# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_ds010214r2_0m
_database_code_depnum_ccdc_archive 'CCDC 2043271'
loop_
_audit_author_name
_audit_author_address
'Nayim Sepay'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
nayimsepay@yahoo.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cl N P Pd, C2.5 H3.5'
_chemical_formula_sum            'C29.50 H30.50 Cl N P Pd'
_chemical_formula_weight         571.87
_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'
N N 0.0061 0.0033 '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           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                   25.378(3)
_cell_length_b                   10.2854(12)
_cell_length_c                   21.374(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.1600(10)
_cell_angle_gamma                90
_cell_volume                     5237.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4213
_reflns_number_total             5421
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.027
_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)+(0.0484P)²+4.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0960
_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
 C00Q-C00R \\sim C3-C1
 with sigma of 0.04
 C00Q-C00X \\sim C3-C2
 with sigma of 0.02
 C00R-C00X \\sim C1-C2
 with sigma of 0.02
 Pd01-C00X \\sim Pd01-C2
 with sigma of 0.04
 Pd01-C00Q \\sim Pd01-C3
 with sigma of 0.04
 Pd01-C00R \\sim Pd01-C1
 with sigma of 0.04
3. Others
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3a)=Sof(H3b)=1-FVAR(1)
 Sof(C00Q)=Sof(H00i)=Sof(H00l)=Sof(C00R)=Sof(H00q)=Sof(H00r)=Sof(C00X)=
 Sof(H00z)=FVAR(1)
 Fixed Sof: H00(0.5) H(0.5) Ha(0.5)
4.a Ternary CH refined with riding coordinates:
 C00X(H00z), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C00Q(H00i,H00l), C00R(H00q,H00r), C00Y(H1,Hb), C1(H1a,H1b), C3(H3a,H3b)
4.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00U(H00v)
4.d Idealised Me refined as rotating group:
 C00S(H00,H,Ha), C00T(H00s,H00t,H00u), C00V(H00w,H00x,H00y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.44859(2) 0.64336(2) 0.42181(2) 0.03817(10) Uani 1 1 d D . . . .
P002 P 0.36626(3) 0.69449(8) 0.44063(4) 0.03262(18) Uani 1 1 d . . . . .
Cl03 Cl 0.42927(4) 0.42866(10) 0.37623(5) 0.0630(3) Uani 1 1 d . . . . .
N004 N 0.35685(12) 0.8802(3) 0.31784(13) 0.0469(7) Uani 1 1 d . . . . .
C005 C 0.30329(12) 0.7384(3) 0.36895(14) 0.0352(6) Uani 1 1 d . . . . .
C006 C 0.34148(12) 0.5617(3) 0.48129(15) 0.0344(6) Uani 1 1 d . . . . .
C007 C 0.36982(12) 0.8262(3) 0.49928(14) 0.0347(7) Uani 1 1 d . . . . .
C008 C 0.30528(13) 0.8266(3) 0.32032(15) 0.0395(7) Uani 1 1 d . . . . .
C009 C 0.33461(13) 0.5774(3) 0.54266(15) 0.0410(7) Uani 1 1 d . . . . .
H009 H 0.340109 0.658848 0.562758 0.049 Uiso 1 1 calc R U . . .
C00A C 0.41881(15) 0.8422(3) 0.55434(16) 0.0471(8) Uani 1 1 d . . . . .
H00A H 0.450144 0.791268 0.558598 0.057 Uiso 1 1 calc R U . . .
C00B C 0.32376(13) 0.9023(3) 0.49514(15) 0.0391(7) Uani 1 1 d . . . . .
H00B H 0.290706 0.891920 0.459007 0.047 Uiso 1 1 calc R U . . .
C00C C 0.33243(13) 0.4388(3) 0.45239(17) 0.0437(8) Uani 1 1 d . . . . .
H00C H 0.335934 0.426139 0.410922 0.052 Uiso 1 1 calc R U . . .
C00D C 0.25087(14) 0.6892(4) 0.36460(17) 0.0476(8) Uani 1 1 d . . . . .
H00D H 0.248740 0.629250 0.396226 0.057 Uiso 1 1 calc R U . . .
C00E C 0.31973(14) 0.4736(3) 0.57423(16) 0.0481(8) Uani 1 1 d . . . . .
H00E H 0.314793 0.486068 0.614952 0.058 Uiso 1 1 calc R U . . .
C00F C 0.31226(15) 0.3529(3) 0.54586(19) 0.0512(9) Uani 1 1 d . . . . .
H00F H 0.303169 0.282846 0.567735 0.061 Uiso 1 1 calc R U . . .
C00G C 0.32573(15) 0.9930(3) 0.54323(17) 0.0485(8) Uani 1 1 d . . . . .
H00G H 0.294226 1.042899 0.539503 0.058 Uiso 1 1 calc R U . . .
C00H C 0.25560(16) 0.8661(4) 0.27060(18) 0.0565(9) Uani 1 1 d . . . . .
H00H H 0.257210 0.926434 0.238920 0.068 Uiso 1 1 calc R U . . .
C00I C 0.37591(16) 1.0059(4) 0.33655(19) 0.0589(10) Uani 1 1 d . . . . .
C00J C 0.37479(17) 1.0098(4) 0.59726(18) 0.0591(10) Uani 1 1 d . . . . .
H00J H 0.376609 1.071871 0.629571 0.071 Uiso 1 1 calc R U . . .
C00K C 0.31823(15) 0.3351(3) 0.4849(2) 0.0527(9) Uani 1 1 d . . . . .
H00K H 0.312707 0.253137 0.465292 0.063 Uiso 1 1 calc R U . . .
C00L C 0.38499(17) 0.8282(4) 0.27825(17) 0.0629(11) Uani 1 1 d . . . . .
C00M C 0.20210(15) 0.7268(4) 0.31478(18) 0.0572(9) Uani 1 1 d . . . . .
H00M H 0.167819 0.691485 0.312798 0.069 Uiso 1 1 calc R U . . .
C00N C 0.42081(16) 0.9337(4) 0.60263(17) 0.0587(10) Uani 1 1 d . . . . .
H00N H 0.453615 0.943879 0.639117 0.070 Uiso 1 1 calc R U . . .
C00O C 0.20441(16) 0.8169(4) 0.26789(19) 0.0613(10) Uani 1 1 d . . . . .
H00O H 0.171655 0.844108 0.234765 0.074 Uiso 1 1 calc R U . . .
C00P C 0.42295(18) 0.9202(6) 0.2752(2) 0.0831(15) Uani 1 1 d . . . . .
