# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mo_14ca_kks58a_0m
_database_code_depnum_ccdc_archive 'CCDC 1428943'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-06-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H34 Cl N3 Pd S, C H2 Cl2'
_chemical_formula_sum            'C26 H36 Cl3 N3 Pd S'
_chemical_formula_weight         635.39
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1170(10)
_cell_length_b                   10.0140(8)
_cell_length_c                   24.495(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.577(2)
_cell_angle_gamma                90
_cell_volume                     2889.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.477
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0461 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.9181.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       flat
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.501
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6457
_reflns_number_total             7264
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.067
_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     314
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0243
_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)+(0.0212P)²+2.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0548
_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:
 C6(H6A,H6B), C18(H18A,H18B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd1 Pd -0.04946(2) 0.26128(2) 0.17566(2) 0.01177(4) Uani 1 1 d . . . . .
Cl1 Cl -0.03059(3) 0.03094(4) 0.16480(2) 0.01626(8) Uani 1 1 d . . . . .
Cl2 Cl 0.39020(4) 0.78301(5) 0.55899(2) 0.03148(11) Uani 1 1 d . . . . .
Cl3 Cl 0.31570(5) 0.53990(6) 0.49510(3) 0.04634(15) Uani 1 1 d . . . . .
S1 S -0.08096(4) 0.48374(4) 0.17591(2) 0.01612(8) Uani 1 1 d . . . . .
N1 N -0.09856(11) 0.27611(13) 0.25946(6) 0.0122(3) Uani 1 1 d . . . . .
C6 C 0.01172(14) 0.08455(16) 0.30076(6) 0.0144(3) Uani 1 1 d . . . . .
H6A H -0.0232 0.0255 0.2690 0.017 Uiso 1 1 calc R . . . .
H6B H 0.0809 0.1241 0.2925 0.017 Uiso 1 1 calc R . . . .
N2 N 0.04393(11) 0.00488(13) 0.35147(5) 0.0140(3) Uani 1 1 d . . . . .
N3 N -0.02845(11) -0.09740(13) 0.35605(6) 0.0153(3) Uani 1 1 d . . . . .
C1 C -0.16761(13) 0.38128(16) 0.26223(7) 0.0152(3) Uani 1 1 d . . . . .
C2 C -0.21424(14) 0.40367(18) 0.30792(7) 0.0197(3) Uani 1 1 d . . . . .
H2 H -0.2635 0.4773 0.3081 0.024 Uiso 1 1 calc R . . . .
C3 C -0.18810(15) 0.31737(18) 0.35327(8) 0.0210(4) Uani 1 1 d . . . . .
H3 H -0.2207 0.3295 0.3846 0.025 Uiso 1 1 calc R . . . .
C4 C -0.11356(14) 0.21301(17) 0.35212(7) 0.0174(3) Uani 1 1 d . . . . .
H4 H -0.0921 0.1544 0.3833 0.021 Uiso 1 1 calc R . . . .
C5 C -0.07053(13) 0.19523(16) 0.30480(7) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.13211(14) 0.01565(16) 0.39761(7) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.11634(14) -0.08597(17) 0.43295(7) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.1635 -0.1066 0.4687 0.021 Uiso 1 1 calc R . . . .
C9 C 0.01661(14) -0.15330(16) 0.40560(7) 0.0148(3) Uani 1 1 d . . . . .
C10 C -0.03496(14) -0.27866(17) 0.42358(7) 0.0176(3) Uani 1 1 d . . . . .
C11 C -0.16404(15) -0.27765(19) 0.40161(9) 0.0265(4) Uani 1 1 d . . . . .
H11A H -0.1956 -0.1982 0.4157 0.040 Uiso 1 1 calc GR . . . .
H11B H -0.1963 -0.3580 0.4146 0.040 Uiso 1 1 calc GR . . . .
H11C H -0.1828 -0.2762 0.3605 0.040 Uiso 1 1 calc GR . . . .
C12 C -0.00484(18) -0.2882(2) 0.48806(8) 0.0264(4) Uani 1 1 d . . . . .
H12A H 0.0776 -0.2971 0.5017 0.040 Uiso 1 1 calc GR . . . .
H12B H -0.0424 -0.3663 0.4997 0.040 Uiso 1 1 calc GR . . . .
H12C H -0.0305 -0.2072 0.5039 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.01494(16) -0.39964(17) 0.39894(8) 0.0228(4) Uani 1 1 d . . . . .
H13A H -0.0057 -0.3946 0.3578 0.034 Uiso 1 1 calc GR . . . .
H13B H -0.0155 -0.4822 0.4112 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.0978 -0.3992 0.4121 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.22941(14) 0.11469(17) 0.40451(7) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.30418(16) 0.1004(2) 0.46407(8) 0.0289(4) Uani 1 1 d . . . . .
H15A H 0.2585 0.1173 0.4915 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.3665 0.1651 0.4696 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.3353 0.0098 0.4693 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.30222(15) 0.08211(19) 0.36270(8) 0.0230(4) Uani 1 1 d . . . . .
H16A H 0.3261 -0.0116 0.3670 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.3694 0.1398 0.3701 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.2576 0.0973 0.3243 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.18805(16) 0.26055(17) 0.39662(8) 0.0241(4) Uani 1 1 d . . . . .
H17A H 0.1433 0.2732 0.3581 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.2537 0.3207 0.4037 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.1409 0.2805 0.4231 0.036 Uiso 1 1 calc GR . . . .
C18 C -0.19344(14) 0.47633(16) 0.21348(7) 0.0181(3) Uani 1 1 d . . . . .
H18A H -0.2055 0.5667 0.2274 0.022 Uiso 1 1 calc R . . . .
H18B H -0.2648 0.4484 0.1871 0.022 Uiso 1 1 calc R . . . .
C19 C 0.03167(14) 0.56140(16) 0.22654(7) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.12000(14) 0.48677(17) 0.25901(7) 0.0175(3) Uani 1 1 d . . . . .
H20 H 0.1183 0.3920 0.2571 0.021 Uiso 1 1 calc R . . . .
C21 C 0.21104(15) 0.55201(18) 0.29432(7) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.2718 0.5019 0.3166 0.026 Uiso 1 1 calc R . . . .
C22 C 0.21252(16) 0.69056(19) 0.29675(8) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.2745 0.7352 0.3208 0.029 Uiso 1 1 calc R . . . .
C23 C 0.12388(16) 0.76423(18) 0.26425(8) 0.0235(4) Uani 1 1 d . . . . .
H23 H 0.1255 0.8590 0.2661 0.028 Uiso 1 1 calc R . . . .
C24 C 0.03312(15) 0.70001(17) 0.22905(8) 0.0191(3) Uani 1 1 d . . . . .
H24 H -0.0276 0.7503 0.2069 0.023 Uiso 1 1 calc R . . . .
C25 C -0.01737(16) 0.27507(18) 0.09816(7) 0.0204(3) Uani 1 1 d . . . . .
H25A H -0.0176 0.3692 0.0872 0.031 Uiso 1 1 calc GR . . . .
H25B H -0.0761 0.2268 0.0710 0.031 Uiso 1 1 calc GR . . . .
H25C H 0.0571 0.2359 0.0989 0.031 Uiso 1 1 calc GR . . . .
C26 C 0.43252(15) 0.63097(18) 0.53365(8) 0.0231(4) Uani 1 1 d . . . . .
H26A H 0.4855 0.6498 0.5094 0.028 Uiso 1 1 calc R . . . .
H26B H 0.4734 0.5764 0.5658 0.028 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
Pd1 Cl1 2.3393(4) . ?
Pd1 S1 2.2604(4) . ?
Pd1 N1 2.2721(13) . ?
Pd1 C25 2.0300(17) . ?
Cl2 C26 1.7651(19) . ?
Cl3 C26 1.7605(19) . ?
S1 C18 1.8163(17) . ?
S1 C19 1.7919(17) . ?
N1 C1 1.357(2) . ?
N1 C5 1.352(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.4506(19) . ?
C6 C5 1.509(2) . ?
N2 N3 1.3701(18) . ?
N2 C7 1.365(2) . ?
N3 C9 1.332(2) . ?
C1 C2 1.385(2) . ?
C1 C18 1.502(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C7 C8 1.378(2) . ?
C7 C14 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(2) . ?
C9 C10 1.513(2) . ?
C10 C11 1.530(2) . ?
C10 C12 1.538(2) . ?
C10 C13 1.539(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(2) . ?
C14 C16 1.535(2) . ?
C14 C17 1.542(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.392(2) . ?
C19 C24 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
S1 Pd1 Cl1 173.291(15) . . ?
S1 Pd1 N1 81.55(3) . . ?
N1 Pd1 Cl1 102.74(3) . . ?
C25 Pd1 Cl1 85.15(5) . . ?
C25 Pd1 S1 90.29(5) . . ?
C25 Pd1 N1 171.36(6) . . ?
C18 S1 Pd1 96.22(5) . . ?
C19 S1 Pd1 109.15(6) . . ?
C19 S1 C18 101.96(8) . . ?
C1 N1 Pd1 113.04(10) . . ?
C5 N1 Pd1 129.38(11) . . ?
C5 N1 C1 117.57(14) . . ?
H6A C6 H6B 107.7 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C5 113.38(13) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
N3 N2 C6 115.64(13) . . ?
C7 N2 C6 131.79(14) . . ?
C7 N2 N3 112.51(13) . . ?
C9 N3 N2 104.81(13) . . ?
N1 C1 C2 122.64(15) . . ?
N1 C1 C18 117.91(14) . . ?
C2 C1 C18 119.44(15) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.17(16) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.81(16) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.18(16) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C6 115.37(14) . . ?
N1 C5 C4 122.51(15) . . ?
C4 C5 C6 122.12(14) . . ?
