) 0.056(3) Uani 1 1 d . . . . .
H43 H 0.6890 0.8991 1.1475 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5329(10) 0.8870(8) 1.0505(9) 0.062(3) Uani 1 1 d . . . . .
H44 H 0.5240 0.9370 1.0996 0.075 Uiso 1 1 calc R . . . .
C45 C 0.4452(9) 0.8379(8) 0.9486(9) 0.053(3) Uani 1 1 d . . . . .
H45 H 0.3775 0.8543 0.9297 0.064 Uiso 1 1 calc R . . . .
C46 C 0.4587(8) 0.7644(7) 0.8752(8) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.4016 0.7331 0.8063 0.055 Uiso 1 1 calc R . . . .
C51 C 0.6499(7) 0.5759(6) 0.8781(6) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.5771(8) 0.4854(7) 0.9058(8) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.4872 0.4571 0.8876 0.065 Uiso 1 1 calc R . . . .
C53 C 0.6369(10) 0.4370(8) 0.9600(8) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.5858 0.3743 0.9754 0.076 Uiso 1 1 calc R . . . .
C54 C 0.7678(10) 0.4783(8) 0.9912(8) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.8069 0.4459 1.0291 0.075 Uiso 1 1 calc R . . . .
C55 C 0.8420(9) 0.5687(9) 0.9664(8) 0.060(3) Uani 1 1 d . . . . .
H55 H 0.9323 0.5976 0.9873 0.072 Uiso 1 1 calc R . . . .
C56 C 0.7842(8) 0.6179(7) 0.9102(7) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.8360 0.6795 0.8940 0.058 Uiso 1 1 calc R . . . .
C61 C 0.2479(7) 0.2293(6) 0.5009(7) 0.032(2) Uani 1 1 d . . . . .
C62 C 0.1985(8) 0.1995(6) 0.5804(7) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.1105 0.1584 0.5715 0.050 Uiso 1 1 calc R . . . .
C63 C 0.3072(8) 0.2438(7) 0.6723(7) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.3039 0.2369 0.7351 0.056 Uiso 1 1 calc R . . . .
C64 C 0.4210(8) 0.3002(7) 0.6536(8) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.5064 0.3371 0.7023 0.059 Uiso 1 1 calc R . . . .
C65 C 0.3877(7) 0.2930(6) 0.5511(7) 0.039(2) Uani 1 1 d . . . . .
H65 H 0.4467 0.3244 0.5203 0.047 Uiso 1 1 calc R . . . .
C66 C 0.4128(7) 0.5446(6) 0.7179(7) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.2973(7) 0.4845(7) 0.7381(7) 0.044(2) Uani 1 1 d . . . . .
H67 H 0.2960 0.4776 0.8013 0.052 Uiso 1 1 calc R . . . .
C68 C 0.1871(8) 0.4380(7) 0.6474(7) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.1000 0.3946 0.6397 0.052 Uiso 1 1 calc R . . . .
C69 C 0.2307(7) 0.4684(6) 0.5691(7) 0.042(2) Uani 1 1 d . . . . .
H69 H 0.1774 0.4478 0.5009 0.050 Uiso 1 1 calc R . . . .
C70 C 0.3677(7) 0.5345(6) 0.6124(7) 0.038(2) Uani 1 1 d . . . . .
H70 H 0.4210 0.5669 0.5779 0.046 Uiso 1 1 calc R . . . .
C81 C 0.8018(10) 0.3818(10) 0.7178(10) 0.092(4) Uani 1 1 d . . . . .
H81A H 0.7499 0.4165 0.7333 0.111 Uiso 1 1 calc R . . . .
H81B H 0.7854 0.3203 0.7457 0.111 Uiso 1 1 calc R . . . .
Cl82 Cl 0.7556(6) 0.3245(4) 0.5833(4) 0.208(3) Uani 1 1 d . . . . .
Cl83 Cl 0.9672(4) 0.4852(3) 0.7744(4) 0.1293(16) 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 2.334(2) . ?
Fe1 C61 2.052(8) . ?
Fe1 C62 2.033(7) . ?
Fe1 C63 2.037(8) . ?
Fe1 C64 2.032(9) . ?
Fe1 C65 2.038(9) . ?
Fe1 C66 2.040(7) . ?
Fe1 C67 2.039(8) . ?
Fe1 C68 2.048(8) . ?
Fe1 C69 2.052(8) . ?
Fe1 C70 2.054(7) . ?
P1 Pd1 2.361(2) 2_666 ?
P1 C21 1.822(7) . ?
P1 C31 1.830(8) . ?
P1 C61 1.779(8) . ?
Pd1 P1 2.361(2) 2_666 ?
Pd1 P2 2.3170(19) . ?
Pd1 C11 2.015(8) . ?
P2 C41 1.818(9) . ?
P2 C51 1.816(8) . ?
P2 C66 1.801(8) . ?
C11 C12 1.396(12) . ?
C11 C16 1.348(11) . ?
C12 F12 1.343(10) . ?
C12 C13 1.376(12) . ?
C13 Cl13 1.715(10) . ?
C13 C14 1.355(13) . ?
C14 F14 1.358(10) . ?
C14 C15 1.383(14) . ?
C15 Cl15 1.704(9) . ?
C15 C16 1.409(13) . ?
C16 F16 1.360(10) . ?
C21 C22 1.376(10) . ?
C21 C26 1.371(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(11) . ?
C26 H26 0.9300 . ?
C31 C32 1.397(9) . ?
C31 C36 1.385(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.347(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(11) . ?
C36 H36 0.9300 . ?
C41 C42 1.387(11) . ?
C41 C46 1.379(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.325(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(12) . ?
C46 H46 0.9300 . ?
C51 C52 1.387(9) . ?
C51 C56 1.385(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.349(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(12) . ?
C56 H56 0.9300 . ?
C61 C62 1.463(10) . ?
C61 C65 1.426(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.400(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.394(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.431(9) . ?
C66 C70 1.424(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(11) . ?
C68 H68 0.9300 . ?
C68 C69 1.416(11) . ?
C69 H69 0.9300 . ?
C69 C70 1.394(10) . ?
C70 H70 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 Cl82 1.754(13) . ?
C81 Cl83 1.731(11) . ?

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
C61 Fe1 C69 107.4(3) . . ?
C61 Fe1 C70 122.4(3) . . ?
C62 Fe1 C61 42.0(3) . . ?
C62 Fe1 C63 40.2(3) . . ?
C62 Fe1 C65 68.9(3) . . ?
C62 Fe1 C66 158.9(3) . . ?
C62 Fe1 C67 121.8(3) . . ?
C62 Fe1 C68 106.1(3) . . ?
C62 Fe1 C69 121.6(3) . . ?
C62 Fe1 C70 157.7(3) . . ?
C63 Fe1 C61 68.9(3) . . ?