H00P H 0.448605 0.911498 0.253167 0.100 Uiso 1 1 calc R U . . .
C00Q C 0.4884(6) 0.8292(12) 0.4463(10) 0.055(4) Uani 0.645(14) 1 d D . P A 1
H00I H 0.485674 0.886098 0.409090 0.065 Uiso 0.645(14) 1 calc R U P A 1
H00L H 0.483634 0.874091 0.483863 0.065 Uiso 0.645(14) 1 calc R U P A 1
C00R C 0.5299(5) 0.6533(12) 0.4091(6) 0.063(4) Uani 0.645(14) 1 d D . P A 1
H00Q H 0.553051 0.575759 0.420694 0.075 Uiso 0.645(14) 1 calc R U P A 1
H00R H 0.530961 0.695945 0.369092 0.075 Uiso 0.645(14) 1 calc R U P A 1
C00S C 0.500000 0.5726(8) 0.250000 0.0800(18) Uani 1 2 d S T P . .
H00 H 0.496605 0.603689 0.206435 0.120 Uiso 0.5 1 calc R U P B -1
H H 0.534468 0.603689 0.281916 0.120 Uiso 0.5 1 calc R U P B -1
HA H 0.468927 0.603689 0.261649 0.120 Uiso 0.5 1 calc R U P B -1
C00T C 0.3531(2) 1.0917(4) 0.3765(2) 0.0775(13) Uani 1 1 d . . . . .
H00S H 0.312896 1.094500 0.356809 0.116 Uiso 1 1 calc R U . . .
H00T H 0.367983 1.177783 0.377485 0.116 Uiso 1 1 calc R U . . .
H00U H 0.363497 1.058628 0.421111 0.116 Uiso 1 1 calc R U . . .
C00U C 0.41663(18) 1.0292(5) 0.3107(2) 0.0799(14) Uani 1 1 d . . . . .
H00V H 0.437175 1.105758 0.315724 0.096 Uiso 1 1 calc R U . . .
C00V C 0.3696(2) 0.7004(5) 0.2463(2) 0.0851(15) Uani 1 1 d . . . . .
H00W H 0.378009 0.634006 0.279868 0.128 Uiso 1 1 calc R U . . .
H00X H 0.390647 0.684629 0.217307 0.128 Uiso 1 1 calc R U . . .
H00Y H 0.330226 0.699093 0.220792 0.128 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.263(3) 0.250000 0.305(12) Uani 1 2 d S T P . .
C00X C 0.5305(3) 0.7333(7) 0.4614(4) 0.056(2) Uani 0.645(14) 1 d D . P A 1
H00Z H 0.555670 0.717569 0.507105 0.068 Uiso 0.645(14) 1 calc R U P A 1
C00Y C 0.4499(2) 0.3794(6) 0.2096(3) 0.1075(19) Uani 1 1 d . . . . .
H1 H 0.440312 0.384720 0.161592 0.129 Uiso 1 1 calc R U . . .
HB H 0.417444 0.384721 0.223488 0.129 Uiso 1 1 calc R U . . .
C1 C 0.5361(9) 0.6226(18) 0.4264(11) 0.045(5) Uani 0.355(14) 1 d D . P A 2
H1A H 0.563742 0.604376 0.469858 0.054 Uiso 0.355(14) 1 calc R U P A 2
H1B H 0.542169 0.575056 0.390338 0.054 Uiso 0.355(14) 1 calc R U P A 2
C2 C 0.5186(5) 0.7507(15) 0.4136(8) 0.062(4) Uani 0.355(14) 1 d D . P A 2
H2 H 0.516766 0.794250 0.372107 0.074 Uiso 0.355(14) 1 calc R U P A 2
C3 C 0.4974(13) 0.809(2) 0.4594(18) 0.060(8) Uani 0.355(14) 1 d D . P A 2
H3A H 0.478785 0.892335 0.446444 0.071 Uiso 0.355(14) 1 calc R U P A 2
H3B H 0.521320 0.805863 0.505897 0.071 Uiso 0.355(14) 1 calc R U P A 2
C5 C 0.500000 0.4552(10) 0.250000 0.104(3) Uani 1 2 d S T 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
Pd01 P002 2.3203(8) . ?
Pd01 Cl03 2.3952(10) . ?
Pd01 C00Q 2.140(12) . ?
Pd01 C00R 2.175(13) . ?
Pd01 C00X 2.163(5) . ?
Pd01 C1 2.20(2) . ?
Pd01 C2 2.150(10) . ?
Pd01 C3 2.10(2) . ?
P002 C005 1.849(3) . ?
P002 C006 1.842(3) . ?
P002 C007 1.827(3) . ?
N004 C008 1.438(4) . ?
N004 C00I 1.390(5) . ?
N004 C00L 1.389(5) . ?
C005 C008 1.394(4) . ?
C005 C00D 1.396(4) . ?
C006 C009 1.391(4) . ?
C006 C00C 1.390(4) . ?
C007 C00A 1.396(4) . ?
C007 C00B 1.384(4) . ?
C008 C00H 1.400(5) . ?
C009 H009 0.9300 . ?
C009 C00E 1.383(4) . ?
C00A H00A 0.9300 . ?
C00A C00N 1.385(5) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.376(4) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.386(5) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.381(5) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.366(5) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.376(5) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.387(5) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.377(5) . ?
C00I C00T 1.478(6) . ?
C00I C00U 1.351(6) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.378(5) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.368(6) . ?
C00L C00V 1.471(6) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.381(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00U 1.393(7) . ?
C00Q H00I 0.9700 . ?
C00Q H00L 0.9700 . ?
C00Q C00X 1.407(14) . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00R C00X 1.384(11) . ?
C00S H00 0.9600 . ?
C00S H 0.9600 . ?
C00S HA 0.9600 . ?
C00S C5 1.207(10) . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C4 C00Y 1.74(2) . ?
C4 C00Y 1.74(2) 2_655 ?
C4 C5 1.98(3) . ?
C00X H00Z 0.9800 . ?
C00Y H1 0.9700 . ?
C00Y HB 0.9700 . ?
C00Y C5 1.487(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.387(15) . ?
C2 H2 0.9800 . ?
C2 C3 1.406(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 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
P002 Pd01 Cl03 102.07(3) . . ?
C00Q Pd01 P002 97.6(3) . . ?
C00Q Pd01 Cl03 159.4(4) . . ?
C00Q Pd01 C00R 66.5(4) . . ?
C00Q Pd01 C00X 38.2(4) . . ?