N2 C7 C8 105.36(14) . . ?
N2 C7 C14 125.42(14) . . ?
C8 C7 C14 129.09(15) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.54(14) . . ?
C9 C8 H8 126.7 . . ?
N3 C9 C8 110.78(14) . . ?
N3 C9 C10 120.33(14) . . ?
C8 C9 C10 128.72(15) . . ?
C9 C10 C11 110.49(14) . . ?
C9 C10 C12 109.61(14) . . ?
C9 C10 C13 108.17(14) . . ?
C11 C10 C12 109.77(15) . . ?
C11 C10 C13 109.30(15) . . ?
C12 C10 C13 109.48(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 C15 108.35(14) . . ?
C7 C14 C16 109.85(14) . . ?
C7 C14 C17 112.55(14) . . ?
C15 C14 C16 108.14(15) . . ?
C15 C14 C17 108.04(15) . . ?
C16 C14 C17 109.79(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.0 . . ?
S1 C18 H18B 109.0 . . ?
C1 C18 S1 112.81(11) . . ?
C1 C18 H18A 109.0 . . ?
C1 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S1 121.40(13) . . ?
C24 C19 S1 117.64(13) . . ?
C24 C19 C20 120.74(15) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.55(16) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.68(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.37(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.25(17) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.41(16) . . ?
C23 C24 H24 120.3 . . ?
Pd1 C25 H25A 109.5 . . ?
Pd1 C25 H25B 109.5 . . ?
Pd1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl2 C26 H26A 109.2 . . ?
Cl2 C26 H26B 109.2 . . ?
Cl3 C26 Cl2 111.84(10) . . ?
Cl3 C26 H26A 109.2 . . ?
Cl3 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?

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
Pd1 S1 C18 C1 43.16(12) . . . . ?
Pd1 S1 C19 C20 -0.76(15) . . . . ?
Pd1 S1 C19 C24 173.94(12) . . . . ?
Pd1 N1 C1 C2 175.32(12) . . . . ?
Pd1 N1 C1 C18 -4.78(17) . . . . ?
Pd1 N1 C5 C6 4.7(2) . . . . ?
Pd1 N1 C5 C4 -175.78(11) . . . . ?
S1 C19 C20 C21 174.36(13) . . . . ?
S1 C19 C24 C23 -174.56(13) . . . . ?
N1 C1 C2 C3 1.3(2) . . . . ?
N1 C1 C18 S1 -27.85(18) . . . . ?
C6 N2 N3 C9 -178.69(13) . . . . ?
C6 N2 C7 C8 177.99(16) . . . . ?
C6 N2 C7 C14 -5.8(3) . . . . ?
N2 C6 C5 N1 176.89(13) . . . . ?
N2 C6 C5 C4 -2.6(2) . . . . ?
N2 N3 C9 C8 0.87(18) . . . . ?
N2 N3 C9 C10 -174.84(14) . . . . ?
N2 C7 C8 C9 -0.43(18) . . . . ?
N2 C7 C14 C15 175.54(16) . . . . ?
N2 C7 C14 C16 -66.5(2) . . . . ?
N2 C7 C14 C17 56.1(2) . . . . ?
N3 N2 C7 C8 1.02(18) . . . . ?
N3 N2 C7 C14 177.18(15) . . . . ?
N3 C9 C10 C11 -34.4(2) . . . . ?
N3 C9 C10 C12 -155.54(16) . . . . ?
N3 C9 C10 C13 85.16(18) . . . . ?
C1 N1 C5 C6 -176.65(13) . . . . ?
C1 N1 C5 C4 2.9(2) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C2 C1 C18 S1 152.04(13) . . . . ?
C2 C3 C4 C5 -2.3(2) . . . . ?
C3 C4 C5 N1 0.0(2) . . . . ?
C3 C4 C5 C6 179.48(15) . . . . ?
C5 N1 C1 C2 -3.5(2) . . . . ?
C5 N1 C1 C18 176.36(14) . . . . ?
C5 C6 N2 N3 84.91(17) . . . . ?
C5 C6 N2 C7 -92.0(2) . . . . ?
C7 N2 N3 C9 -1.19(18) . . . . ?
C7 C8 C9 N3 -0.29(19) . . . . ?
C7 C8 C9 C10 174.97(16) . . . . ?
C8 C7 C14 C15 -9.2(2) . . . . ?
C8 C7 C14 C16 108.7(2) . . . . ?
C8 C7 C14 C17 -128.64(18) . . . . ?
C8 C9 C10 C11 150.69(18) . . . . ?
C8 C9 C10 C12 29.6(2) . . . . ?
C8 C9 C10 C13 -89.7(2) . . . . ?
C14 C7 C8 C9 -176.40(16) . . . . ?
C18 S1 C19 C20 100.24(14) . . . . ?
C18 S1 C19 C24 -85.06(14) . . . . ?
C18 C1 C2 C3 -178.58(15) . . . . ?
C19 S1 C18 C1 -67.96(13) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C19 C24 C23 0.2(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_15lm_kks60_new_3
_database_code_depnum_ccdc_archive 'CCDC 1428944'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-07-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H33 N3 Pd S, C32 H12 B F24'
_chemical_formula_sum            'C57 H45 B F24 N3 Pd S'
_chemical_formula_weight         1377.23
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   12.9047(10)
_cell_length_b                   21.0538(15)
_cell_length_c                   21.9172(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.845(2)
_cell_angle_gamma                90
_cell_volume                     5947.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0630 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9189.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.580
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11508
_reflns_number_total             14343
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         14343
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.117
_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)+(0.0527P)²+8.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1161
_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. Uiso/Uaniso restraints and constraints
Uanis(F23) \\sim Ueq, Uanis(F14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C14(H14), C20(H20), C29(H29), C31(H31), C49(H49), C43(H43), C39(H39), C41(H41),
  C27(H27), C45(H45), C47(H47), C33(H33), C35(H35), C37(H37)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44909(2) 0.66517(2) 0.47012(2) 0.01950(6) Uani 1 1 d . . . . .
S1 S 0.51250(5) 0.76067(3) 0.44127(3) 0.02811(15) Uani 1 1 d . . . . .
F1 F -0.21838(13) -0.30305(7) 0.60820(8) 0.0325(4) Uani 1 1 d . . . . .
F11 F 0.03279(18) -0.21309(15) 0.95582(9) 0.0808(9) Uani 1 1 d . . . . .
F10 F 0.1536(2) -0.22141(15) 0.89347(10) 0.0832(9) Uani 1 1 d . . . . .
F12 F 0.11776(19) -0.13330(12) 0.92887(11) 0.0699(7) Uani 1 1 d . . . . .
F9 F -0.29871(14) -0.25332(9) 0.75705(9) 0.0447(5) Uani 1 1 d . . . . .
F7 F -0.34757(14) -0.16729(11) 0.79686(12) 0.0607(6) Uani 1 1 d . . . . .
F8 F -0.30022(17) -0.24556(14) 0.85430(10) 0.0732(8) Uani 1 1 d . . . . .
F23 F 0.0021(2) 0.18462(12) 0.77263(15) 0.0864(8) Uani 1 1 d . U . . .
F22 F 0.1056(4) 0.16222(16) 0.70750(14) 0.1372(18) Uani 1 1 d . . . . .
F24 F 0.1198(2) 0.12065(10) 0.79305(14) 0.0863(10) Uani 1 1 d . . . . .
F19 F -0.31291(16) 0.05052(10) 0.61065(9) 0.0512(5) Uani 1 1 d . . . . .
F21 F -0.32626(15) 0.11350(9) 0.68669(10) 0.0476(5) Uani 1 1 d . . . . .
F20 F -0.35050(14) 0.01299(10) 0.69779(11) 0.0523(5) Uani 1 1 d . . . . .
F2 F -0.07177(14) -0.33048(7) 0.57529(9) 0.0387(4) Uani 1 1 d . . . . .
F3 F -0.19772(16) -0.30597(8) 0.51174(8) 0.0423(5) Uani 1 1 d . . . . .
F5 F -0.11905(17) -0.02485(8) 0.46998(8) 0.0439(5) Uani 1 1 d . . . . .
F4 F -0.14367(18) -0.10813(9) 0.41478(8) 0.0509(5) Uani 1 1 d . . . . .
F6 F 0.01119(16) -0.07734(10) 0.44107(8) 0.0498(5) Uani 1 1 d . . . . .
F13 F 0.27483(16) -0.28537(9) 0.71840(11) 0.0553(6) Uani 1 1 d . . . . .
F15 F 0.41664(18) -0.25507(10) 0.68714(12) 0.0661(7) Uani 1 1 d . . . . .
F14 F 0.3751(2) -0.23099(11) 0.77746(11) 0.0751(7) Uani 1 1 d . U . . .
F16 F 0.3533(2) -0.03485(14) 0.55434(11) 0.0843(9) Uani 1 1 d . . . . .
F18 F 0.46115(14) -0.02744(10) 0.62960(12) 0.0613(7) Uani 1 1 d . . . . .
F17 F 0.32904(17) 0.03241(10) 0.62322(14) 0.0722(8) Uani 1 1 d . . . . .
N1 N 0.32923(15) 0.72078(10) 0.50401(9) 0.0195(4) Uani 1 1 d . . . . .
N3 N 0.35791(16) 0.58460(10) 0.48339(9) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.31430(19) 0.77960(12) 0.48179(11) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.3843(2) 0.79848(13) 0.43196(13) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.3929 0.8452 0.4323 0.034 Uiso 1 1 calc R . . . .
H8B H 0.3515 0.7862 0.3919 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5649(2) 0.80211(13) 0.50685(14) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.6009(2) 0.86393(14) 0.49859(17) 0.0396(7) Uani 1 1 d . . . . .