C63 Fe1 C65 67.9(3) . . ?
C63 Fe1 C66 123.8(4) . . ?
C63 Fe1 C67 107.1(4) . . ?
C63 Fe1 C68 120.9(3) . . ?
C63 Fe1 C69 156.6(3) . . ?
C63 Fe1 C70 161.6(3) . . ?
C64 Fe1 C61 68.0(3) . . ?
C64 Fe1 C62 67.7(3) . . ?
C64 Fe1 C63 40.1(3) . . ?
C64 Fe1 C65 39.9(3) . . ?
C64 Fe1 C66 109.0(3) . . ?
C64 Fe1 C67 122.9(4) . . ?
C64 Fe1 C68 156.9(4) . . ?
C64 Fe1 C69 161.8(3) . . ?
C64 Fe1 C70 126.6(3) . . ?
C65 Fe1 C61 40.8(3) . . ?
C65 Fe1 C66 122.9(3) . . ?
C65 Fe1 C67 158.4(3) . . ?
C65 Fe1 C68 160.9(4) . . ?
C65 Fe1 C69 125.3(4) . . ?
C65 Fe1 C70 110.0(3) . . ?
C66 Fe1 C61 158.1(3) . . ?
C66 Fe1 C68 68.3(3) . . ?
C66 Fe1 C69 68.3(3) . . ?
C66 Fe1 C70 40.7(3) . . ?
C67 Fe1 C61 159.1(3) . . ?
C67 Fe1 C66 41.1(3) . . ?
C67 Fe1 C68 39.9(3) . . ?
C67 Fe1 C69 67.7(4) . . ?
C67 Fe1 C70 67.7(3) . . ?
C68 Fe1 C61 123.2(3) . . ?
C68 Fe1 C69 40.4(3) . . ?
C68 Fe1 C70 67.3(3) . . ?
C69 Fe1 C70 39.7(3) . . ?
C21 P1 Pd1 112.7(3) . 2_666 ?
C21 P1 C31 100.9(3) . . ?
C31 P1 Pd1 119.0(3) . 2_666 ?
C61 P1 Pd1 112.6(2) . 2_666 ?
C61 P1 C21 103.6(4) . . ?
C61 P1 C31 106.4(4) . . ?
Cl1 Pd1 P1 92.28(8) . 2_666 ?
P2 Pd1 Cl1 87.17(7) . . ?
P2 Pd1 P1 179.42(9) . 2_666 ?
C11 Pd1 Cl1 175.5(2) . . ?
C11 Pd1 P1 90.7(2) . 2_666 ?
C11 Pd1 P2 89.8(2) . . ?
C41 P2 Pd1 117.3(2) . . ?
C51 P2 Pd1 110.6(3) . . ?
C51 P2 C41 104.0(4) . . ?
C66 P2 Pd1 110.9(3) . . ?
C66 P2 C41 101.9(4) . . ?
C66 P2 C51 111.6(3) . . ?
C12 C11 Pd1 122.1(7) . . ?
C16 C11 Pd1 122.8(8) . . ?
C16 C11 C12 115.1(9) . . ?
F12 C12 C11 119.0(8) . . ?
F12 C12 C13 117.5(9) . . ?
C13 C12 C11 123.5(9) . . ?
C12 C13 Cl13 122.1(9) . . ?
C14 C13 C12 117.9(10) . . ?
C14 C13 Cl13 120.0(9) . . ?
C13 C14 F14 120.5(11) . . ?
C13 C14 C15 122.9(10) . . ?
F14 C14 C15 116.6(11) . . ?
C14 C15 Cl15 122.8(9) . . ?
C14 C15 C16 115.5(9) . . ?
C16 C15 Cl15 121.6(9) . . ?
C11 C16 C15 124.9(10) . . ?
C11 C16 F16 119.1(9) . . ?
F16 C16 C15 115.9(9) . . ?
C22 C21 P1 121.9(7) . . ?
C26 C21 P1 119.4(7) . . ?
C26 C21 C22 118.4(8) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(9) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.3(9) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P1 119.4(6) . . ?
C36 C31 P1 122.4(6) . . ?
C36 C31 C32 118.1(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(9) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(9) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.5(8) . . ?
C35 C36 H36 119.2 . . ?
C42 C41 P2 121.5(7) . . ?
C46 C41 P2 120.5(7) . . ?
C46 C41 C42 117.9(9) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(11) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.1(10) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(10) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.1(10) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 P2 123.6(6) . . ?
C56 C51 P2 118.8(6) . . ?
C56 C51 C52 117.6(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.6(8) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(9) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(9) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.5(8) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
P1 C61 Fe1 135.2(4) . . ?
C62 C61 Fe1 68.3(5) . . ?
C62 C61 P1 128.3(6) . . ?
C65 C61 Fe1 69.1(5) . . ?
C65 C61 P1 125.2(6) . . ?
C65 C61 C62 105.6(7) . . ?
Fe1 C62 H62 125.7 . . ?
C61 C62 Fe1 69.7(4) . . ?
C61 C62 H62 126.1 . . ?
C63 C62 Fe1 70.1(4) . . ?
C63 C62 C61 107.8(7) . . ?
C63 C62 H62 126.1 . . ?
Fe1 C63 H63 126.2 . . ?
C62 C63 Fe1 69.7(4) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 Fe1 69.8(5) . . ?
C64 C63 C62 108.2(8) . . ?
C64 C63 H63 125.9 . . ?
Fe1 C64 H64 126.0 . . ?
C63 C64 Fe1 70.2(5) . . ?
C63 C64 H64 125.1 . . ?
C65 C64 Fe1 70.3(5) . . ?
C65 C64 C63 109.8(8) . . ?
C65 C64 H64 125.1 . . ?
Fe1 C65 H65 125.9 . . ?
C61 C65 Fe1 70.1(5) . . ?
C61 C65 H65 125.7 . . ?
C64 C65 Fe1 69.8(6) . . ?
C64 C65 C61 108.5(7) . . ?
C64 C65 H65 125.7 . . ?
P2 C66 Fe1 136.7(4) . . ?
C67 C66 Fe1 69.4(4) . . ?
C67 C66 P2 129.6(7) . . ?
C70 C66 Fe1 70.1(4) . . ?
C70 C66 P2 122.6(5) . . ?
C70 C66 C67 106.0(7) . . ?
Fe1 C67 H67 126.0 . . ?
C66 C67 Fe1 69.5(5) . . ?
C66 C67 H67 125.7 . . ?
C68 C67 Fe1 70.4(5) . . ?
C68 C67 C66 108.7(8) . . ?
C68 C67 H67 125.7 . . ?
Fe1 C68 H68 126.0 . . ?
C67 C68 Fe1 69.7(5) . . ?
C67 C68 H68 125.9 . . ?
C67 C68 C69 108.2(7) . . ?
C69 C68 Fe1 70.0(5) . . ?