C00R Pd01 P002 164.0(3) . . ?
C00R Pd01 Cl03 93.6(3) . . ?
C00X Pd01 P002 129.5(2) . . ?
C00X Pd01 Cl03 126.0(2) . . ?
C00X Pd01 C00R 37.2(3) . . ?
C1 Pd01 P002 165.9(6) . . ?
C1 Pd01 Cl03 89.5(6) . . ?
C2 Pd01 P002 135.8(4) . . ?
C2 Pd01 Cl03 120.0(5) . . ?
C2 Pd01 C1 37.2(5) . . ?
C3 Pd01 P002 101.4(6) . . ?
C3 Pd01 Cl03 156.4(6) . . ?
C3 Pd01 C1 67.0(7) . . ?
C3 Pd01 C2 38.6(6) . . ?
C005 P002 Pd01 118.99(10) . . ?
C006 P002 Pd01 112.83(10) . . ?
C006 P002 C005 103.54(13) . . ?
C007 P002 Pd01 116.90(10) . . ?
C007 P002 C005 102.22(13) . . ?
C007 P002 C006 99.81(13) . . ?
C00I N004 C008 125.2(3) . . ?
C00L N004 C008 122.8(3) . . ?
C00L N004 C00I 109.4(3) . . ?
C008 C005 P002 122.3(2) . . ?
C008 C005 C00D 117.7(3) . . ?
C00D C005 P002 119.9(2) . . ?
C009 C006 P002 122.2(2) . . ?
C00C C006 P002 119.7(2) . . ?
C00C C006 C009 118.0(3) . . ?
C00A C007 P002 119.0(2) . . ?
C00B C007 P002 122.3(2) . . ?
C00B C007 C00A 118.3(3) . . ?
C005 C008 N004 123.0(3) . . ?
C005 C008 C00H 120.0(3) . . ?
C00H C008 N004 117.0(3) . . ?
C006 C009 H009 119.5 . . ?
C00E C009 C006 121.0(3) . . ?
C00E C009 H009 119.5 . . ?
C007 C00A H00A 120.0 . . ?
C00N C00A C007 120.1(3) . . ?
C00N C00A H00A 120.0 . . ?
C007 C00B H00B 119.2 . . ?
C00G C00B C007 121.5(3) . . ?
C00G C00B H00B 119.2 . . ?
C006 C00C H00C 119.7 . . ?
C00K C00C C006 120.6(3) . . ?
C00K C00C H00C 119.7 . . ?
C005 C00D H00D 119.0 . . ?
C00M C00D C005 122.0(3) . . ?
C00M C00D H00D 119.0 . . ?
C009 C00E H00E 119.9 . . ?
C00F C00E C009 120.3(3) . . ?
C00F C00E H00E 119.9 . . ?
C00E C00F H00F 120.1 . . ?
C00E C00F C00K 119.8(3) . . ?
C00K C00F H00F 120.1 . . ?
C00B C00G H00G 120.1 . . ?
C00B C00G C00J 119.8(3) . . ?
C00J C00G H00G 120.1 . . ?
C008 C00H H00H 119.5 . . ?
C00O C00H C008 121.0(3) . . ?
C00O C00H H00H 119.5 . . ?
N004 C00I C00T 123.7(3) . . ?
C00U C00I N004 106.7(4) . . ?
C00U C00I C00T 129.7(4) . . ?
C00G C00J H00J 120.3 . . ?
C00N C00J C00G 119.4(3) . . ?
C00N C00J H00J 120.3 . . ?
C00C C00K H00K 119.8 . . ?
C00F C00K C00C 120.3(3) . . ?
C00F C00K H00K 119.8 . . ?
N004 C00L C00V 121.2(4) . . ?
C00P C00L N004 106.4(4) . . ?
C00P C00L C00V 132.4(4) . . ?
C00D C00M H00M 120.1 . . ?
C00D C00M C00O 119.8(3) . . ?
C00O C00M H00M 120.1 . . ?
C00A C00N H00N 119.6 . . ?
C00J C00N C00A 120.8(3) . . ?
C00J C00N H00N 119.6 . . ?
C00H C00O C00M 119.4(3) . . ?
C00H C00O H00O 120.3 . . ?
C00M C00O H00O 120.3 . . ?
C00L C00P H00P 125.8 . . ?
C00L C00P C00U 108.4(4) . . ?
C00U C00P H00P 125.8 . . ?
Pd01 C00Q H00I 116.4 . . ?
Pd01 C00Q H00L 116.4 . . ?
H00I C00Q H00L 113.4 . . ?
C00X C00Q Pd01 71.8(5) . . ?
C00X C00Q H00I 116.4 . . ?
C00X C00Q H00L 116.4 . . ?
Pd01 C00R H00Q 116.5 . . ?
Pd01 C00R H00R 116.5 . . ?
H00Q C00R H00R 113.5 . . ?
C00X C00R Pd01 70.9(5) . . ?
C00X C00R H00Q 116.5 . . ?
C00X C00R H00R 116.5 . . ?
H00 C00S H 109.5 . . ?
H00 C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C5 C00S H00 109.5 . . ?
C5 C00S H 109.5 . . ?
C5 C00S HA 109.5 . . ?
C00I C00T H00S 109.5 . . ?
C00I C00T H00T 109.5 . . ?
C00I C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00I C00U C00P 109.1(4) . . ?
C00I C00U H00V 125.4 . . ?
C00P C00U H00V 125.4 . . ?
C00L C00V H00W 109.5 . . ?
C00L C00V H00X 109.5 . . ?
C00L C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00Y C4 C00Y 93.2(15) . 2_655 ?
C00Y C4 C5 46.6(7) 2_655 . ?
C00Y C4 C5 46.6(7) . . ?
Pd01 C00X H00Z 121.9 . . ?
C00Q C00X Pd01 70.1(6) . . ?
C00Q C00X H00Z 121.9 . . ?
C00R C00X Pd01 71.9(6) . . ?
C00R C00X C00Q 115.9(12) . . ?
C00R C00X H00Z 121.9 . . ?
C4 C00Y H1 116.0 . . ?
C4 C00Y HB 116.0 . . ?
H1 C00Y HB 113.0 . . ?
C5 C00Y C4 75.0(8) . . ?
C5 C00Y H1 116.0 . . ?
C5 C00Y HB 116.0 . . ?
Pd01 C1 H1A 116.7 . . ?
Pd01 C1 H1B 116.7 . . ?
H1A C1 H1B 113.7 . . ?
C2 C1 Pd01 69.5(8) . . ?