H2 H 0.5993 0.8823 0.4590 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6389(3) 0.89795(16) 0.5486(2) 0.0488(9) Uani 1 1 d . . . . .
H3 H 0.6625 0.9403 0.5434 0.059 Uiso 1 1 calc R . . . .
C4 C 0.6429(2) 0.87110(16) 0.60617(19) 0.0435(8) Uani 1 1 d . . . . .
H4 H 0.6683 0.8951 0.6404 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6099(2) 0.80918(15) 0.61400(16) 0.0371(7) Uani 1 1 d . . . . .
H5 H 0.6144 0.7904 0.6535 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5702(2) 0.77443(14) 0.56412(14) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.5469 0.7321 0.5694 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2381(2) 0.81917(12) 0.50405(12) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.2283 0.8610 0.4886 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1775(2) 0.79597(13) 0.54909(12) 0.0259(6) Uani 1 1 d . . . . .
H11 H 0.1229 0.8212 0.5636 0.031 Uiso 1 1 calc R . . . .
C12 C 0.19610(19) 0.73590(12) 0.57337(12) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.1557 0.7201 0.6051 0.028 Uiso 1 1 calc R . . . .
C13 C 0.27463(18) 0.69942(12) 0.55051(11) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.3140(2) 0.63730(12) 0.57812(11) 0.0215(5) Uani 1 1 d . . . . .
H14 H 0.3422 0.6339 0.6189 0.026 Uiso 1 1 calc R . . . .
N2 N 0.30471(16) 0.58325(10) 0.53647(9) 0.0197(4) Uani 1 1 d . . . . .
C21 C 0.32122(19) 0.53549(11) 0.44946(11) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.2481(2) 0.50225(12) 0.48239(12) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.2120 0.4650 0.4693 0.029 Uiso 1 1 calc R . . . .
C15 C 0.23808(19) 0.53324(11) 0.53714(12) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.1705(2) 0.51512(13) 0.58956(13) 0.0286(6) Uani 1 1 d . . . . .
C18 C 0.2377(3) 0.50226(16) 0.64819(14) 0.0402(8) Uani 1 1 d . . . . .
H18A H 0.1934 0.4883 0.6806 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.2742 0.5413 0.6609 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.2885 0.4690 0.6403 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.0883(2) 0.56599(14) 0.60048(15) 0.0351(7) Uani 1 1 d . . . . .
H17A H 0.0525 0.5773 0.5615 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.1220 0.6038 0.6184 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.0379 0.5494 0.6285 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.1136(3) 0.45358(14) 0.57187(17) 0.0445(8) Uani 1 1 d . . . . .
H19A H 0.0698 0.4606 0.5347 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.0702 0.4406 0.6051 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.1643 0.4202 0.5645 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.3524(2) 0.51957(13) 0.38535(12) 0.0260(5) Uani 1 1 d . . . . .
C23 C 0.4514(3) 0.47831(15) 0.38830(14) 0.0393(7) Uani 1 1 d . . . . .
H23A H 0.5084 0.5021 0.4088 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.4700 0.4674 0.3468 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.4387 0.4393 0.4112 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.2642(3) 0.48035(17) 0.35359(14) 0.0432(8) Uani 1 1 d . . . . .
H22A H 0.2570 0.4399 0.3751 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.2806 0.4722 0.3111 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.1990 0.5041 0.3544 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.3670(3) 0.57915(14) 0.34684(12) 0.0337(6) Uani 1 1 d . . . . .
H25A H 0.3036 0.6048 0.3463 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.3816 0.5668 0.3050 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.4252 0.6040 0.3645 0.051 Uiso 1 1 calc GR . . . .
C1 C 0.5806(2) 0.61865(14) 0.44879(14) 0.0310(6) Uani 1 1 d . . . . .
H1A H 0.5781 0.5749 0.4639 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.6411 0.6403 0.4679 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.5860 0.6183 0.4043 0.047 Uiso 1 1 calc GR . . . .
C29 C -0.1175(2) 0.09663(12) 0.71040(11) 0.0254(5) Uani 1 1 d . . . . .
H29 H -0.1457 0.1379 0.7150 0.030 Uiso 1 1 calc R . . . .
C30 C -0.0144(2) 0.08404(11) 0.72646(11) 0.0231(5) Uani 1 1 d . . . . .
C31 C 0.02725(19) 0.02335(11) 0.72032(11) 0.0188(5) Uani 1 1 d . . . . .
H31 H 0.0977 0.0161 0.7331 0.023 Uiso 1 1 calc R . . . .
C26 C -0.03189(18) -0.02729(11) 0.69583(10) 0.0157(4) Uani 1 1 d . . . . .
C44 C -0.04335(16) -0.13315(10) 0.62728(10) 0.0133(4) Uani 1 1 d . . . . .
C49 C -0.07626(17) -0.19638(10) 0.62232(10) 0.0152(4) Uani 1 1 d . . . . .
H49 H -0.0715 -0.2227 0.6576 0.018 Uiso 1 1 calc R . . . .
C48 C -0.11594(17) -0.22197(11) 0.56720(11) 0.0171(4) Uani 1 1 d . . . . .
C50 C -0.1510(2) -0.28970(12) 0.56562(12) 0.0239(5) Uani 1 1 d . . . . .
C53 C 0.0737(2) -0.18687(16) 0.90858(13) 0.0329(6) Uani 1 1 d . . . . .
C42 C -0.0026(2) -0.17638(12) 0.85552(11) 0.0214(5) Uani 1 1 d . . . . .
C43 C 0.03099(18) -0.14478(11) 0.80448(10) 0.0175(4) Uani 1 1 d . . . . .
H43 H 0.0994 -0.1280 0.8056 0.021 Uiso 1 1 calc R . . . .
C38 C -0.03241(17) -0.13685(10) 0.75153(10) 0.0149(4) Uani 1 1 d . . . . .
C39 C -0.13438(18) -0.15918(11) 0.75453(11) 0.0182(5) Uani 1 1 d . . . . .
H39 H -0.1815 -0.1532 0.7203 0.022 Uiso 1 1 calc R . . . .
C40 C -0.16889(19) -0.18986(12) 0.80606(12) 0.0222(5) Uani 1 1 d . . . . .
C41 C -0.1030(2) -0.19953(12) 0.85686(11) 0.0238(5) Uani 1 1 d . . . . .
H41 H -0.1259 -0.2214 0.8916 0.029 Uiso 1 1 calc R . . . .
C52 C -0.2780(2) -0.21422(15) 0.80400(14) 0.0341(6) Uani 1 1 d . . . . .
C57 C 0.0534(3) 0.13737(13) 0.74975(14) 0.0332(6) Uani 1 1 d . . . . .
C28 C -0.1781(2) 0.04702(12) 0.68744(11) 0.0228(5) Uani 1 1 d . . . . .
C27 C -0.13570(18) -0.01319(11) 0.67967(11) 0.0181(5) Uani 1 1 d . . . . .
H27 H -0.1789 -0.0459 0.6627 0.022 Uiso 1 1 calc R . . . .
C56 C -0.2912(2) 0.05632(14) 0.67109(14) 0.0343(7) Uani 1 1 d . . . . .
C45 C -0.04906(18) -0.09783(11) 0.57273(10) 0.0165(4) Uani 1 1 d . . . . .
H45 H -0.0268 -0.0548 0.5737 0.020 Uiso 1 1 calc R . . . .
C46 C -0.08611(19) -0.12362(11) 0.51768(10) 0.0189(5) Uani 1 1 d . . . . .
C47 C -0.12150(18) -0.18602(12) 0.51429(11) 0.0191(5) Uani 1 1 d . . . . .
H47 H -0.1486 -0.2034 0.4768 0.023 Uiso 1 1 calc R . . . .
C51 C -0.0851(2) -0.08411(14) 0.46091(12) 0.0306(6) Uani 1 1 d . . . . .
C32 C 0.13369(17) -0.10932(11) 0.68506(10) 0.0152(4) Uani 1 1 d . . . . .
C33 C 0.19491(18) -0.06495(11) 0.65600(11) 0.0188(5) Uani 1 1 d . . . . .
H33 H 0.1638 -0.0267 0.6412 0.023 Uiso 1 1 calc R . . . .
C34 C 0.30055(19) -0.07499(12) 0.64798(12) 0.0225(5) Uani 1 1 d . . . . .
C35 C 0.34931(19) -0.13002(13) 0.66896(12) 0.0240(5) Uani 1 1 d . . . . .
H35 H 0.4213 -0.1365 0.6643 0.029 Uiso 1 1 calc R . . . .
C36 C 0.28982(19) -0.17534(12) 0.69694(11) 0.0212(5) Uani 1 1 d . . . . .
C37 C 0.18474(18) -0.16540(11) 0.70436(10) 0.0170(4) Uani 1 1 d . . . . .
H37 H 0.1459 -0.1977 0.7232 0.020 Uiso 1 1 calc R . . . .
C54 C 0.3401(2) -0.23500(13) 0.72123(13) 0.0289(6) Uani 1 1 d . . . . .
C55 C 0.3611(2) -0.02641(15) 0.61452(16) 0.0366(7) Uani 1 1 d . . . . .
B1 B 0.00795(19) -0.10115(12) 0.69075(11) 0.0135(5) 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
Pd1 S1 2.2724(7) . ?
Pd1 N1 2.104(2) . ?
Pd1 N3 2.093(2) . ?
Pd1 C1 2.034(3) . ?
S1 C8 1.838(3) . ?
S1 C7 1.785(3) . ?
F1 C50 1.337(3) . ?
F11 C53 1.307(3) . ?
F10 C53 1.317(4) . ?
F12 C53 1.330(4) . ?
F9 C52 1.334(4) . ?
F7 C52 1.339(4) . ?
F8 C52 1.328(3) . ?
F23 C57 1.309(4) . ?
F22 C57 1.283(4) . ?