C69 C68 H68 125.9 . . ?
Fe1 C69 H69 125.7 . . ?
C68 C69 Fe1 69.6(5) . . ?
C68 C69 H69 126.1 . . ?
C70 C69 Fe1 70.2(5) . . ?
C70 C69 C68 107.9(8) . . ?
C70 C69 H69 126.1 . . ?
Fe1 C70 H70 126.9 . . ?
C66 C70 Fe1 69.1(4) . . ?
C66 C70 H70 125.4 . . ?
C69 C70 Fe1 70.1(4) . . ?
C69 C70 C66 109.1(7) . . ?
C69 C70 H70 125.4 . . ?
H81A C81 H81B 108.2 . . ?
Cl82 C81 H81A 109.8 . . ?
Cl82 C81 H81B 109.8 . . ?
Cl83 C81 H81A 109.8 . . ?
Cl83 C81 H81B 109.8 . . ?
Cl83 C81 Cl82 109.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_11a
_database_code_depnum_ccdc_archive 'CCDC 1999845'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_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         'C40 H29 Cl2 F3 P2 Pd, 0.75(C4 H8 O)'
_chemical_formula_sum            'C43 H35 Cl2 F3 O0.75 P2 Pd'
_chemical_formula_weight         859.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H70 Cl2 F3 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   43.4249(10)
_cell_length_b                   9.8871(2)
_cell_length_c                   18.8438(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.664(2)
_cell_angle_gamma                90
_cell_volume                     8018.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    210.1(3)
_cell_measurement_theta_max      27.9730
_cell_measurement_theta_min      3.3428
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_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    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-22 12 11 0.1592
22 -12 -11 0.1592
33 2 -24 0.0601
-33 -2 24 0.0601
-18 13 8 0.1604
33 1 -24 0.0631
-33 -1 24 0.0631
58 0 5 0.0283
-60 -2 0 0.0353
28 3 -24 0.0606
-28 -3 24 0.0606

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.093
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
-21.9854 12.0186 11.0149 -0.2315 -0.9768 -0.0439
21.9854 -12.0186 -11.0149 0.2315 0.9768 0.0439
33.0149 1.9941 -24.0086 0.0973 0.4081 -0.9163
-33.0149 -1.9941 24.0086 -0.0973 -0.4081 0.9163
-17.9823 13.0187 8.0144 -0.2338 -0.9693 -0.1868
33.0131 0.9930 -24.0094 0.1187 0.4647 -0.8777
-33.0131 -0.9930 24.0094 -0.1187 -0.4647 0.8777
58.0109 -0.0060 4.9953 -0.8798 0.4446 -0.1626
-60.0158 -1.9952 0.0047 0.8296 -0.3984 0.3894
28.0156 2.9959 -24.0073 0.1414 0.3089 -0.9290
-28.0156 -2.9959 24.0073 -0.1414 -0.3089 0.9290

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34635
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.1(3)
_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 0.829
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  87.00   0.75   48.14    --   12.36  19.00 -30.00  128
  2  ω    -12.00  55.50   0.75   48.14    --   12.36  19.00-120.00   90
;
_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      -0.0131143000
_diffrn_orient_matrix_UB_12      -0.0213866000
_diffrn_orient_matrix_UB_13      -0.0238617000
_diffrn_orient_matrix_UB_21      0.0085173000
_diffrn_orient_matrix_UB_22      -0.0565468000
_diffrn_orient_matrix_UB_23      -0.0099824000
_diffrn_orient_matrix_UB_31      -0.0052007000
_diffrn_orient_matrix_UB_32      -0.0386463000
_diffrn_orient_matrix_UB_33      0.0278052000
_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                12003
_reflns_number_total             18695
_reflns_odcompleteness_completeness 98.87
_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         0.908
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18695
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+22.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C72-C75
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: O71(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5)
 C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C38A(H38A,H38B), C38B(H38C,H38D), C39B(H39A,H39B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B)
4.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C46A(H46A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B),
 C46B(H46B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B)
;
_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
C1A C 0.15925(13) 0.5906(6) 0.2563(3) 0.0362(13) Uani 1 1 d . . . . .
P1A P 0.07297(3) 0.48052(15) 0.12962(7) 0.0304(3) Uani 1 1 d . . . . .
Pd1A Pd 0.11800(2) 0.54156(4) 0.19950(2) 0.03019(12) Uani 1 1 d . . . . .
C2A C 0.18417(13) 0.6140(6) 0.2885(3) 0.0417(15) Uani 1 1 d . . . . .
Cl3A Cl 0.04862(5) 0.8689(2) 0.36580(11) 0.0780(6) Uani 1 1 d . . . . .
P2A P 0.14009(3) 0.53617(16) 0.09633(8) 0.0344(3) Uani 1 1 d . . . . .
C3A C 0.21441(14) 0.6392(7) 0.3286(3) 0.0464(16) Uani 1 1 d . . . . .
C4A C 0.21888(16) 0.7484(8) 0.3766(4) 0.061(2) Uani 1 1 d . . . . .
H4A H 0.2024 0.8054 0.3825 0.073 Uiso 1 1 calc R . . . .
C5A C 0.24795(19) 0.7711(10) 0.4151(4) 0.081(3) Uani 1 1 d . . . . .
H5A H 0.2507 0.8419 0.4478 0.098 Uiso 1 1 calc R . . . .
C6A C 0.27229(19) 0.6908(11) 0.4052(5) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.2917 0.7054 0.4315 0.097 Uiso 1 1 calc R . . . .
C7A C 0.26820(18) 0.5896(10) 0.3572(5) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.2852 0.5370 0.3494 0.099 Uiso 1 1 calc R . . . .
C8A C 0.23953(16) 0.5617(8) 0.3192(4) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.2373 0.4898 0.2871 0.078 Uiso 1 1 calc R . . . .
C11A C 0.09676(11) 0.5645(5) 0.2913(3) 0.0269(11) Uani 1 1 d . . . . .
C12A C 0.08269(13) 0.6873(6) 0.3014(3) 0.0360(13) Uani 1 1 d . . . . .
F12A F 0.08322(9) 0.7863(3) 0.25165(18) 0.0543(10) Uani 1 1 d . . . . .
C13A C 0.06713(14) 0.7154(6) 0.3584(3) 0.0428(15) Uani 1 1 d . . . . .
C14A C 0.06594(13) 0.6155(7) 0.4089(3) 0.0432(15) Uani 1 1 d . . . . .
F14A F 0.05089(9) 0.6407(5) 0.46638(19) 0.0700(12) Uani 1 1 d . . . . .
C15A C 0.07949(13) 0.4918(6) 0.4020(3) 0.0365(13) Uani 1 1 d . . . . .
Cl5A Cl 0.07832(4) 0.3701(2) 0.46677(9) 0.0594(5) Uani 1 1 d . . . . .