C2 C1 H1A 116.7 . . ?
C2 C1 H1B 116.7 . . ?
Pd01 C2 H2 121.7 . . ?
C1 C2 Pd01 73.3(10) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.2(19) . . ?
C3 C2 Pd01 68.7(11) . . ?
C3 C2 H2 121.7 . . ?
Pd01 C3 H3A 116.3 . . ?
Pd01 C3 H3B 116.3 . . ?
C2 C3 Pd01 72.7(10) . . ?
C2 C3 H3A 116.3 . . ?
C2 C3 H3B 116.3 . . ?
H3A C3 H3B 113.3 . . ?
C00S C5 C4 180.0 . . ?
C00S C5 C00Y 121.6(4) . 2_655 ?
C00S C5 C00Y 121.6(4) . . ?
C00Y C5 C4 58.4(4) . . ?
C00Y C5 C4 58.4(4) 2_655 . ?
C00Y C5 C00Y 116.8(8) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 P002 C005 C008 -46.7(3) . . . . ?
Pd01 P002 C005 C00D 137.5(2) . . . . ?
Pd01 P002 C006 C009 120.5(2) . . . . ?
Pd01 P002 C006 C00C -55.4(3) . . . . ?
Pd01 P002 C007 C00A -34.8(3) . . . . ?
Pd01 P002 C007 C00B 152.1(2) . . . . ?
Pd01 C00Q C00X C00R 57.1(10) . . . . ?
Pd01 C00R C00X C00Q -56.1(9) . . . . ?
Pd01 C1 C2 C3 55.2(17) . . . . ?
P002 C005 C008 N004 6.7(4) . . . . ?
P002 C005 C008 C00H -173.9(3) . . . . ?
P002 C005 C00D C00M 175.1(3) . . . . ?
P002 C006 C009 C00E -175.4(3) . . . . ?
P002 C006 C00C C00K 174.7(3) . . . . ?
P002 C007 C00A C00N -174.2(3) . . . . ?
P002 C007 C00B C00G 173.8(2) . . . . ?
N004 C008 C00H C00O 178.1(3) . . . . ?
N004 C00I C00U C00P 0.7(4) . . . . ?
N004 C00L C00P C00U -2.1(4) . . . . ?
C005 P002 C006 C009 -109.5(3) . . . . ?
C005 P002 C006 C00C 74.5(3) . . . . ?
C005 P002 C007 C00A -166.6(2) . . . . ?
C005 P002 C007 C00B 20.4(3) . . . . ?
C005 C008 C00H C00O -1.4(5) . . . . ?
C005 C00D C00M C00O -0.8(6) . . . . ?
C006 P002 C005 C008 -172.9(2) . . . . ?
C006 P002 C005 C00D 11.4(3) . . . . ?
C006 P002 C007 C00A 87.1(3) . . . . ?
C006 P002 C007 C00B -85.9(3) . . . . ?
C006 C009 C00E C00F 0.9(5) . . . . ?
C006 C00C C00K C00F 0.8(5) . . . . ?
C007 P002 C005 C008 83.8(3) . . . . ?
C007 P002 C005 C00D -92.0(3) . . . . ?
C007 P002 C006 C009 -4.3(3) . . . . ?
C007 P002 C006 C00C 179.8(2) . . . . ?
C007 C00A C00N C00J 0.1(6) . . . . ?
C007 C00B C00G C00J 0.2(5) . . . . ?
C008 N004 C00I C00T 15.3(5) . . . . ?
C008 N004 C00I C00U -164.0(3) . . . . ?
C008 N004 C00L C00P 165.0(3) . . . . ?
C008 N004 C00L C00V -12.0(5) . . . . ?
C008 C005 C00D C00M -0.9(5) . . . . ?
C008 C00H C00O C00M -0.3(6) . . . . ?
C009 C006 C00C C00K -1.4(5) . . . . ?
C009 C00E C00F C00K -1.6(5) . . . . ?
C00A C007 C00B C00G 0.8(5) . . . . ?
C00B C007 C00A C00N -1.0(5) . . . . ?
C00B C00G C00J C00N -1.0(5) . . . . ?
C00C C006 C009 C00E 0.6(5) . . . . ?
C00D C005 C008 N004 -177.5(3) . . . . ?
C00D C005 C008 C00H 2.0(4) . . . . ?
C00D C00M C00O C00H 1.4(6) . . . . ?
C00E C00F C00K C00C 0.8(5) . . . . ?
C00G C00J C00N C00A 0.9(6) . . . . ?
C00I N004 C008 C005 -104.8(4) . . . . ?
C00I N004 C008 C00H 75.7(4) . . . . ?
C00I N004 C00L C00P 2.6(4) . . . . ?
C00I N004 C00L C00V -174.4(3) . . . . ?
C00L N004 C008 C005 95.5(4) . . . . ?
C00L N004 C008 C00H -83.9(4) . . . . ?
C00L N004 C00I C00T 177.2(4) . . . . ?
C00L N004 C00I C00U -2.1(4) . . . . ?
C00L C00P C00U C00I 0.8(5) . . . . ?
C00T C00I C00U C00P -178.5(4) . . . . ?
C00V C00L C00P C00U 174.4(4) . . . . ?
C4 C00Y C5 C00S 180.000(1) . . . . ?
C4 C00Y C5 C00Y 0.000(1) . . . 2_655 ?
C00Y C4 C00Y C5 0.000(2) 2_655 . . . ?
C1 C2 C3 Pd01 -57.6(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ds250113_0m
_database_code_depnum_ccdc_archive 'CCDC 2043272'
loop_
_audit_author_name
_audit_author_address
'Nayim Sepay'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
nayimsepay@yahoo.com
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H27 N P Pd, F6.174 Sb'
_chemical_formula_sum            'C27 H27 F6.18 N P Pd Sb'
_chemical_formula_weight         741.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 '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                   8.9132(8)
_cell_length_b                   11.1285(10)
_cell_length_c                   14.9029(14)
_cell_angle_alpha                89.114(2)
_cell_angle_beta                 75.267(2)
_cell_angle_gamma                81.910(2)
_cell_volume                     1415.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             727
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16266
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.335
_diffrn_reflns_theta_min         1.849
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5844
_reflns_number_total             7064
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.040
_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)+(0.0389P)²+0.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0777
_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. Others
 Sof(Sb6A)=1-FVAR(1)
 Sof(Sb6)=FVAR(1)
 Sof(F0AB)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=FVAR(2)
 Sof(F2A)=Sof(F5A)=1-FVAR(3)
 Sof(F2)=Sof(F5)=FVAR(3)
 Sof(F7)=1-FVAR(4)
 Sof(F0AA)=Sof(F6)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00S(H00S)
3.b Secondary CH2 refined with riding coordinates:
 C00I(H00c,H00g), C00T(H00h,H00i)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F),
 C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00U(H00U), C00W(H00W), C00Y(H00z)
3.d Idealised Me refined as rotating group:
 C00V(H00m,H00r,H00t), C00X(H00v,H00x,H00y)
;
_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
Pd01 Pd 0.26555(2) 0.42488(2) 0.22256(2) 0.04280(7) Uani 1 1 d . . . . .