F24 C57 1.295(4) . ?
F19 C56 1.346(4) . ?
F21 C56 1.337(3) . ?
F20 C56 1.343(4) . ?
F2 C50 1.344(3) . ?
F3 C50 1.344(3) . ?
F5 C51 1.341(3) . ?
F4 C51 1.332(3) . ?
F6 C51 1.344(4) . ?
F13 C54 1.354(4) . ?
F15 C54 1.336(3) . ?
F14 C54 1.294(3) . ?
F16 C55 1.330(4) . ?
F18 C55 1.317(3) . ?
F17 C55 1.322(4) . ?
N1 C9 1.341(3) . ?
N1 C13 1.345(3) . ?
N3 N2 1.380(3) . ?
N3 C21 1.346(3) . ?
C9 C8 1.505(4) . ?
C9 C10 1.395(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C2 1.397(4) . ?
C7 C6 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 C14 1.518(3) . ?
C14 H14 0.9500 . ?
C14 N2 1.460(3) . ?
N2 C15 1.360(3) . ?
C21 C20 1.403(4) . ?
C21 C24 1.518(3) . ?
C20 H20 0.9500 . ?
C20 C15 1.378(4) . ?
C15 C16 1.525(4) . ?
C16 C18 1.539(4) . ?
C16 C17 1.535(4) . ?
C16 C19 1.530(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 C23 1.544(4) . ?
C24 C22 1.544(4) . ?
C24 C25 1.529(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C28 1.385(4) . ?
C30 C31 1.396(3) . ?
C30 C57 1.498(4) . ?
C31 H31 0.9500 . ?
C31 C26 1.402(3) . ?
C26 C27 1.400(3) . ?
C26 B1 1.643(3) . ?
C44 C49 1.400(3) . ?
C44 C45 1.407(3) . ?
C44 B1 1.654(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.397(3) . ?
C48 C50 1.496(3) . ?
C48 C47 1.384(3) . ?
C53 C42 1.502(4) . ?
C42 C43 1.389(3) . ?
C42 C41 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C38 1.396(3) . ?
C38 C39 1.402(3) . ?
C38 B1 1.637(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 C41 1.382(4) . ?
C40 C52 1.497(4) . ?
C41 H41 0.9500 . ?
C28 C27 1.395(3) . ?
C28 C56 1.498(4) . ?
C27 H27 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 C47 1.392(3) . ?
C46 C51 1.497(3) . ?
C47 H47 0.9500 . ?
C32 C33 1.397(3) . ?
C32 C37 1.407(3) . ?
C32 B1 1.643(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(3) . ?
C34 C35 1.386(4) . ?
C34 C55 1.500(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 C37 1.390(3) . ?
C36 C54 1.500(3) . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 S1 83.52(6) . . ?
N3 Pd1 S1 165.58(6) . . ?
N3 Pd1 N1 88.50(8) . . ?
C1 Pd1 S1 92.64(9) . . ?
C1 Pd1 N1 170.16(10) . . ?
C1 Pd1 N3 97.06(10) . . ?
C8 S1 Pd1 94.56(9) . . ?
C7 S1 Pd1 109.60(10) . . ?
C7 S1 C8 100.39(13) . . ?
C9 N1 Pd1 118.71(17) . . ?
C9 N1 C13 120.8(2) . . ?
C13 N1 Pd1 120.22(16) . . ?
N2 N3 Pd1 116.13(15) . . ?
C21 N3 Pd1 136.95(17) . . ?
C21 N3 N2 105.9(2) . . ?
N1 C9 C8 115.3(2) . . ?
N1 C9 C10 121.0(2) . . ?
C10 C9 C8 123.7(2) . . ?
S1 C8 H8A 109.2 . . ?
S1 C8 H8B 109.2 . . ?
C9 C8 S1 111.99(18) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C2 C7 S1 117.8(2) . . ?
C6 C7 S1 121.7(2) . . ?
C6 C7 C2 120.6(3) . . ?
C7 C2 H2 120.4 . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 120.6(2) . . ?
N1 C13 C14 114.4(2) . . ?
C12 C13 C14 124.8(2) . . ?
C13 C14 H14 123.0 . . ?
N2 C14 C13 113.99(19) . . ?
N2 C14 H14 123.0 . . ?
N3 N2 C14 118.8(2) . . ?
C15 N2 N3 111.5(2) . . ?
C15 N2 C14 129.0(2) . . ?
N3 C21 C20 109.0(2) . . ?
N3 C21 C24 125.4(2) . . ?
C20 C21 C24 125.6(2) . . ?
C21 C20 H20 126.1 . . ?
C15 C20 C21 107.8(2) . . ?
C15 C20 H20 126.1 . . ?
N2 C15 C20 105.7(2) . . ?
N2 C15 C16 126.0(2) . . ?
C20 C15 C16 128.3(2) . . ?
C15 C16 C18 110.7(2) . . ?
C15 C16 C17 111.6(2) . . ?
C15 C16 C19 107.8(2) . . ?
C17 C16 C18 111.0(2) . . ?
C19 C16 C18 107.9(3) . . ?
C19 C16 C17 107.7(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C24 C23 110.0(2) . . ?
C21 C24 C22 108.2(2) . . ?
C21 C24 C25 112.1(2) . . ?
C23 C24 C22 108.0(3) . . ?
C25 C24 C23 111.1(2) . . ?
C25 C24 C22 107.3(2) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C29 H29 121.1 . . ?
C30 C29 C28 117.8(2) . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 C57 118.8(2) . . ?
C31 C30 C57 119.8(2) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C26 121.9(2) . . ?
C26 C31 H31 119.1 . . ?
C31 C26 B1 125.4(2) . . ?
C27 C26 C31 115.5(2) . . ?
C27 C26 B1 118.8(2) . . ?
C49 C44 C45 115.7(2) . . ?
C49 C44 B1 124.04(19) . . ?
C45 C44 B1 120.08(19) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 C44 122.1(2) . . ?
C48 C49 H49 119.0 . . ?
C49 C48 C50 119.0(2) . . ?
C47 C48 C49 121.0(2) . . ?
C47 C48 C50 119.9(2) . . ?
F1 C50 F2 105.8(2) . . ?
F1 C50 F3 106.3(2) . . ?
F1 C50 C48 113.0(2) . . ?
F2 C50 C48 112.3(2) . . ?
F3 C50 F2 106.3(2) . . ?
F3 C50 C48 112.7(2) . . ?
F11 C53 F10 108.5(3) . . ?
F11 C53 F12 106.0(3) . . ?
F11 C53 C42 113.6(3) . . ?
F10 C53 F12 103.0(3) . . ?
F10 C53 C42 112.2(2) . . ?
F12 C53 C42 112.8(2) . . ?
C43 C42 C53 118.4(2) . . ?
C41 C42 C53 120.6(2) . . ?
C41 C42 C43 121.0(2) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C38 122.2(2) . . ?
C38 C43 H43 118.9 . . ?
C43 C38 C39 115.7(2) . . ?
C43 C38 B1 122.3(2) . . ?
C39 C38 B1 122.0(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.1(2) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C52 118.2(2) . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 C52 120.9(2) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 C42 118.0(2) . . ?
C40 C41 H41 121.0 . . ?
F9 C52 F7 104.9(3) . . ?
F9 C52 C40 112.7(2) . . ?
F7 C52 C40 112.0(3) . . ?
F8 C52 F9 106.9(3) . . ?
F8 C52 F7 107.0(3) . . ?
F8 C52 C40 112.7(3) . . ?
F23 C57 C30 113.7(3) . . ?
F22 C57 F23 105.1(3) . . ?
F22 C57 F24 106.7(4) . . ?
F22 C57 C30 112.2(3) . . ?
F24 C57 F23 104.8(3) . . ?
F24 C57 C30 113.6(2) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 C56 121.0(2) . . ?
C27 C28 C56 118.3(2) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(2) . . ?
C28 C27 H27 118.7 . . ?
F19 C56 C28 112.1(3) . . ?
F21 C56 F19 106.1(2) . . ?
F21 C56 F20 107.0(3) . . ?
F21 C56 C28 113.2(2) . . ?
F20 C56 F19 105.8(3) . . ?
F20 C56 C28 112.1(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.3(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C47 121.0(2) . . ?
C45 C46 C51 119.3(2) . . ?
C47 C46 C51 119.8(2) . . ?
C48 C47 C46 117.9(2) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
F5 C51 F6 105.3(2) . . ?
F5 C51 C46 112.2(2) . . ?
F4 C51 F5 106.7(2) . . ?
F4 C51 F6 107.1(2) . . ?
F4 C51 C46 113.1(2) . . ?
F6 C51 C46 112.0(2) . . ?
C33 C32 C37 115.5(2) . . ?
C33 C32 B1 123.2(2) . . ?
C37 C32 B1 121.0(2) . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(2) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C55 119.5(2) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 C55 119.6(2) . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 118.0(2) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 C54 119.6(2) . . ?
C37 C36 C54 119.5(2) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 C32 122.4(2) . . ?
C36 C37 H37 118.8 . . ?
F13 C54 C36 112.5(2) . . ?
F15 C54 F13 101.7(2) . . ?
F15 C54 C36 112.7(2) . . ?
F14 C54 F13 106.3(3) . . ?
F14 C54 F15 108.7(3) . . ?
F14 C54 C36 114.1(2) . . ?
F16 C55 C34 112.2(3) . . ?
F18 C55 F16 105.8(3) . . ?
F18 C55 F17 106.8(3) . . ?
F18 C55 C34 113.2(2) . . ?
F17 C55 F16 105.0(3) . . ?
F17 C55 C34 113.2(3) . . ?
C26 B1 C44 109.20(17) . . ?
C38 B1 C26 105.43(18) . . ?
C38 B1 C44 111.54(18) . . ?