C16A C 0.09461(12) 0.4716(5) 0.3430(3) 0.0309(12) Uani 1 1 d . . . . .
F16A F 0.10762(8) 0.3487(3) 0.33699(19) 0.0494(9) Uani 1 1 d . . . . .
C21A C 0.06302(13) 0.3024(6) 0.1363(3) 0.0343(13) Uani 1 1 d . . . . .
C22A C 0.03515(13) 0.2504(6) 0.1031(3) 0.0375(13) Uani 1 1 d . . . . .
H22A H 0.0205 0.3081 0.0785 0.045 Uiso 1 1 calc R . . . .
C23A C 0.02889(16) 0.1143(7) 0.1062(3) 0.0475(16) Uani 1 1 d . . . . .
H23A H 0.0100 0.0806 0.0840 0.057 Uiso 1 1 calc R . . . .
C24A C 0.05034(16) 0.0280(7) 0.1419(4) 0.0506(17) Uani 1 1 d . . . . .
H24A H 0.0462 -0.0642 0.1428 0.061 Uiso 1 1 calc R . . . .
C25A C 0.07804(17) 0.0775(7) 0.1764(4) 0.0551(18) Uani 1 1 d . . . . .
H25A H 0.0924 0.0195 0.2015 0.066 Uiso 1 1 calc R . . . .
C26A C 0.08414(14) 0.2148(6) 0.1732(3) 0.0436(15) Uani 1 1 d . . . . .
H26A H 0.1028 0.2486 0.1963 0.052 Uiso 1 1 calc R . . . .
C31A C 0.03682(12) 0.5693(5) 0.1378(3) 0.0306(12) Uani 1 1 d . . . . .
C32A C 0.02301(14) 0.6568(6) 0.0858(3) 0.0433(15) Uani 1 1 d . . . . .
H32A H 0.0316 0.6681 0.0436 0.052 Uiso 1 1 calc R . . . .
C33A C -0.00366(15) 0.7282(7) 0.0963(4) 0.0538(18) Uani 1 1 d . . . . .
H33A H -0.0128 0.7867 0.0610 0.065 Uiso 1 1 calc R . . . .
C34A C -0.01630(15) 0.7124(7) 0.1578(4) 0.0522(17) Uani 1 1 d . . . . .
H34A H -0.0341 0.7604 0.1647 0.063 Uiso 1 1 calc R . . . .
C35A C -0.00298(15) 0.6259(7) 0.2097(4) 0.0523(17) Uani 1 1 d . . . . .
H35A H -0.0117 0.6153 0.2518 0.063 Uiso 1 1 calc R . . . .
C36A C 0.02345(13) 0.5542(6) 0.1997(3) 0.0396(14) Uani 1 1 d . . . . .
H36A H 0.0323 0.4952 0.2351 0.047 Uiso 1 1 calc R . . . .
C37A C 0.07950(13) 0.4997(6) 0.0356(3) 0.0394(14) Uani 1 1 d . . . . .
H37A H 0.0643 0.4472 0.0047 0.047 Uiso 1 1 calc R . . . .
H37B H 0.0774 0.5939 0.0214 0.047 Uiso 1 1 calc R . . . .
C38A C 0.11250(13) 0.4492(6) 0.0291(3) 0.0403(14) Uani 1 1 d . . . . .
H38A H 0.1176 0.4680 -0.0185 0.048 Uiso 1 1 calc R . . . .
H38B H 0.1137 0.3523 0.0369 0.048 Uiso 1 1 calc R . . . .
C41A C 0.17678(13) 0.4501(6) 0.0950(3) 0.0387(14) Uani 1 1 d . . . . .
C42A C 0.17847(19) 0.3178(8) 0.1138(6) 0.091(3) Uani 1 1 d . . . . .
H42A H 0.1611 0.2751 0.1273 0.110 Uiso 1 1 calc R . . . .
C43A C 0.2061(2) 0.2441(9) 0.1134(6) 0.101(3) Uani 1 1 d . . . . .
H43A H 0.2068 0.1526 0.1249 0.121 Uiso 1 1 calc R . . . .
C44A C 0.23132(17) 0.3065(9) 0.0963(5) 0.076(2) Uani 1 1 d . . . . .
H44A H 0.2498 0.2584 0.0970 0.092 Uiso 1 1 calc R . . . .
C45A C 0.23042(17) 0.4403(9) 0.0777(5) 0.085(3) Uani 1 1 d . . . . .
H45A H 0.2480 0.4827 0.0651 0.102 Uiso 1 1 calc R . . . .
C46A C 0.20292(15) 0.5124(8) 0.0781(5) 0.068(2) Uani 1 1 d . . . . .
H46A H 0.2023 0.6040 0.0666 0.082 Uiso 1 1 calc R . . . .
C51A C 0.14378(12) 0.7046(6) 0.0599(3) 0.0353(13) Uani 1 1 d . . . . .
C52A C 0.14067(14) 0.8171(7) 0.1022(3) 0.0482(16) Uani 1 1 d . . . . .
H52A H 0.1372 0.8059 0.1494 0.058 Uiso 1 1 calc R . . . .
C53A C 0.14273(16) 0.9454(7) 0.0748(4) 0.0560(18) Uani 1 1 d . . . . .
H53A H 0.1404 1.0202 0.1035 0.067 Uiso 1 1 calc R . . . .
C54A C 0.14818(14) 0.9636(7) 0.0049(4) 0.0532(18) Uani 1 1 d . . . . .
H54A H 0.1498 1.0503 -0.0133 0.064 Uiso 1 1 calc R . . . .
C55A C 0.15120(14) 0.8540(7) -0.0370(4) 0.0504(17) Uani 1 1 d . . . . .
H55A H 0.1547 0.8663 -0.0842 0.060 Uiso 1 1 calc R . . . .
C56A C 0.14910(13) 0.7242(7) -0.0105(3) 0.0439(15) Uani 1 1 d . . . . .
H56A H 0.1512 0.6500 -0.0398 0.053 Uiso 1 1 calc R . . . .
C1B C 0.34287(13) 0.9412(6) 0.2521(3) 0.0338(12) Uani 1 1 d . . . . .
Cl5B Cl 0.44481(6) 0.60442(19) 0.14793(10) 0.0760(6) Uani 1 1 d . . . . .
P1B P 0.43129(3) 1.03177(14) 0.37379(7) 0.0288(3) Uani 1 1 d . . . . .
Pd1B Pd 0.38456(2) 0.98081(4) 0.30733(2) 0.02944(11) Uani 1 1 d . . . . .
C2B C 0.31776(14) 0.9260(6) 0.2185(3) 0.0430(14) Uani 1 1 d . . . . .
P2B P 0.36451(3) 1.00316(15) 0.41293(8) 0.0320(3) Uani 1 1 d . . . . .