P003 P 0.38731(6) 0.23151(5) 0.23939(4) 0.03568(12) Uani 1 1 d . . . . .
N004 N 0.2223(2) 0.3445(2) 0.42790(13) 0.0513(5) Uani 1 1 d . . . . .
C005 C 0.5672(2) 0.1899(2) 0.14902(15) 0.0405(5) Uani 1 1 d . . . . .
C007 C 0.4508(3) 0.2049(2) 0.34693(15) 0.0406(5) Uani 1 1 d . . . . .
C008 C 0.2647(2) 0.1145(2) 0.23996(14) 0.0395(4) Uani 1 1 d . . . . .
C009 C 0.6788(3) 0.2670(2) 0.13616(18) 0.0513(6) Uani 1 1 d . . . . .
H009 H 0.661753 0.335017 0.174806 0.062 Uiso 1 1 calc R U . . .
C00A C 0.5867(3) 0.1277(2) 0.34824(18) 0.0514(6) Uani 1 1 d . . . . .
H00A H 0.647662 0.088182 0.293877 0.062 Uiso 1 1 calc R U . . .
C00B C 0.3033(3) -0.0020(2) 0.26864(19) 0.0522(6) Uani 1 1 d . . . . .
H00B H 0.397207 -0.022871 0.285292 0.063 Uiso 1 1 calc R U . . .
C00C C 0.3610(3) 0.2632(2) 0.42933(15) 0.0468(5) Uani 1 1 d . . . . .
C00D C 0.5926(3) 0.0891(3) 0.09121(19) 0.0590(7) Uani 1 1 d . . . . .
H00D H 0.517927 0.036645 0.099173 0.071 Uiso 1 1 calc R U . . .
C00E C 0.1244(3) 0.1431(2) 0.21374(17) 0.0509(6) Uani 1 1 d . . . . .
H00E H 0.096817 0.220602 0.193487 0.061 Uiso 1 1 calc R U . . .
C00F C 0.8159(3) 0.2441(3) 0.0663(2) 0.0610(7) Uani 1 1 d . . . . .
H00F H 0.891101 0.296119 0.058068 0.073 Uiso 1 1 calc R U . . .
C00G C 0.2292(3) 0.4565(2) 0.38515(18) 0.0578(7) Uani 1 1 d . . . . .
C00I C 0.3598(4) 0.4205(3) 0.07745(18) 0.0689(8) Uani 1 1 d . . . . .
H00C H 0.459410 0.450581 0.055374 0.083 Uiso 1 1 calc R U . . .
H00G H 0.353348 0.347417 0.044759 0.083 Uiso 1 1 calc R U . . .
C00J C 0.8401(3) 0.1430(3) 0.0087(2) 0.0701(8) Uani 1 1 d . . . . .
H00J H 0.931625 0.127311 -0.038682 0.084 Uiso 1 1 calc R U . . .
C00K C 0.0866(4) 0.4916(3) 0.3655(2) 0.0742(9) Uani 1 1 d . . . . .
H00K H 0.037983 0.576699 0.374327 0.089 Uiso 1 1 calc R U . . .
C00L C 0.4073(4) 0.2446(3) 0.51107(19) 0.0663(8) Uani 1 1 d . . . . .
H00L H 0.347340 0.283949 0.565727 0.080 Uiso 1 1 calc R U . . .
C00M C 0.0775(3) 0.3087(3) 0.43149(18) 0.0610(7) Uani 1 1 d . . . . .
C00N C 0.0266(3) 0.0559(3) 0.2180(2) 0.0636(7) Uani 1 1 d . . . . .
H00N H -0.066523 0.075046 0.200229 0.076 Uiso 1 1 calc R U . . .
C00O C 0.6320(4) 0.1093(3) 0.4305(2) 0.0676(8) Uani 1 1 d . . . . .
H00O H 0.723207 0.057475 0.431135 0.081 Uiso 1 1 calc R U . . .
C00P C -0.0068(4) 0.3964(3) 0.3948(2) 0.0750(9) Uani 1 1 d . . . . .
H00P H -0.108272 0.395534 0.389320 0.090 Uiso 1 1 calc R U . . .
C00Q C 0.2033(4) -0.0878(3) 0.2728(2) 0.0649(7) Uani 1 1 d . . . . .
H00Q H 0.229715 -0.165866 0.292361 0.078 Uiso 1 1 calc R U . . .
C00S C 0.2262(4) 0.5078(3) 0.0965(2) 0.0702(8) Uani 1 1 d . . . . .
H00S H 0.134247 0.494566 0.075361 0.084 Uiso 1 1 calc R U . . .
C00T C 0.2165(4) 0.6007(3) 0.1565(2) 0.0740(9) Uani 1 1 d . . . . .
H00H H 0.113590 0.647008 0.180661 0.089 Uiso 1 1 calc R U . . .
H00I H 0.300437 0.650300 0.141775 0.089 Uiso 1 1 calc R U . . .
C00U C 0.5423(4) 0.1675(3) 0.5110(2) 0.0757(9) Uani 1 1 d . . . . .
H00U H 0.573154 0.154679 0.565862 0.091 Uiso 1 1 calc R U . . .
C00V C 0.3548(4) 0.5289(3) 0.3911(2) 0.0776(9) Uani 1 1 d . . . . .
H00M H 0.455429 0.482544 0.364744 0.116 Uiso 1 1 calc R U . . .
H00R H 0.345964 0.548268 0.454982 0.116 Uiso 1 1 calc R U . . .
H00T H 0.344035 0.602548 0.357517 0.116 Uiso 1 1 calc R U . . .
C00W C 0.7305(4) 0.0665(3) 0.0211(2) 0.0778(9) Uani 1 1 d . . . . .
H00W H 0.747973 -0.001497 -0.017694 0.093 Uiso 1 1 calc R U . . .