C38 B1 C32 111.66(18) . . ?
C32 B1 C26 114.70(18) . . ?
C32 B1 C44 104.43(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
Pd1 S1 C8 C9 40.50(19) . . . . ?
Pd1 S1 C7 C2 -175.5(2) . . . . ?
Pd1 S1 C7 C6 4.6(3) . . . . ?
Pd1 N1 C9 C8 2.4(3) . . . . ?
Pd1 N1 C9 C10 -177.93(18) . . . . ?
Pd1 N1 C13 C12 179.55(17) . . . . ?
Pd1 N1 C13 C14 5.4(3) . . . . ?
Pd1 N3 N2 C14 1.1(3) . . . . ?
Pd1 N3 N2 C15 172.27(15) . . . . ?
Pd1 N3 C21 C20 -169.48(18) . . . . ?
Pd1 N3 C21 C24 9.3(4) . . . . ?
S1 C7 C2 C3 178.0(2) . . . . ?
S1 C7 C6 C5 -178.8(2) . . . . ?
F11 C53 C42 C43 175.6(3) . . . . ?
F11 C53 C42 C41 -6.4(4) . . . . ?
F10 C53 C42 C43 -60.9(4) . . . . ?
F10 C53 C42 C41 117.1(3) . . . . ?
F12 C53 C42 C43 54.9(3) . . . . ?
F12 C53 C42 C41 -127.1(3) . . . . ?
N1 C9 C8 S1 -31.8(3) . . . . ?
N1 C9 C10 C11 -0.8(4) . . . . ?
N1 C13 C14 N2 -65.1(3) . . . . ?
N3 N2 C15 C20 -0.8(3) . . . . ?
N3 N2 C15 C16 177.0(2) . . . . ?
N3 C21 C20 C15 1.8(3) . . . . ?
N3 C21 C24 C23 85.7(3) . . . . ?
N3 C21 C24 C22 -156.5(3) . . . . ?
N3 C21 C24 C25 -38.4(4) . . . . ?
C9 N1 C13 C12 5.0(3) . . . . ?
C9 N1 C13 C14 -169.1(2) . . . . ?
C9 C10 C11 C12 3.2(4) . . . . ?
C8 S1 C7 C2 -76.9(2) . . . . ?
C8 S1 C7 C6 103.3(2) . . . . ?
C8 C9 C10 C11 178.8(2) . . . . ?
C7 S1 C8 C9 -70.4(2) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
C2 C7 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C6 C7 C2 C3 -2.1(4) . . . . ?
C10 C9 C8 S1 148.5(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 N1 -2.6(4) . . . . ?
C11 C12 C13 C14 170.9(2) . . . . ?
C12 C13 C14 N2 121.1(3) . . . . ?
C13 N1 C9 C8 177.0(2) . . . . ?
C13 N1 C9 C10 -3.3(4) . . . . ?
C13 C14 N2 N3 61.7(3) . . . . ?
C13 C14 N2 C15 -107.7(3) . . . . ?
C14 N2 C15 C20 169.3(2) . . . . ?
C14 N2 C15 C16 -12.9(4) . . . . ?
N2 N3 C21 C20 -2.2(3) . . . . ?
N2 N3 C21 C24 176.6(2) . . . . ?
N2 C15 C16 C18 -58.7(3) . . . . ?
N2 C15 C16 C17 65.4(3) . . . . ?
N2 C15 C16 C19 -176.5(3) . . . . ?
C21 N3 N2 C14 -169.3(2) . . . . ?
C21 N3 N2 C15 1.9(3) . . . . ?
C21 C20 C15 N2 -0.6(3) . . . . ?
C21 C20 C15 C16 -178.3(2) . . . . ?
C20 C21 C24 C23 -95.6(3) . . . . ?
C20 C21 C24 C22 22.1(4) . . . . ?
C20 C21 C24 C25 140.2(3) . . . . ?
C20 C15 C16 C18 118.6(3) . . . . ?
C20 C15 C16 C17 -117.2(3) . . . . ?
C20 C15 C16 C19 0.9(4) . . . . ?
C24 C21 C20 C15 -177.1(2) . . . . ?
C29 C30 C31 C26 2.1(4) . . . . ?
C29 C30 C57 F23 22.9(4) . . . . ?
C29 C30 C57 F22 -96.2(4) . . . . ?
C29 C30 C57 F24 142.6(3) . . . . ?
C29 C28 C27 C26 1.7(4) . . . . ?
C29 C28 C56 F19 113.7(3) . . . . ?
C29 C28 C56 F21 -6.3(4) . . . . ?
C29 C28 C56 F20 -127.5(3) . . . . ?
C30 C29 C28 C27 -1.3(4) . . . . ?
C30 C29 C28 C56 177.8(3) . . . . ?
C30 C31 C26 C27 -1.7(3) . . . . ?
C30 C31 C26 B1 -175.9(2) . . . . ?
C31 C30 C57 F23 -158.3(3) . . . . ?
C31 C30 C57 F22 82.6(4) . . . . ?
C31 C30 C57 F24 -38.6(4) . . . . ?
C31 C26 C27 C28 -0.2(3) . . . . ?
C31 C26 B1 C44 -144.7(2) . . . . ?
C31 C26 B1 C38 95.3(3) . . . . ?
C31 C26 B1 C32 -28.0(3) . . . . ?
C44 C49 C48 C50 -179.1(2) . . . . ?
C44 C49 C48 C47 2.0(3) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
C44 C45 C46 C51 -177.0(2) . . . . ?
C49 C44 C45 C46 0.8(3) . . . . ?
C49 C44 B1 C26 -143.2(2) . . . . ?
C49 C44 B1 C38 -27.0(3) . . . . ?
C49 C44 B1 C32 93.7(2) . . . . ?
C49 C48 C50 F1 52.6(3) . . . . ?
C49 C48 C50 F2 -66.9(3) . . . . ?
C49 C48 C50 F3 173.1(2) . . . . ?
C49 C48 C47 C46 0.1(3) . . . . ?
C50 C48 C47 C46 -178.7(2) . . . . ?
C53 C42 C43 C38 175.5(2) . . . . ?
C53 C42 C41 C40 -178.3(2) . . . . ?
C42 C43 C38 C39 4.0(3) . . . . ?
C42 C43 C38 B1 -178.5(2) . . . . ?
C43 C42 C41 C40 -0.4(4) . . . . ?
C43 C38 C39 C40 -2.8(3) . . . . ?
C43 C38 B1 C26 -96.1(2) . . . . ?
C43 C38 B1 C44 145.5(2) . . . . ?
C43 C38 B1 C32 29.0(3) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C38 C39 C40 C52 -177.7(2) . . . . ?
C39 C38 B1 C26 81.3(2) . . . . ?
C39 C38 B1 C44 -37.1(3) . . . . ?
C39 C38 B1 C32 -153.6(2) . . . . ?
C39 C40 C41 C42 1.6(4) . . . . ?
C39 C40 C52 F9 55.4(4) . . . . ?
C39 C40 C52 F7 -62.7(3) . . . . ?
C39 C40 C52 F8 176.5(3) . . . . ?
C41 C42 C43 C38 -2.5(4) . . . . ?
C41 C40 C52 F9 -122.4(3) . . . . ?
C41 C40 C52 F7 119.6(3) . . . . ?
C41 C40 C52 F8 -1.2(4) . . . . ?
C52 C40 C41 C42 179.3(2) . . . . ?
C57 C30 C31 C26 -176.7(2) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C28 C29 C30 C57 178.3(2) . . . . ?
C27 C26 B1 C44 41.2(3) . . . . ?
C27 C26 B1 C38 -78.8(2) . . . . ?
C27 C26 B1 C32 157.9(2) . . . . ?
C27 C28 C56 F19 -67.1(3) . . . . ?
C27 C28 C56 F21 172.9(2) . . . . ?
C27 C28 C56 F20 51.6(3) . . . . ?
C56 C28 C27 C26 -177.5(2) . . . . ?
C45 C44 C49 C48 -2.4(3) . . . . ?
C45 C44 B1 C26 41.6(3) . . . . ?
C45 C44 B1 C38 157.7(2) . . . . ?
C45 C44 B1 C32 -81.5(2) . . . . ?
C45 C46 C47 C48 -1.7(4) . . . . ?
C45 C46 C51 F5 -44.5(3) . . . . ?
C45 C46 C51 F4 -165.2(2) . . . . ?
C45 C46 C51 F6 73.7(3) . . . . ?
C47 C48 C50 F1 -128.5(2) . . . . ?
C47 C48 C50 F2 112.0(3) . . . . ?
C47 C48 C50 F3 -8.0(3) . . . . ?
C47 C46 C51 F5 137.2(2) . . . . ?
C47 C46 C51 F4 16.5(4) . . . . ?
C47 C46 C51 F6 -104.6(3) . . . . ?
C51 C46 C47 C48 176.6(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C32 C33 C34 C55 178.0(3) . . . . ?
C33 C32 C37 C36 2.1(3) . . . . ?
C33 C32 B1 C26 -32.0(3) . . . . ?
C33 C32 B1 C44 87.5(2) . . . . ?
C33 C32 B1 C38 -151.9(2) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C33 C34 C55 F16 -85.2(3) . . . . ?
C33 C34 C55 F18 155.2(3) . . . . ?
C33 C34 C55 F17 33.5(4) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C34 C35 C36 C54 -178.9(2) . . . . ?
C35 C34 C55 F16 93.0(3) . . . . ?
C35 C34 C55 F18 -26.7(4) . . . . ?
C35 C34 C55 F17 -148.4(3) . . . . ?
C35 C36 C37 C32 -1.0(4) . . . . ?
C35 C36 C54 F13 -148.7(3) . . . . ?
C35 C36 C54 F15 -34.5(4) . . . . ?