C3B C 0.28708(13) 0.9092(6) 0.1799(3) 0.0409(14) Uani 1 1 d . . . . .
C4B C 0.28032(15) 0.9567(7) 0.1100(4) 0.0555(18) Uani 1 1 d . . . . .
H4B H 0.2957 1.0003 0.0888 0.067 Uiso 1 1 calc R . . . .
C5B C 0.25087(16) 0.9403(8) 0.0711(4) 0.062(2) Uani 1 1 d . . . . .
H5B H 0.2467 0.9724 0.0244 0.075 Uiso 1 1 calc R . . . .
C6B C 0.22806(16) 0.8757(8) 0.1029(4) 0.064(2) Uani 1 1 d . . . . .
H6B H 0.2086 0.8610 0.0770 0.077 Uiso 1 1 calc R . . . .
C7B C 0.23393(17) 0.8344(9) 0.1708(5) 0.079(3) Uani 1 1 d . . . . .
H7B H 0.2182 0.7938 0.1924 0.095 Uiso 1 1 calc R . . . .
C8B C 0.26306(16) 0.8511(8) 0.2094(4) 0.065(2) Uani 1 1 d . . . . .
H8B H 0.2665 0.8221 0.2568 0.078 Uiso 1 1 calc R . . . .
C11B C 0.40471(12) 0.9380(6) 0.2163(3) 0.0304(12) Uani 1 1 d . . . . .
C12B C 0.40764(12) 1.0206(5) 0.1601(3) 0.0329(12) Uani 1 1 d . . . . .
F12B F 0.39703(8) 1.1506(3) 0.16215(18) 0.0484(9) Uani 1 1 d . . . . .
C13B C 0.42147(12) 0.9861(6) 0.1013(3) 0.0340(13) Uani 1 1 d . . . . .
Cl3B Cl 0.42416(4) 1.09640(18) 0.03110(8) 0.0531(4) Uani 1 1 d . . . . .
C14B C 0.43263(13) 0.8576(7) 0.0985(3) 0.0395(14) Uani 1 1 d . . . . .
F14B F 0.44579(9) 0.8179(4) 0.04026(18) 0.0579(10) Uani 1 1 d . . . . .
C15B C 0.42991(14) 0.7658(6) 0.1516(3) 0.0412(14) Uani 1 1 d . . . . .
C16B C 0.41620(13) 0.8093(6) 0.2091(3) 0.0353(13) Uani 1 1 d . . . . .
F16B F 0.41412(9) 0.7188(3) 0.26237(18) 0.0538(10) Uani 1 1 d . . . . .
C21B C 0.46629(12) 0.9366(5) 0.3643(3) 0.0303(12) Uani 1 1 d . . . . .
C22B C 0.48048(13) 0.8538(6) 0.4181(3) 0.0379(13) Uani 1 1 d . . . . .
H22B H 0.4726 0.8491 0.4616 0.045 Uiso 1 1 calc R . . . .
C23B C 0.50639(14) 0.7778(6) 0.4078(3) 0.0446(15) Uani 1 1 d . . . . .
H23B H 0.5158 0.7226 0.4444 0.053 Uiso 1 1 calc R . . . .
C24B C 0.51812(14) 0.7835(6) 0.3442(3) 0.0465(16) Uani 1 1 d . . . . .
H24B H 0.5357 0.7335 0.3378 0.056 Uiso 1 1 calc R . . . .
C25B C 0.50403(14) 0.8628(7) 0.2897(3) 0.0493(17) Uani 1 1 d . . . . .
H25B H 0.5117 0.8646 0.2459 0.059 Uiso 1 1 calc R . . . .
C26B C 0.47848(14) 0.9402(7) 0.2998(3) 0.0434(15) Uani 1 1 d . . . . .
H26B H 0.4693 0.9955 0.2629 0.052 Uiso 1 1 calc R . . . .
C32B C 0.42005(15) 1.2978(6) 0.3332(3) 0.0451(15) Uani 1 1 d . . . . .
H32B H 0.4010 1.2654 0.3113 0.054 Uiso 1 1 calc R . . . .
C33B C 0.42621(16) 1.4347(7) 0.3326(4) 0.0556(18) Uani 1 1 d . . . . .
H33B H 0.4110 1.4940 0.3117 0.067 Uiso 1 1 calc R . . . .
C34B C 0.45427(16) 1.4838(6) 0.3625(3) 0.0487(16) Uani 1 1 d . . . . .
H34B H 0.4584 1.5760 0.3614 0.058 Uiso 1 1 calc R . . . .
C35B C 0.47632(15) 1.3962(6) 0.3941(3) 0.0448(15) Uani 1 1 d . . . . .
H35B H 0.4955 1.4294 0.4147 0.054 Uiso 1 1 calc R . . . .
C36B C 0.47055(13) 1.2602(6) 0.3958(3) 0.0355(13) Uani 1 1 d . . . . .
H36B H 0.4858 1.2018 0.4171 0.043 Uiso 1 1 calc R . . . .
C37B C 0.44178(12) 1.2089(5) 0.3657(3) 0.0302(12) Uani 1 1 d . . . . .
C38B C 0.42572(13) 1.0181(6) 0.4683(3) 0.0346(13) Uani 1 1 d . . . . .
H38C H 0.4259 0.9238 0.4826 0.041 Uiso 1 1 calc R . . . .
H38D H 0.4423 1.0646 0.4981 0.041 Uiso 1 1 calc R . . . .
C39B C 0.39446(13) 1.0820(6) 0.4772(3) 0.0396(14) Uani 1 1 d . . . . .
H39A H 0.3951 1.1786 0.4685 0.047 Uiso 1 1 calc R . . . .
H39B H 0.3898 1.0679 0.5256 0.047 Uiso 1 1 calc R . . . .
C41B C 0.32914(13) 1.0971(6) 0.4195(3) 0.0401(14) Uani 1 1 d . . . . .
C42B C 0.32835(18) 1.2166(8) 0.4561(5) 0.078(3) Uani 1 1 d . . . . .
H42B H 0.3466 1.2524 0.4802 0.094 Uiso 1 1 calc R . . . .
C43B C 0.2999(2) 1.2858(9) 0.4574(6) 0.100(3) Uani 1 1 d . . . . .
H43B H 0.2996 1.3675 0.4818 0.120 Uiso 1 1 calc R . . . .
C44B C 0.27363(18) 1.2344(8) 0.4240(5) 0.074(2) Uani 1 1 d . . . . .
H44B H 0.2550 1.2808 0.4247 0.089 Uiso 1 1 calc R . . . .
C45B C 0.27373(19) 1.1163(10) 0.3891(6) 0.097(3) Uani 1 1 d . . . . .
H45B H 0.2551 1.0807 0.3666 0.116 Uiso 1 1 calc R . . . .
C46B C 0.30153(17) 1.0456(9) 0.3863(5) 0.080(3) Uani 1 1 d . . . . .