C00X C 0.0395(4) 0.1891(4) 0.4718(2) 0.0830(10) Uani 1 1 d . . . . .
H00V H 0.111542 0.124523 0.435969 0.124 Uiso 1 1 calc R U . . .
H00X H -0.065482 0.179920 0.470521 0.124 Uiso 1 1 calc R U . . .
H00Y H 0.047916 0.186170 0.534778 0.124 Uiso 1 1 calc R U . . .
C00Y C 0.0651(4) -0.0571(3) 0.2478(2) 0.0676(8) Uani 1 1 d . . . . .
H00Z H -0.002712 -0.114338 0.251317 0.081 Uiso 1 1 calc R U . . .
F1 F 0.4606(3) 0.2483(3) 0.72237(16) 0.1180(9) Uani 1 1 d . . . . .
F0AA F 0.4103(7) 0.2258(7) 0.8987(4) 0.088(2) Uani 0.519(15) 1 d . . P A 1
F2 F 0.149(2) 0.242(3) 0.782(3) 0.245(19) Uani 0.307(18) 1 d . . P A 1
F4 F 0.1261(5) 0.3419(14) 0.9184(3) 0.169(4) Uani 0.758(17) 1 d . . P A 1
F5 F 0.4188(15) 0.4160(16) 0.8469(10) 0.119(5) Uani 0.307(18) 1 d . . P A 1
Sb6 Sb 0.29676(15) 0.2924(3) 0.81924(9) 0.0518(3) Uani 0.660(10) 1 d . . P A 1
F6 F 0.2522(15) 0.1387(8) 0.7949(9) 0.159(5) Uani 0.519(15) 1 d . . P A 1
Sb6A Sb 0.2803(4) 0.3315(6) 0.8160(3) 0.0658(6) Uani 0.340(10) 1 d . . P A 2
F6A F 0.1791(11) 0.3447(15) 0.7352(8) 0.121(6) Uani 0.412(19) 1 d . . . A 2
F0AB F 0.189(6) 0.178(4) 0.832(3) 0.27(3) Uani 0.242(17) 1 d . . P A 2
F4A F 0.1392(18) 0.432(2) 0.8948(16) 0.136(8) Uani 0.242(17) 1 d . . P A 2
F2A F 0.226(2) 0.408(2) 0.7335(9) 0.313(13) Uani 0.693(18) 1 d . . P A 2
F5A F 0.3689(14) 0.4358(5) 0.8371(6) 0.152(3) Uani 0.693(18) 1 d . . P A 2
F7 F 0.346(3) 0.2172(10) 0.9069(9) 0.243(8) Uani 0.481(15) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 P003 2.3099(6) . ?
Pd01 C00G 2.386(3) . ?
Pd01 C00I 2.110(3) . ?
Pd01 C00K 2.371(3) . ?
Pd01 C00S 2.166(3) . ?
Pd01 C00T 2.215(3) . ?
P003 C005 1.819(2) . ?
P003 C007 1.837(2) . ?
P003 C008 1.813(2) . ?
N004 C00C 1.430(3) . ?
N004 C00G 1.392(3) . ?
N004 C00M 1.392(3) . ?
C005 C009 1.379(3) . ?
C005 C00D 1.382(3) . ?
C007 C00A 1.387(3) . ?
C007 C00C 1.396(3) . ?
C008 C00B 1.383(3) . ?
C008 C00E 1.396(3) . ?
C009 H009 0.9300 . ?
C009 C00F 1.385(4) . ?
C00A H00A 0.9300 . ?
C00A C00O 1.389(4) . ?
C00B H00B 0.9300 . ?
C00B C00Q 1.386(4) . ?
C00C C00L 1.386(4) . ?
C00D H00D 0.9300 . ?
C00D C00W 1.391(4) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.384(4) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.384(4) . ?
C00G C00K 1.378(4) . ?
C00G C00V 1.489(4) . ?
C00I H00C 0.9700 . ?
C00I H00G 0.9700 . ?
C00I C00S 1.397(4) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.360(5) . ?
C00K H00K 0.9800 . ?
C00K C00P 1.434(5) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.376(5) . ?
C00M C00P 1.343(5) . ?
C00M C00X 1.499(5) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.354(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.374(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.373(4) . ?
C00S H00S 0.9800 . ?
C00S C00T 1.357(5) . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
C00U H00U 0.9300 . ?
C00V H00M 0.9600 . ?
C00V H00R 0.9600 . ?
C00V H00T 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00V 0.9600 . ?
C00X H00X 0.9600 . ?
C00X H00Y 0.9600 . ?
C00Y H00Z 0.9300 . ?
F1 Sb6 1.790(3) . ?
F1 Sb6A 1.966(4) . ?
F0AA Sb6 1.829(5) . ?
F2 Sb6 1.721(16) . ?
F2 F6 1.41(4) . ?
F4 Sb6 1.857(5) . ?
F5 Sb6 1.978(13) . ?
Sb6 F6 1.871(8) . ?
Sb6A F6A 1.671(13) . ?
Sb6A F0AB 1.98(2) . ?
Sb6A F4A 1.762(12) . ?
Sb6A F2A 1.618(14) . ?
Sb6A F5A 1.571(8) . ?
Sb6A F7 1.985(16) . ?
F6A F2A 0.87(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Pd01 C00G 87.72(7) . . ?
P003 Pd01 C00K 108.98(9) . . ?
C00I Pd01 P003 93.04(8) . . ?
C00I Pd01 C00G 162.54(13) . . ?
C00I Pd01 C00K 156.23(12) . . ?
C00I Pd01 C00S 38.12(12) . . ?
C00I Pd01 C00T 66.50(12) . . ?
C00K Pd01 C00G 33.69(10) . . ?
C00S Pd01 P003 127.76(9) . . ?
C00S Pd01 C00G 144.52(11) . . ?
C00S Pd01 C00K 118.11(12) . . ?
C00S Pd01 C00T 36.07(13) . . ?
C00T Pd01 P003 158.47(10) . . ?
C00T Pd01 C00G 109.74(12) . . ?
C00T Pd01 C00K 92.33(13) . . ?
C005 P003 Pd01 112.62(7) . . ?
C005 P003 C007 103.20(10) . . ?
C007 P003 Pd01 116.01(8) . . ?
C008 P003 Pd01 113.61(7) . . ?
C008 P003 C005 107.25(10) . . ?
C008 P003 C007 103.08(10) . . ?
C00G N004 C00C 121.7(2) . . ?
C00M N004 C00C 124.6(2) . . ?
C00M N004 C00G 108.8(2) . . ?