C35 C36 C54 F14 90.0(3) . . . . ?
C37 C32 C33 C34 -1.5(3) . . . . ?
C37 C32 B1 C26 154.3(2) . . . . ?
C37 C32 B1 C44 -86.2(2) . . . . ?
C37 C32 B1 C38 34.5(3) . . . . ?
C37 C36 C54 F13 33.1(4) . . . . ?
C37 C36 C54 F15 147.3(3) . . . . ?
C37 C36 C54 F14 -88.1(3) . . . . ?
C54 C36 C37 C32 177.2(2) . . . . ?
C55 C34 C35 C36 -176.8(3) . . . . ?
B1 C26 C27 C28 174.5(2) . . . . ?
B1 C44 C49 C48 -177.8(2) . . . . ?
B1 C44 C45 C46 176.4(2) . . . . ?
B1 C38 C39 C40 179.7(2) . . . . ?
B1 C32 C33 C34 -175.5(2) . . . . ?
B1 C32 C37 C36 176.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_15lm_kks91_a
_database_code_depnum_ccdc_archive 'CCDC 1428945'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-07-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 N3 Pd S, C32 H12 B F24, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H54 B F24 N3 O2 Pd S'
_chemical_formula_weight         1442.32
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   41.545(10)
_cell_length_b                   12.996(3)
_cell_length_c                   24.090(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.638(5)
_cell_angle_gamma                90
_cell_volume                     12584(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8938.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            112608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11593
_reflns_number_total             15192
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         15192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.024
_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)+(0.0647P)²+70.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1500
_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:
 C14(H14A,H14B), C8(H8A,H8B), C24(H24A,H24B), C26(H26A,H26B), C22(H22A,H22B),
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C16(H16), C4(H4), C6(H6), C2(H2), C3(H3),
 C5(H5), C41(H41), C57(H57), C33(H33), C31(H31), C55(H55), C53(H53), C45(H45),
 C39(H39), C37(H37), C49(H49), C47(H47), C29(H29)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.14536(2) 0.55205(2) 0.16415(2) 0.01954(8) Uani 1 1 d . . . . .
S1 S 0.16943(2) 0.63276(6) 0.10138(4) 0.02496(18) Uani 1 1 d . . . . .
N1 N 0.14101(6) 0.4258(2) 0.10644(11) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.11294(7) 0.3728(2) 0.20403(12) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.11438(7) 0.4786(2) 0.20657(12) 0.0222(6) Uani 1 1 d . . . . .
C19 C 0.07828(9) 0.2246(3) 0.22159(16) 0.0295(8) Uani 1 1 d . . . . .
H19A H 0.0751 0.1944 0.1833 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.0580 0.2155 0.2347 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.0969 0.1903 0.2484 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.14261(8) 0.4466(3) 0.05238(14) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.13811(9) 0.3688(3) 0.01132(15) 0.0288(8) Uani 1 1 d . . . . .
H10 H 0.1390 0.3839 -0.0269 0.035 Uiso 1 1 calc R . . . .
C11 C 0.13237(9) 0.2692(3) 0.02696(16) 0.0322(8) Uani 1 1 d . . . . .
H11 H 0.1289 0.2155 -0.0007 0.039 Uiso 1 1 calc R . . . .
C12 C 0.13178(9) 0.2482(3) 0.08350(16) 0.0274(7) Uani 1 1 d . . . . .
H12 H 0.1283 0.1802 0.0951 0.033 Uiso 1 1 calc R . . . .
C13 C 0.13645(8) 0.3288(3) 0.12230(14) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.15375(10) 0.6746(3) 0.21838(19) 0.0349(9) Uani 1 1 d . . . . .
H1A H 0.1760 0.7025 0.2208 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.1523 0.6526 0.2566 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.1370 0.7278 0.2039 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.08706(9) 0.5082(3) 0.22291(15) 0.0262(7) Uani 1 1 d . . . . .
C16 C 0.06891(9) 0.4216(3) 0.23137(15) 0.0281(8) Uani 1 1 d . . . . .
H16 H 0.0488 0.4215 0.2433 0.034 Uiso 1 1 calc R . . . .
C4 C 0.27709(10) 0.5357(4) 0.1214(2) 0.0405(10) Uani 1 1 d . . . . .
H4 H 0.2995 0.5157 0.1246 0.049 Uiso 1 1 calc R . . . .
C15 C 0.08569(8) 0.3365(3) 0.21918(14) 0.0242(7) Uani 1 1 d . . . . .
C6 C 0.23070(10) 0.6457(3) 0.08061(18) 0.0350(9) Uani 1 1 d . . . . .
H6 H 0.2214 0.7020 0.0568 0.042 Uiso 1 1 calc R . . . .
C2 C 0.22513(9) 0.5103(3) 0.14649(16) 0.0284(7) Uani 1 1 d . . . . .
H2 H 0.2120 0.4741 0.1671 0.034 Uiso 1 1 calc R . . . .
C7 C 0.21143(8) 0.5910(3) 0.11041(15) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.25815(9) 0.4830(3) 0.15219(18) 0.0361(9) Uani 1 1 d . . . . .
H3 H 0.2678 0.4284 0.1771 0.043 Uiso 1 1 calc R . . . .
C14 C 0.13820(8) 0.3140(3) 0.18544(14) 0.0206(6) Uani 1 1 d . . . . .
H14A H 0.1354 0.2400 0.1928 0.025 Uiso 1 1 calc R . . . .
H14B H 0.1605 0.3351 0.2084 0.025 Uiso 1 1 calc R . . . .
C18 C 0.07843(11) 0.6191(3) 0.2284(2) 0.0383(9) Uani 1 1 d . . . . .
H18A H 0.0934 0.6484 0.2629 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.0554 0.6244 0.2315 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.0808 0.6571 0.1945 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.14777(9) 0.5578(3) 0.03872(15) 0.0273(7) Uani 1 1 d . . . . .
H8A H 0.1258 0.5897 0.0219 0.033 Uiso 1 1 calc R . . . .
H8B H 0.1608 0.5606 0.0095 0.033 Uiso 1 1 calc R . . . .
C5 C 0.26357(10) 0.6169(4) 0.0862(2) 0.0423(10) Uani 1 1 d . . . . .
H5 H 0.2768 0.6531 0.0657 0.051 Uiso 1 1 calc R . . . .
F6 F 0.01912(8) 0.3238(3) 0.40863(18) 0.0914(13) Uani 1 1 d . . . . .
F24 F 0.19225(10) 0.1107(2) 0.54688(15) 0.0904(14) Uani 1 1 d . . . . .
F10 F 0.00683(8) -0.0250(3) 0.1753(2) 0.122(2) Uani 1 1 d . . . . .
F23 F 0.23534(7) 0.0188(4) 0.55727(14) 0.0897(14) Uani 1 1 d . . . . .
F12 F 0.01262(8) -0.1766(3) 0.19056(16) 0.1013(16) Uani 1 1 d . . . . .
F18 F 0.00823(6) -0.1149(2) 0.52406(11) 0.0493(7) Uani 1 1 d . . . . .
F11 F 0.02517(7) -0.1164(4) 0.11905(12) 0.1101(19) Uani 1 1 d . . . . .
F14 F 0.02605(10) -0.4375(2) 0.40909(15) 0.0745(11) Uani 1 1 d . . . . .
F19 F 0.17732(7) -0.3593(2) 0.39375(14) 0.0602(8) Uani 1 1 d . . . A 1
F5 F -0.00031(6) 0.2044(2) 0.35452(17) 0.0682(10) Uani 1 1 d . . . . .
F3 F 0.13542(7) 0.43594(18) 0.37563(15) 0.0584(8) Uani 1 1 d . . . . .
F22 F 0.19779(10) -0.0233(3) 0.59652(12) 0.0718(10) Uani 1 1 d . . . . .
F21 F 0.22403(10) -0.2790(3) 0.3999(2) 0.0987(15) Uani 1 1 d . . . B 1
F16 F 0.05225(9) -0.1815(3) 0.57233(12) 0.0887(14) Uani 1 1 d . . . . .
F8 F 0.14533(8) -0.0803(4) 0.14360(14) 0.0898(14) Uani 1 1 d . . . . .
F13 F 0.02530(10) -0.3803(2) 0.32684(13) 0.0731(10) Uani 1 1 d . . . . .
F7 F 0.15363(9) 0.0646(2) 0.1866(2) 0.0916(14) Uani 1 1 d . . . . .
F9 F 0.17711(6) -0.0691(2) 0.22527(13) 0.0568(8) Uani 1 1 d . . . . .
F20 F 0.21356(8) -0.3480(2) 0.47200(16) 0.0718(9) Uani 1 1 d . . . C 1
F17 F 0.05098(11) -0.0232(3) 0.54733(15) 0.1015(17) Uani 1 1 d . . . . .
F15 F 0.07003(8) -0.4338(2) 0.3787(2) 0.0895(14) Uani 1 1 d . . . . .
F4 F 0.01463(8) 0.3455(4) 0.3218(2) 0.1156(19) Uani 1 1 d . . . . .
F2 F 0.15585(7) 0.3200(2) 0.33018(11) 0.0491(7) Uani 1 1 d . . . . .
F1 F 0.16877(5) 0.32185(18) 0.42191(10) 0.0373(5) Uani 1 1 d . . . . .
C48 C 0.18620(8) -0.0466(3) 0.49674(15) 0.0254(7) Uani 1 1 d . . . . .
C42 C 0.04061(10) -0.1160(3) 0.52951(15) 0.0325(8) Uani 1 1 d . . . . .
C41 C 0.06757(8) -0.0811(3) 0.44888(13) 0.0193(6) Uani 1 1 d . . . . .
H41 H 0.0727 -0.0141 0.4643 0.023 Uiso 1 1 calc R . . . .