H46B H 0.3013 0.9638 0.3618 0.095 Uiso 1 1 calc R . . . .
C51B C 0.35917(12) 0.8398(6) 0.4522(3) 0.0337(13) Uani 1 1 d . . . . .
C52B C 0.36221(14) 0.7223(6) 0.4140(3) 0.0428(15) Uani 1 1 d . . . . .
H52B H 0.3665 0.7280 0.3671 0.051 Uiso 1 1 calc R . . . .
C53B C 0.35897(15) 0.5957(7) 0.4443(4) 0.0516(17) Uani 1 1 d . . . . .
H53B H 0.3613 0.5175 0.4182 0.062 Uiso 1 1 calc R . . . .
C54B C 0.35225(14) 0.5878(6) 0.5139(4) 0.0478(16) Uani 1 1 d . . . . .
H54B H 0.3498 0.5037 0.5344 0.057 Uiso 1 1 calc R . . . .
C55B C 0.34917(14) 0.7022(7) 0.5525(3) 0.0495(17) Uani 1 1 d . . . . .
H55B H 0.3450 0.6960 0.5995 0.059 Uiso 1 1 calc R . . . .
C56B C 0.35220(14) 0.8283(6) 0.5216(3) 0.0446(15) Uani 1 1 d . . . . .
H56B H 0.3495 0.9061 0.5478 0.054 Uiso 1 1 calc R . . . .
O61 O 0.16165(18) 0.0419(8) 0.3925(4) 0.111(2) Uani 1 1 d . . . . .
C62 C 0.1481(3) 0.0182(13) 0.3214(6) 0.131(5) Uani 1 1 d . . . . .
H62A H 0.1269 0.0519 0.3142 0.157 Uiso 1 1 calc R . . . .
H62B H 0.1477 -0.0780 0.3113 0.157 Uiso 1 1 calc R . . . .
C63 C 0.1668(3) 0.0887(17) 0.2741(6) 0.143(5) Uani 1 1 d . . . . .
H63A H 0.1537 0.1262 0.2331 0.172 Uiso 1 1 calc R . . . .
H63B H 0.1817 0.0276 0.2572 0.172 Uiso 1 1 calc R . . . .
C64 C 0.1832(3) 0.1998(14) 0.3192(7) 0.130(4) Uani 1 1 d . . . . .
H64A H 0.2051 0.2020 0.3142 0.156 Uiso 1 1 calc R . . . .
H64B H 0.1741 0.2873 0.3057 0.156 Uiso 1 1 calc R . . . .
C65 C 0.1785(3) 0.1644(13) 0.3932(6) 0.125(4) Uani 1 1 d . . . . .
H65A H 0.1985 0.1541 0.4226 0.150 Uiso 1 1 calc R . . . .
H65B H 0.1672 0.2360 0.4135 0.150 Uiso 1 1 calc R . . . .
O71 O 0.3447(3) 0.4426(12) 0.2729(6) 0.080(3) Uani 0.5 1 d . . P . .
C72 C 0.3313(4) 0.3229(15) 0.2508(11) 0.085(5) Uani 0.5 1 d D . P . .
H72A H 0.3473 0.2544 0.2502 0.102 Uiso 0.5 1 calc R . P . .
H72B H 0.3175 0.2942 0.2843 0.102 Uiso 0.5 1 calc R . P . .
C73 C 0.3157(5) 0.3345(19) 0.1869(13) 0.125(9) Uani 0.5 1 d . . P . .
H73A H 0.2946 0.3019 0.1864 0.149 Uiso 0.5 1 calc R . P . .
H73B H 0.3256 0.2835 0.1522 0.149 Uiso 0.5 1 calc R . P . .
C74 C 0.3159(5) 0.476(3) 0.1712(13) 0.154(13) Uani 0.5 1 d . . P . .
H74A H 0.3192 0.4911 0.1219 0.185 Uiso 0.5 1 calc R . P . .
H74B H 0.2963 0.5174 0.1785 0.185 Uiso 0.5 1 calc R . P . .
C75 C 0.3399(5) 0.5300(17) 0.2176(10) 0.100(7) Uani 0.5 1 d D . P . .
H75A H 0.3584 0.5388 0.1943 0.120 Uiso 0.5 1 calc R . P . .
H75B H 0.3343 0.6186 0.2340 0.120 Uiso 0.5 1 calc R . P . .


_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
C1A Pd1A 2.019(6) . ?
C1A C2A 1.191(8) . ?
P1A Pd1A 2.2882(14) . ?
P1A C21A 1.821(6) . ?
P1A C31A 1.823(5) . ?
P1A C37A 1.840(5) . ?
Pd1A P2A 2.2804(15) . ?
Pd1A C11A 2.078(5) . ?
C2A C3A 1.446(8) . ?
Cl3A C13A 1.732(6) . ?
P2A C38A 1.837(6) . ?
P2A C41A 1.809(6) . ?
P2A C51A 1.816(6) . ?
C3A C4A 1.405(9) . ?
C3A C8A 1.364(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.387(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.355(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.344(12) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.379(11) . ?
C8A H8A 0.9300 . ?
C11A C12A 1.383(7) . ?
C11A C16A 1.352(7) . ?
C12A F12A 1.357(6) . ?
C12A C13A 1.372(8) . ?
C13A C14A 1.378(9) . ?
C14A F14A 1.360(6) . ?
C14A C15A 1.370(9) . ?
C15A Cl5A 1.720(6) . ?
C15A C16A 1.380(7) . ?
C16A F16A 1.351(6) . ?
C21A C22A 1.385(8) . ?
C21A C26A 1.379(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.376(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.371(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.379(9) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.387(9) . ?
C26A H26A 0.9300 . ?
C31A C32A 1.383(8) . ?
C31A C36A 1.378(7) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.392(8) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.356(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.368(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.383(8) . ?
C36A H36A 0.9300 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.537(8) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C41A C42A 1.355(9) . ?
C41A C46A 1.367(9) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.403(10) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.335(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.368(11) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.392(9) . ?
C46A H46A 0.9300 . ?
C51A C52A 1.385(8) . ?
C51A C56A 1.390(8) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.377(9) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.380(9) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.357(9) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.385(9) . ?
C56A H56A 0.9300 . ?
C1B Pd1B 2.003(6) . ?
C1B C2B 1.195(8) . ?
Cl5B C15B 1.727(6) . ?
P1B Pd1B 2.2938(14) . ?
P1B C21B 1.817(5) . ?
P1B C37B 1.822(5) . ?
P1B C38B 1.833(5) . ?
Pd1B P2B 2.2868(15) . ?
Pd1B C11B 2.071(5) . ?
C2B C3B 1.440(8) . ?
P2B C39B 1.829(6) . ?
P2B C41B 1.813(6) . ?
P2B C51B 1.805(6) . ?
C3B C4B 1.393(9) . ?