C009 C005 P003 117.24(17) . . ?
C009 C005 C00D 119.5(2) . . ?
C00D C005 P003 123.19(19) . . ?
C00A C007 P003 121.39(18) . . ?
C00A C007 C00C 119.0(2) . . ?
C00C C007 P003 119.65(18) . . ?
C00B C008 P003 121.87(17) . . ?
C00B C008 C00E 118.7(2) . . ?
C00E C008 P003 119.39(18) . . ?
C005 C009 H009 119.7 . . ?
C005 C009 C00F 120.6(2) . . ?
C00F C009 H009 119.7 . . ?
C007 C00A H00A 119.9 . . ?
C007 C00A C00O 120.2(3) . . ?
C00O C00A H00A 119.9 . . ?
C008 C00B H00B 119.7 . . ?
C008 C00B C00Q 120.5(2) . . ?
C00Q C00B H00B 119.7 . . ?
C007 C00C N004 119.1(2) . . ?
C00L C00C N004 120.4(2) . . ?
C00L C00C C007 120.5(3) . . ?
C005 C00D H00D 120.2 . . ?
C005 C00D C00W 119.7(3) . . ?
C00W C00D H00D 120.2 . . ?
C008 C00E H00E 120.1 . . ?
C00N C00E C008 119.8(3) . . ?
C00N C00E H00E 120.1 . . ?
C009 C00F H00F 120.3 . . ?
C00J C00F C009 119.4(3) . . ?
C00J C00F H00F 120.3 . . ?
N004 C00G Pd01 108.35(16) . . ?
N004 C00G C00V 119.9(3) . . ?
C00K C00G Pd01 72.54(16) . . ?
C00K C00G N004 107.2(3) . . ?
C00K C00G C00V 130.4(3) . . ?
C00V C00G Pd01 104.14(18) . . ?
Pd01 C00I H00C 116.2 . . ?
Pd01 C00I H00G 116.2 . . ?
H00C C00I H00G 113.2 . . ?
C00S C00I Pd01 73.11(17) . . ?
C00S C00I H00C 116.2 . . ?
C00S C00I H00G 116.2 . . ?
C00F C00J H00J 119.9 . . ?
C00W C00J C00F 120.3(2) . . ?
C00W C00J H00J 119.9 . . ?
Pd01 C00K H00K 120.0 . . ?
C00G C00K Pd01 73.78(15) . . ?
C00G C00K H00K 120.0 . . ?
C00G C00K C00P 107.3(3) . . ?
C00P C00K Pd01 106.46(19) . . ?
C00P C00K H00K 120.0 . . ?
C00C C00L H00L 120.2 . . ?
C00U C00L C00C 119.7(3) . . ?
C00U C00L H00L 120.2 . . ?
N004 C00M C00X 120.4(3) . . ?
C00P C00M N004 108.4(3) . . ?
C00P C00M C00X 131.2(3) . . ?
C00E C00N H00N 119.7 . . ?
C00Y C00N C00E 120.7(3) . . ?
C00Y C00N H00N 119.7 . . ?
C00A C00O H00O 120.0 . . ?
C00U C00O C00A 120.1(3) . . ?
C00U C00O H00O 120.0 . . ?
C00K C00P H00P 125.9 . . ?
C00M C00P C00K 108.2(3) . . ?
C00M C00P H00P 125.9 . . ?
C00B C00Q H00Q 120.1 . . ?
C00Y C00Q C00B 119.7(3) . . ?
C00Y C00Q H00Q 120.1 . . ?
Pd01 C00S H00S 120.1 . . ?
C00I C00S Pd01 68.78(15) . . ?
C00I C00S H00S 120.1 . . ?
C00T C00S Pd01 73.95(18) . . ?
C00T C00S C00I 119.0(3) . . ?
C00T C00S H00S 120.1 . . ?
Pd01 C00T H00H 116.6 . . ?
Pd01 C00T H00I 116.6 . . ?
C00S C00T Pd01 69.98(16) . . ?
C00S C00T H00H 116.6 . . ?
C00S C00T H00I 116.6 . . ?
H00H C00T H00I 113.6 . . ?
C00L C00U H00U 119.7 . . ?
C00O C00U C00L 120.6(3) . . ?
C00O C00U H00U 119.7 . . ?
C00G C00V H00M 109.5 . . ?
C00G C00V H00R 109.5 . . ?
C00G C00V H00T 109.5 . . ?
H00M C00V H00R 109.5 . . ?
H00M C00V H00T 109.5 . . ?
H00R C00V H00T 109.5 . . ?
C00D C00W H00W 119.7 . . ?
C00J C00W C00D 120.6(3) . . ?
C00J C00W H00W 119.7 . . ?
C00M C00X H00V 109.5 . . ?
C00M C00X H00X 109.5 . . ?
C00M C00X H00Y 109.5 . . ?
H00V C00X H00X 109.5 . . ?
H00V C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
C00N C00Y C00Q 120.6(3) . . ?
C00N C00Y H00Z 119.7 . . ?
C00Q C00Y H00Z 119.7 . . ?
F6 F2 Sb6 72.6(15) . . ?
F1 Sb6 F0AA 90.3(2) . . ?
F1 Sb6 F4 178.6(4) . . ?
F1 Sb6 F5 86.0(4) . . ?
F1 Sb6 F6 81.2(5) . . ?
F0AA Sb6 F4 90.8(3) . . ?
F0AA Sb6 F5 72.2(6) . . ?
F0AA Sb6 F6 90.1(4) . . ?
F2 Sb6 F1 100.8(7) . . ?
F2 Sb6 F0AA 130.9(18) . . ?
F2 Sb6 F4 79.3(7) . . ?
F2 Sb6 F5 155.3(16) . . ?
F2 Sb6 F6 46.0(14) . . ?
F4 Sb6 F5 93.3(6) . . ?
F4 Sb6 F6 99.8(6) . . ?
F6 Sb6 F5 158.1(6) . . ?
F2 F6 Sb6 61.4(5) . . ?
F1 Sb6A F0AB 89.0(17) . . ?
F1 Sb6A F7 86.8(7) . . ?
F6A Sb6A F1 88.5(4) . . ?
F6A Sb6A F0AB 79.3(12) . . ?
F6A Sb6A F4A 93.6(9) . . ?
F6A Sb6A F7 142.7(8) . . ?
F0AB Sb6A F7 63.7(12) . . ?
F4A Sb6A F1 168.3(9) . . ?
F4A Sb6A F0AB 102.7(17) . . ?