C58 C 0.14856(9) -0.0337(3) 0.19347(15) 0.0260(7) Uani 1 1 d . . . . .
C50 C 0.20293(9) 0.0149(3) 0.54874(16) 0.0319(8) Uani 1 1 d . . . . .
C59 C 0.02726(8) -0.0991(3) 0.17196(15) 0.0267(7) Uani 1 1 d . . . . .
C56 C 0.11963(8) -0.0511(2) 0.21882(14) 0.0198(6) Uani 1 1 d . . . . .
C32 C 0.11454(8) 0.2659(2) 0.37509(13) 0.0197(6) Uani 1 1 d . . . . .
C57 C 0.12442(8) -0.0450(2) 0.27841(13) 0.0189(6) Uani 1 1 d . . . . .
H57 H 0.1462 -0.0328 0.3018 0.023 Uiso 1 1 calc R . . . .
C36 C 0.07766(7) -0.1092(2) 0.39971(13) 0.0166(6) Uani 1 1 d . . . . .
C54 C 0.06175(8) -0.0805(2) 0.20844(13) 0.0187(6) Uani 1 1 d . . . . .
C51 C 0.19981(10) -0.2950(4) 0.4242(2) 0.0478(11) Uani 1 1 d . . . . .
C34 C 0.02261(9) 0.2752(3) 0.36087(18) 0.0330(8) Uani 1 1 d . . . . .
C46 C 0.18472(9) -0.1940(3) 0.43689(18) 0.0335(8) Uani 1 1 d . . . . .
C30 C 0.05729(8) 0.2343(3) 0.36795(14) 0.0217(7) Uani 1 1 d . . . . .
C33 C 0.12042(8) 0.1596(2) 0.37760(13) 0.0179(6) Uani 1 1 d . . . . .
H33 H 0.1423 0.1355 0.3800 0.021 Uiso 1 1 calc R . . . .
C31 C 0.08292(8) 0.3045(3) 0.37060(14) 0.0218(6) Uani 1 1 d . . . . .
H31 H 0.0789 0.3765 0.3694 0.026 Uiso 1 1 calc R . . . .
C55 C 0.08819(8) -0.0689(2) 0.18301(14) 0.0198(6) Uani 1 1 d . . . . .
H55 H 0.0848 -0.0731 0.1426 0.024 Uiso 1 1 calc R . . . .
C28 C 0.09529(8) 0.0878(2) 0.37670(12) 0.0164(6) Uani 1 1 d . . . . .
C40 C 0.05026(8) -0.1480(3) 0.47580(14) 0.0218(7) Uani 1 1 d . . . . .
C44 C 0.13954(8) -0.0677(2) 0.41181(13) 0.0178(6) Uani 1 1 d . . . . .
C35 C 0.14326(9) 0.3361(3) 0.37543(16) 0.0277(7) Uani 1 1 d . . . . .
C53 C 0.06660(8) -0.0735(2) 0.26766(13) 0.0177(6) Uani 1 1 d . . . . .
H53 H 0.0480 -0.0806 0.2835 0.021 Uiso 1 1 calc R . . . .
C45 C 0.15495(8) -0.1585(3) 0.40033(15) 0.0237(7) Uani 1 1 d . . . . .
H45 H 0.1450 -0.1969 0.3669 0.028 Uiso 1 1 calc R . . . .
C39 C 0.04165(8) -0.2459(3) 0.45422(14) 0.0240(7) Uani 1 1 d . . . . .
H39 H 0.0295 -0.2913 0.4724 0.029 Uiso 1 1 calc R . . . .
C43 C 0.04321(10) -0.3817(3) 0.38122(18) 0.0319(8) Uani 1 1 d . . . . .
C37 C 0.06914(8) -0.2086(2) 0.37916(14) 0.0202(6) Uani 1 1 d . . . . .
H37 H 0.0757 -0.2314 0.3462 0.024 Uiso 1 1 calc R . . . .
C38 C 0.05117(8) -0.2757(2) 0.40560(14) 0.0221(7) Uani 1 1 d . . . . .
C49 C 0.15582(8) -0.0141(3) 0.46162(13) 0.0189(6) Uani 1 1 d . . . . .
H49 H 0.1458 0.0463 0.4718 0.023 Uiso 1 1 calc R . . . .
C47 C 0.20084(9) -0.1372(3) 0.48484(18) 0.0343(9) Uani 1 1 d . . . . .
H47 H 0.2214 -0.1599 0.5089 0.041 Uiso 1 1 calc R . . . .
C29 C 0.06322(8) 0.1285(2) 0.37136(13) 0.0187(6) Uani 1 1 d . . . . .
H29 H 0.0452 0.0828 0.3701 0.022 Uiso 1 1 calc R . . . .
C52 C 0.09817(7) -0.0562(2) 0.30465(13) 0.0172(6) Uani 1 1 d . . . . .
B1 B 0.10239(8) -0.0360(3) 0.37320(15) 0.0164(6) Uani 1 1 d . . . . .
O2 O 0.07445(7) 0.6412(2) 0.04405(12) 0.0384(7) Uani 1 1 d . . . . .
C24 C 0.06913(14) 0.7500(4) 0.0405(3) 0.0599(14) Uani 1 1 d . . . . .
H24A H 0.0645 0.7754 0.0764 0.072 Uiso 1 1 calc R . . . .
H24B H 0.0496 0.7659 0.0084 0.072 Uiso 1 1 calc R . . . .
C25 C 0.09938(12) 0.8023(3) 0.03093(19) 0.0462(11) Uani 1 1 d . . . . .
H25A H 0.1037 0.7775 -0.0049 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.1186 0.7870 0.0630 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.0957 0.8768 0.0285 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.05402(10) 0.4743(4) 0.0605(2) 0.0457(11) Uani 1 1 d . . . . .
H27A H 0.0615 0.4478 0.0278 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.0341 0.4367 0.0637 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.0717 0.4652 0.0957 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.04591(11) 0.5867(4) 0.0516(2) 0.0506(12) Uani 1 1 d . . . . .
H26A H 0.0271 0.5959 0.0173 0.061 Uiso 1 1 calc R . . . .
H26B H 0.0392 0.6144 0.0853 0.061 Uiso 1 1 calc R . . . .
O1 O 0.27981(6) 0.8423(2) 0.24944(11) 0.0297(6) Uani 1 1 d . . . . .
C22 C 0.26260(12) 0.7502(4) 0.2545(2) 0.0514(12) Uani 1 1 d . . . . .
H22A H 0.2655 0.7001 0.2251 0.062 Uiso 1 1 calc R . . . .
H22B H 0.2385 0.7645 0.2482 0.062 Uiso 1 1 calc R . . . .
C21 C 0.28814(10) 0.9868(3) 0.19461(18) 0.0383(9) Uani 1 1 d . . . . .
H21A H 0.2811 1.0194 0.1568 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.3119 0.9701 0.2028 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.2843 1.0341 0.2239 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.26862(10) 0.8904(4) 0.19504(18) 0.0407(10) Uani 1 1 d . . . . .
H20A H 0.2446 0.9069 0.1877 0.049 Uiso 1 1 calc R . . . .
H20B H 0.2717 0.8433 0.1645 0.049 Uiso 1 1 calc R . . . .
C23 C 0.27616(11) 0.7060(4) 0.3134(2) 0.0520(13) Uani 1 1 d . . . . .
H23A H 0.2640 0.6430 0.3174 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.2735 0.7562 0.3423 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.2998 0.6898 0.3189 0.078 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
Pd1 S1 2.2697(9) . ?
Pd1 N1 2.129(3) . ?
Pd1 N3 2.068(3) . ?
Pd1 C1 2.034(4) . ?
S1 C7 1.787(3) . ?
S1 C8 1.831(4) . ?
N1 C9 1.348(4) . ?
N1 C13 1.344(4) . ?
N2 N3 1.377(4) . ?
N2 C15 1.359(4) . ?
N2 C14 1.458(4) . ?
N3 C17 1.348(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C15 1.491(5) . ?
C9 C10 1.393(5) . ?
C9 C8 1.510(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 C14 1.517(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 C16 1.398(5) . ?
C17 C18 1.500(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(6) . ?
C4 C5 1.382(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C6 C5 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C7 1.389(5) . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5 0.9500 . ?
F6 C34 1.352(5) . ?
F24 C50 1.320(5) . ?
F10 C59 1.300(5) . ?
F23 C50 1.311(5) . ?
F12 C59 1.312(5) . ?
F18 C42 1.318(4) . ?
F11 C59 1.275(4) . ?
F14 C43 1.314(5) . ?
F19 C51 1.328(5) . ?
F5 C34 1.305(5) . ?
F3 C35 1.338(4) . ?
F22 C50 1.319(5) . ?
F21 C51 1.302(6) . ?
F16 C42 1.330(5) . ?
F8 C58 1.322(5) . ?
F13 C43 1.333(5) . ?
F7 C58 1.312(4) . ?
F9 C58 1.321(4) . ?
F20 C51 1.339(6) . ?
F17 C42 1.316(5) . ?
F15 C43 1.318(5) . ?
F4 C34 1.294(5) . ?
F2 C35 1.339(4) . ?
F1 C35 1.346(4) . ?
C48 C50 1.500(5) . ?
C48 C49 1.395(4) . ?
C48 C47 1.388(5) . ?
C42 C40 1.507(5) . ?
C41 H41 0.9500 . ?
C41 C36 1.401(4) . ?
C41 C40 1.389(5) . ?
C58 C56 1.496(5) . ?
C59 C54 1.499(4) . ?
C56 C57 1.401(4) . ?
C56 C55 1.391(4) . ?
C32 C33 1.401(4) . ?
C32 C31 1.384(5) . ?
C32 C35 1.501(5) . ?
C57 H57 0.9500 . ?
C57 C52 1.400(4) . ?