C3B C8B 1.372(9) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.396(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.380(10) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.336(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.382(9) . ?
C8B H8B 0.9300 . ?
C11B C12B 1.357(7) . ?
C11B C16B 1.379(8) . ?
C12B F12B 1.367(6) . ?
C12B C13B 1.371(8) . ?
C13B Cl3B 1.731(6) . ?
C13B C14B 1.364(8) . ?
C14B F14B 1.362(6) . ?
C14B C15B 1.366(8) . ?
C15B C16B 1.374(8) . ?
C16B F16B 1.356(6) . ?
C21B C22B 1.383(7) . ?
C21B C26B 1.390(8) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.389(8) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.365(8) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.370(9) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.382(8) . ?
C26B H26B 0.9300 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.380(8) . ?
C32B C37B 1.372(8) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.362(9) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.368(9) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.369(8) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.397(7) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B C39B 1.527(8) . ?
C39B H39A 0.9700 . ?
C39B H39B 0.9700 . ?
C41B C42B 1.371(9) . ?
C41B C46B 1.375(9) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.415(10) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.329(11) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.340(11) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.402(10) . ?
C46B H46B 0.9300 . ?
C51B C52B 1.382(8) . ?
C51B C56B 1.386(8) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.390(8) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.382(9) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.361(9) . ?
C55B H55B 0.9300 . ?
C55B C56B 1.389(9) . ?
C56B H56B 0.9300 . ?
O61 C62 1.408(11) . ?
O61 C65 1.415(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.461(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.508(16) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.477(14) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O71 C72 1.359(18) . ?
O71 C75 1.349(17) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.31(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.43(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.37(2) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?

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
C2A C1A Pd1A 176.8(6) . . ?
C21A P1A Pd1A 114.05(19) . . ?
C21A P1A C31A 104.2(2) . . ?
C21A P1A C37A 103.6(3) . . ?
C31A P1A Pd1A 120.25(18) . . ?
C31A P1A C37A 106.1(3) . . ?
C37A P1A Pd1A 107.28(19) . . ?
C1A Pd1A P1A 176.34(16) . . ?
C1A Pd1A P2A 90.76(16) . . ?
C1A Pd1A C11A 89.6(2) . . ?
P2A Pd1A P1A 85.84(5) . . ?
C11A Pd1A P1A 93.87(13) . . ?
C11A Pd1A P2A 174.81(15) . . ?
C1A C2A C3A 178.5(7) . . ?
C38A P2A Pd1A 106.79(19) . . ?
C41A P2A Pd1A 119.6(2) . . ?
C41A P2A C38A 105.4(3) . . ?
C41A P2A C51A 107.7(3) . . ?
C51A P2A Pd1A 111.64(19) . . ?
C51A P2A C38A 104.5(3) . . ?
C4A C3A C2A 120.4(6) . . ?
C8A C3A C2A 121.4(7) . . ?
C8A C3A C4A 118.1(6) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(8) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(9) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.5(8) . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A H7A 119.1 . . ?
C6A C7A C8A 121.9(8) . . ?
C8A C7A H7A 119.1 . . ?
C3A C8A C7A 120.1(8) . . ?
C3A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C12A C11A Pd1A 117.6(4) . . ?
C16A C11A Pd1A 127.3(4) . . ?
C16A C11A C12A 115.0(5) . . ?
F12A C12A C11A 119.3(5) . . ?
F12A C12A C13A 116.8(5) . . ?
C13A C12A C11A 123.9(5) . . ?
C12A C13A Cl3A 121.5(5) . . ?
C12A C13A C14A 117.6(5) . . ?
C14A C13A Cl3A 120.8(5) . . ?
F14A C14A C13A 119.0(6) . . ?
F14A C14A C15A 119.8(6) . . ?
C15A C14A C13A 121.2(5) . . ?
C14A C15A Cl5A 120.2(4) . . ?
C14A C15A C16A 117.6(5) . . ?
C16A C15A Cl5A 122.2(5) . . ?
C11A C16A C15A 124.6(5) . . ?
F16A C16A C11A 118.8(5) . . ?
F16A C16A C15A 116.6(5) . . ?
C22A C21A P1A 121.9(5) . . ?
C26A C21A P1A 119.6(4) . . ?
C26A C21A C22A 118.5(5) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.6(6) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.3(6) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C23A C24A C25A 120.3(6) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.5 . . ?
C24A C25A C26A 119.1(6) . . ?
C26A C25A H25A 120.5 . . ?
C21A C26A C25A 121.3(6) . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C32A C31A P1A 122.6(4) . . ?
C36A C31A P1A 119.0(4) . . ?
C36A C31A C32A 118.4(5) . . ?
C31A C32A H32A 119.8 . . ?
C31A C32A C33A 120.5(6) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.1(6) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(6) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.1(6) . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.8(6) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
P1A C37A H37A 110.1 . . ?
P1A C37A H37B 110.1 . . ?
H37A C37A H37B 108.4 . . ?
C38A C37A P1A 108.0(4) . . ?
C38A C37A H37A 110.1 . . ?
C38A C37A H37B 110.1 . . ?
P2A C38A H38A 109.9 . . ?
P2A C38A H38B 109.9 . . ?
C37A C38A P2A 108.8(4) . . ?
C37A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
C42A C41A P2A 117.9(5) . . ?
C42A C41A C46A 118.6(6) . . ?
C46A C41A P2A 123.5(5) . . ?
C41A C42A H42A 119.5 . . ?
C41A C42A C43A 121.1(7) . . ?
C43A C42A H42A 119.5 . . ?
C42A C43A H43A 120.3 . . ?
C44A C43A C42A 119.4(8) . . ?
C44A C43A H43A 120.3 . . ?
C43A C44A H44A 119.6 . . ?
C43A C44A C45A 120.8(7) . . ?
C45A C44A H44A 119.6 . . ?
C44A C45A H45A 120.3 . . ?
C44A C45A C46A 119.3(7) . . ?
C46A C45A H45A 120.3 . . ?
C41A C46A C45A 120.7(7) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C52A C51A P2A 120.0(4) . . ?
C52A C51A C56A 118.6(6) . . ?
C56A C51A P2A 121.5(5) . . ?
C51A C52A H52A 119.7 . . ?
C53A C52A C51A 120.6(6) . . ?
C53A C52A H52A 119.7 . . ?
C52A C53A H53A 119.8 . . ?
C52A C53A C54A 120.4(7) . . ?
C54A C53A H53A 119.8 . . ?
C53A C54A H54A 120.2 . . ?
C55A C54A C53A 119.5(6) . . ?
C55A C54A H54A 120.2 . . ?
C54A C55A H55A 119.5 . . ?
C54A C55A C56A 120.9(6) . . ?
C56A C55A H55A 119.5 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.1(6) . . ?
C55A C56A H56A 120.0 . . ?