F4A Sb6A F7 98.3(11) . . ?
F2A Sb6A F1 88.6(5) . . ?
F2A Sb6A F6A 30.5(11) . . ?
F2A Sb6A F0AB 109.8(17) . . ?
F2A Sb6A F4A 87.4(12) . . ?
F2A Sb6A F7 172.1(10) . . ?
F5A Sb6A F1 94.9(4) . . ?
F5A Sb6A F6A 121.9(9) . . ?
F5A Sb6A F0AB 158.5(11) . . ?
F5A Sb6A F4A 74.2(8) . . ?
F5A Sb6A F2A 91.4(14) . . ?
F5A Sb6A F7 95.4(7) . . ?
F2A F6A Sb6A 71.3(14) . . ?
F6A F2A Sb6A 78.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 P003 C005 C009 54.3(2) . . . . ?
Pd01 P003 C005 C00D -122.7(2) . . . . ?
Pd01 P003 C007 C00A -145.12(17) . . . . ?
Pd01 P003 C007 C00C 34.9(2) . . . . ?
Pd01 P003 C008 C00B -166.04(17) . . . . ?
Pd01 P003 C008 C00E 11.8(2) . . . . ?
Pd01 C00G C00K C00P 102.6(2) . . . . ?
Pd01 C00I C00S C00T 56.3(3) . . . . ?
Pd01 C00K C00P C00M 78.4(3) . . . . ?
P003 C005 C009 C00F -177.3(2) . . . . ?
P003 C005 C00D C00W 177.1(2) . . . . ?
P003 C007 C00A C00O 180.0(2) . . . . ?
P003 C007 C00C N004 -1.1(3) . . . . ?
P003 C007 C00C C00L -179.8(2) . . . . ?
P003 C008 C00B C00Q 176.7(2) . . . . ?
P003 C008 C00E C00N -177.07(19) . . . . ?
N004 C00C C00L C00U -179.0(3) . . . . ?
N004 C00G C00K Pd01 -104.36(17) . . . . ?
N004 C00G C00K C00P -1.7(3) . . . . ?
N004 C00M C00P C00K 0.7(3) . . . . ?
C005 P003 C007 C00A -21.5(2) . . . . ?
C005 P003 C007 C00C 158.52(18) . . . . ?
C005 P003 C008 C00B 68.8(2) . . . . ?
C005 P003 C008 C00E -113.34(19) . . . . ?
C005 C009 C00F C00J 0.3(4) . . . . ?
C005 C00D C00W C00J -0.3(5) . . . . ?
C007 P003 C005 C009 -71.6(2) . . . . ?
C007 P003 C005 C00D 111.4(2) . . . . ?
C007 P003 C008 C00B -39.7(2) . . . . ?
C007 P003 C008 C00E 138.14(19) . . . . ?
C007 C00A C00O C00U 0.0(4) . . . . ?
C007 C00C C00L C00U -0.3(4) . . . . ?
C008 P003 C005 C009 180.00(18) . . . . ?
C008 P003 C005 C00D 3.0(2) . . . . ?
C008 P003 C007 C00A 90.1(2) . . . . ?
C008 P003 C007 C00C -89.94(19) . . . . ?
C008 C00B C00Q C00Y 0.3(4) . . . . ?
C008 C00E C00N C00Y 0.3(4) . . . . ?
C009 C005 C00D C00W 0.2(4) . . . . ?
C009 C00F C00J C00W -0.4(5) . . . . ?
C00A C007 C00C N004 178.9(2) . . . . ?
C00A C007 C00C C00L 0.2(4) . . . . ?
C00A C00O C00U C00L -0.1(5) . . . . ?
C00B C008 C00E C00N 0.8(4) . . . . ?
C00B C00Q C00Y C00N 0.9(5) . . . . ?
C00C N004 C00G Pd01 81.6(2) . . . . ?
C00C N004 C00G C00K 158.4(2) . . . . ?
C00C N004 C00G C00V -37.6(3) . . . . ?
C00C N004 C00M C00P -157.1(2) . . . . ?
C00C N004 C00M C00X 22.9(4) . . . . ?
C00C C007 C00A C00O 0.0(4) . . . . ?
C00C C00L C00U C00O 0.3(5) . . . . ?
C00D C005 C009 C00F -0.2(4) . . . . ?
C00E C008 C00B C00Q -1.1(4) . . . . ?
C00E C00N C00Y C00Q -1.2(5) . . . . ?
C00F C00J C00W C00D 0.4(5) . . . . ?
C00G N004 C00C C007 -70.2(3) . . . . ?
C00G N004 C00C C00L 108.5(3) . . . . ?
C00G N004 C00M C00P -1.8(3) . . . . ?
C00G N004 C00M C00X 178.3(2) . . . . ?
C00G C00K C00P C00M 0.7(3) . . . . ?
C00I C00S C00T Pd01 -53.8(3) . . . . ?
C00M N004 C00C C007 82.2(3) . . . . ?
C00M N004 C00C C00L -99.2(3) . . . . ?
C00M N004 C00G Pd01 -74.6(2) . . . . ?
C00M N004 C00G C00K 2.2(3) . . . . ?
C00M N004 C00G C00V 166.2(2) . . . . ?
C00V C00G C00K Pd01 93.9(3) . . . . ?
C00V C00G C00K C00P -163.5(3) . . . . ?
C00X C00M C00P C00K -179.4(3) . . . . ?
F1 Sb6 F6 F2 -114.4(18) . . . . ?
F1 Sb6A F6A F2A -89.8(14) . . . . ?
F1 Sb6A F2A F6A 89.4(14) . . . . ?
F0AA Sb6 F6 F2 155.3(17) . . . . ?
F4 Sb6 F6 F2 64.5(18) . . . . ?
F5 Sb6 F6 F2 -169.3(19) . . . . ?
F6 F2 Sb6 F1 66.4(17) . . . . ?
F6 F2 Sb6 F0AA -33.5(17) . . . . ?
F6 F2 Sb6 F4 -115.1(18) . . . . ?
F6 F2 Sb6 F5 170.5(15) . . . . ?
F0AB Sb6A F6A F2A -179(2) . . . . ?
F0AB Sb6A F2A F6A 1(2) . . . . ?
F4A Sb6A F6A F2A 78.7(17) . . . . ?
F4A Sb6A F2A F6A -101.6(15) . . . . ?
F5A Sb6A F6A F2A 5.1(17) . . . . ?
F5A Sb6A F2A F6A -175.7(15) . . . . ?
F7 Sb6A F6A F2A -172.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