C2B C1B Pd1B 176.0(5) . . ?
C21B P1B Pd1B 121.55(17) . . ?
C21B P1B C37B 105.6(2) . . ?
C21B P1B C38B 106.1(3) . . ?
C37B P1B Pd1B 112.23(18) . . ?
C37B P1B C38B 102.7(2) . . ?
C38B P1B Pd1B 106.99(18) . . ?
C1B Pd1B P1B 177.59(16) . . ?
C1B Pd1B P2B 92.78(16) . . ?
C1B Pd1B C11B 89.0(2) . . ?
P2B Pd1B P1B 85.16(5) . . ?
C11B Pd1B P1B 93.24(14) . . ?
C11B Pd1B P2B 173.06(16) . . ?
C1B C2B C3B 178.3(7) . . ?
C39B P2B Pd1B 107.29(19) . . ?
C41B P2B Pd1B 122.2(2) . . ?
C41B P2B C39B 105.7(3) . . ?
C51B P2B Pd1B 110.78(18) . . ?
C51B P2B C39B 103.3(3) . . ?
C51B P2B C41B 105.9(3) . . ?
C4B C3B C2B 120.2(6) . . ?
C8B C3B C2B 123.1(6) . . ?
C8B C3B C4B 116.7(6) . . ?
C3B C4B H4B 119.3 . . ?
C3B C4B C5B 121.3(6) . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B C4B 119.1(7) . . ?
C6B C5B H5B 120.5 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.1(7) . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 119.6 . . ?
C6B C7B C8B 120.8(7) . . ?
C8B C7B H7B 119.6 . . ?
C3B C8B C7B 121.9(7) . . ?
C3B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
C12B C11B Pd1B 128.1(4) . . ?
C12B C11B C16B 113.9(5) . . ?
C16B C11B Pd1B 117.9(4) . . ?
C11B C12B F12B 118.4(5) . . ?
C11B C12B C13B 125.3(5) . . ?
F12B C12B C13B 116.3(5) . . ?
C12B C13B Cl3B 122.8(5) . . ?
C14B C13B C12B 117.3(5) . . ?
C14B C13B Cl3B 119.8(4) . . ?
C13B C14B C15B 121.6(5) . . ?
F14B C14B C13B 119.3(5) . . ?
F14B C14B C15B 119.0(5) . . ?
C14B C15B Cl5B 121.0(5) . . ?
C14B C15B C16B 117.3(5) . . ?
C16B C15B Cl5B 121.7(5) . . ?
C15B C16B C11B 124.5(5) . . ?
F16B C16B C11B 118.4(5) . . ?
F16B C16B C15B 117.1(5) . . ?
C22B C21B P1B 122.1(4) . . ?
C22B C21B C26B 118.2(5) . . ?
C26B C21B P1B 119.6(4) . . ?
C21B C22B H22B 119.8 . . ?
C21B C22B C23B 120.5(5) . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B C22B 120.4(6) . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0(6) . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.1(6) . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B C21B 120.8(6) . . ?
C25B C26B H26B 119.6 . . ?
C33B C32B H32B 119.7 . . ?
C37B C32B H32B 119.7 . . ?
C37B C32B C33B 120.6(6) . . ?
C32B C33B H33B 119.6 . . ?
C34B C33B C32B 120.7(6) . . ?
C34B C33B H33B 119.6 . . ?
C33B C34B H34B 120.3 . . ?
C33B C34B C35B 119.3(6) . . ?
C35B C34B H34B 120.3 . . ?
C34B C35B H35B 119.6 . . ?
C34B C35B C36B 120.8(6) . . ?
C36B C35B H35B 119.6 . . ?
C35B C36B H36B 119.9 . . ?
C35B C36B C37B 120.2(6) . . ?
C37B C36B H36B 119.9 . . ?
C32B C37B P1B 119.2(4) . . ?
C32B C37B C36B 118.3(5) . . ?
C36B C37B P1B 122.4(4) . . ?
P1B C38B H38C 110.1 . . ?
P1B C38B H38D 110.1 . . ?
H38C C38B H38D 108.4 . . ?
C39B C38B P1B 108.1(4) . . ?
C39B C38B H38C 110.1 . . ?
C39B C38B H38D 110.1 . . ?
P2B C39B H39A 110.0 . . ?
P2B C39B H39B 110.0 . . ?
C38B C39B P2B 108.4(4) . . ?
C38B C39B H39A 110.0 . . ?
C38B C39B H39B 110.0 . . ?
H39A C39B H39B 108.4 . . ?
C42B C41B P2B 123.7(5) . . ?
C42B C41B C46B 118.0(6) . . ?
C46B C41B P2B 118.3(5) . . ?
C41B C42B H42B 119.8 . . ?
C41B C42B C43B 120.4(7) . . ?
C43B C42B H42B 119.8 . . ?
C42B C43B H43B 119.9 . . ?
C44B C43B C42B 120.2(8) . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B H44B 119.8 . . ?
C43B C44B C45B 120.4(8) . . ?
C45B C44B H44B 119.8 . . ?
C44B C45B H45B 119.6 . . ?
C44B C45B C46B 120.8(8) . . ?
C46B C45B H45B 119.6 . . ?
C41B C46B C45B 120.1(8) . . ?
C41B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C52B C51B P2B 120.9(4) . . ?
C52B C51B C56B 118.1(6) . . ?
C56B C51B P2B 121.1(5) . . ?
C51B C52B H52B 119.3 . . ?
C51B C52B C53B 121.4(6) . . ?
C53B C52B H52B 119.3 . . ?
C52B C53B H53B 120.5 . . ?
C54B C53B C52B 119.1(6) . . ?
C54B C53B H53B 120.5 . . ?
C53B C54B H54B 119.7 . . ?
C55B C54B C53B 120.5(6) . . ?
C55B C54B H54B 119.7 . . ?
C54B C55B H55B 120.0 . . ?
C54B C55B C56B 120.0(6) . . ?
C56B C55B H55B 120.0 . . ?
C51B C56B C55B 120.9(6) . . ?
C51B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C62 O61 C65 107.6(8) . . ?
O61 C62 H62A 110.2 . . ?
O61 C62 H62B 110.2 . . ?
O61 C62 C63 107.7(9) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C62 C63 C64 105.2(9) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 C63 104.2(10) . . ?
C65 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
O61 C65 C64 109.3(10) . . ?
O61 C65 H65A 109.8 . . ?
O61 C65 H65B 109.8 . . ?
C64 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C75 O71 C72 107.8(12) . . ?
O71 C72 H72A 109.5 . . ?
O71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 O71 110.7(14) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C72 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
C72 C73 C74 105.1(16) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 C73 105.7(16) . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 110.6 . . ?
O71 C75 C74 105.7(13) . . ?
O71 C75 H75A 110.6 . . ?
O71 C75 H75B 110.6 . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.901