C36 C37 1.396(4) . ?
C36 B1 1.643(5) . ?
C54 C55 1.394(4) . ?
C54 C53 1.392(4) . ?
C51 C46 1.520(6) . ?
C34 C30 1.504(5) . ?
C46 C45 1.402(5) . ?
C46 C47 1.392(6) . ?
C30 C31 1.391(5) . ?
C30 C29 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C28 1.397(4) . ?
C31 H31 0.9500 . ?
C55 H55 0.9500 . ?
C28 C29 1.409(4) . ?
C28 B1 1.642(5) . ?
C40 C39 1.387(5) . ?
C44 C45 1.402(4) . ?
C44 C49 1.404(4) . ?
C44 B1 1.640(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.405(4) . ?
C45 H45 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.383(5) . ?
C43 C38 1.502(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(5) . ?
C49 H49 0.9500 . ?
C47 H47 0.9500 . ?
C29 H29 0.9500 . ?
C52 B1 1.637(5) . ?
O2 C24 1.430(6) . ?
O2 C26 1.432(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.497(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.501(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O1 C22 1.415(5) . ?
O1 C20 1.420(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.494(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 S1 84.27(8) . . ?
N3 Pd1 S1 167.57(8) . . ?
N3 Pd1 N1 90.36(11) . . ?
C1 Pd1 S1 91.90(13) . . ?
C1 Pd1 N1 174.81(14) . . ?
C1 Pd1 N3 94.07(14) . . ?
C7 S1 Pd1 111.08(12) . . ?
C7 S1 C8 101.55(17) . . ?
C8 S1 Pd1 95.49(12) . . ?
C9 N1 Pd1 117.4(2) . . ?
C13 N1 Pd1 122.1(2) . . ?
C13 N1 C9 120.5(3) . . ?
N3 N2 C14 120.8(3) . . ?
C15 N2 N3 111.4(3) . . ?
C15 N2 C14 127.8(3) . . ?
N2 N3 Pd1 117.7(2) . . ?
C17 N3 Pd1 133.5(2) . . ?
C17 N3 N2 105.5(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
N1 C9 C10 120.7(3) . . ?
N1 C9 C8 116.5(3) . . ?
C10 C9 C8 122.7(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.8 . . ?
N1 C13 C12 121.6(3) . . ?
N1 C13 C14 115.5(3) . . ?
C12 C13 C14 122.9(3) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C17 C16 109.8(3) . . ?
N3 C17 C18 122.5(3) . . ?
C16 C17 C18 127.7(3) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 C17 107.1(3) . . ?
C15 C16 H16 126.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
N2 C15 C19 122.9(3) . . ?
N2 C15 C16 106.2(3) . . ?
C16 C15 C19 130.9(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(4) . . ?
C7 C2 H2 120.2 . . ?
C7 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C6 C7 S1 116.9(3) . . ?
C2 C7 S1 122.6(3) . . ?
C2 C7 C6 120.5(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
N2 C14 C13 112.7(3) . . ?
N2 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C8 H8A 108.9 . . ?
S1 C8 H8B 108.9 . . ?
C9 C8 S1 113.4(2) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C49 C48 C50 120.2(3) . . ?
C47 C48 C50 119.3(3) . . ?
C47 C48 C49 120.5(3) . . ?
F18 C42 F16 104.3(3) . . ?
F18 C42 C40 113.8(3) . . ?
F16 C42 C40 111.5(3) . . ?
F17 C42 F18 105.3(4) . . ?
F17 C42 F16 108.0(4) . . ?
F17 C42 C40 113.4(3) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C36 122.2(3) . . ?
F8 C58 C56 113.2(3) . . ?
F7 C58 F8 108.3(4) . . ?
F7 C58 F9 105.3(3) . . ?
F7 C58 C56 111.7(3) . . ?
F9 C58 F8 103.7(3) . . ?
F9 C58 C56 114.0(3) . . ?
F24 C50 C48 113.2(3) . . ?
F23 C50 F24 107.0(4) . . ?
F23 C50 F22 105.3(4) . . ?
F23 C50 C48 113.1(3) . . ?
F22 C50 F24 104.9(4) . . ?
F22 C50 C48 112.7(3) . . ?
F10 C59 F12 100.4(4) . . ?
F10 C59 C54 112.7(3) . . ?
F12 C59 C54 112.4(3) . . ?
F11 C59 F10 108.2(4) . . ?
F11 C59 F12 106.6(4) . . ?
F11 C59 C54 115.3(3) . . ?
C57 C56 C58 119.3(3) . . ?
C55 C56 C58 119.8(3) . . ?
C55 C56 C57 120.9(3) . . ?
C33 C32 C35 118.0(3) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 C35 121.2(3) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 C56 122.1(3) . . ?
C52 C57 H57 118.9 . . ?
C41 C36 B1 121.9(3) . . ?
C37 C36 C41 115.9(3) . . ?
C37 C36 B1 121.7(3) . . ?
C55 C54 C59 120.1(3) . . ?
C53 C54 C59 118.7(3) . . ?
C53 C54 C55 121.1(3) . . ?
F19 C51 F20 103.9(4) . . ?
F19 C51 C46 112.7(3) . . ?
F21 C51 F19 111.6(4) . . ?
F21 C51 F20 105.0(4) . . ?
F21 C51 C46 110.9(4) . . ?
F20 C51 C46 112.3(4) . . ?
F6 C34 C30 112.0(3) . . ?
F5 C34 F6 101.4(4) . . ?
F5 C34 C30 114.5(3) . . ?
F4 C34 F6 103.1(4) . . ?
F4 C34 F5 111.5(4) . . ?
F4 C34 C30 113.2(3) . . ?
C45 C46 C51 120.1(3) . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 C45 120.6(3) . . ?
C31 C30 C34 118.3(3) . . ?
C31 C30 C29 121.4(3) . . ?
C29 C30 C34 120.3(3) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 C32 122.5(3) . . ?
C28 C33 H33 118.8 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C56 C55 C54 117.8(3) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
C33 C28 C29 115.9(3) . . ?
C33 C28 B1 120.8(3) . . ?
C29 C28 B1 122.8(3) . . ?
C41 C40 C42 120.6(3) . . ?
C39 C40 C42 118.4(3) . . ?
C39 C40 C41 121.0(3) . . ?
C45 C44 C49 116.1(3) . . ?
C45 C44 B1 120.7(3) . . ?
C49 C44 B1 122.8(3) . . ?
F3 C35 F2 107.5(3) . . ?
F3 C35 F1 105.8(3) . . ?
F3 C35 C32 113.3(3) . . ?
F2 C35 F1 105.6(3) . . ?
F2 C35 C32 112.0(3) . . ?
F1 C35 C32 112.3(3) . . ?
C54 C53 H53 119.0 . . ?
C54 C53 C52 122.0(3) . . ?
C52 C53 H53 119.0 . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.8(3) . . ?
C44 C45 H45 119.1 . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.2(3) . . ?
C38 C39 H39 120.9 . . ?
F14 C43 F13 105.7(4) . . ?
F14 C43 F15 108.3(4) . . ?
F14 C43 C38 113.6(3) . . ?
F13 C43 C38 112.6(3) . . ?
F15 C43 F13 103.3(4) . . ?
F15 C43 C38 112.6(3) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.1(3) . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C43 120.4(3) . . ?
C39 C38 C37 120.7(3) . . ?
C37 C38 C43 118.9(3) . . ?
C48 C49 C44 122.3(3) . . ?
C48 C49 H49 118.8 . . ?
C44 C49 H49 118.8 . . ?
C48 C47 C46 118.5(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C57 C52 C53 116.1(3) . . ?
C57 C52 B1 122.8(3) . . ?
C53 C52 B1 120.7(3) . . ?
C28 B1 C36 114.1(3) . . ?
C44 B1 C36 103.0(2) . . ?
C44 B1 C28 111.8(2) . . ?
C52 B1 C36 112.4(2) . . ?
C52 B1 C28 103.5(2) . . ?
C52 B1 C44 112.2(3) . . ?
C24 O2 C26 112.1(4) . . ?
O2 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
O2 C24 C25 109.6(4) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
O2 C26 C27 109.7(4) . . ?
O2 C26 H26A 109.7 . . ?
O2 C26 H26B 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C22 O1 C20 113.4(3) . . ?
O1 C22 H22A 109.9 . . ?
O1 C22 H22B 109.9 . . ?
O1 C22 C23 109.1(4) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
O1 C20 C21 108.9(3) . . ?
O1 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 S1 C7 C6 -170.6(3) . . . . ?
Pd1 S1 C7 C2 7.5(4) . . . . ?
Pd1 S1 C8 C9 -36.3(2) . . . . ?
Pd1 N1 C9 C10 -176.4(2) . . . . ?
Pd1 N1 C9 C8 0.7(4) . . . . ?
Pd1 N1 C13 C12 176.3(2) . . . . ?
Pd1 N1 C13 C14 -6.1(4) . . . . ?
Pd1 N3 C17 C16 158.8(3) . . . . ?
Pd1 N3 C17 C18 -19.4(5) . . . . ?
N1 C9 C10 C11 -0.8(5) . . . . ?
N1 C9 C8 S1 26.7(4) . . . . ?
N1 C13 C14 N2 60.8(4) . . . . ?
N2 N3 C17 C16 0.9(4) . . . . ?
N2 N3 C17 C18 -177.3(3) . . . . ?
N3 N2 C15 C19 -178.5(3) . . . . ?
N3 N2 C15 C16 0.5(4) . . . . ?
N3 N2 C14 C13 -68.6(4) . . . . ?
N3 C17 C16 C15 -0.6(4) . . . . ?
C9 N1 C13 C12 -2.9(5) . . . . ?
C9 N1 C13 C14 174.7(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C9 C8 S1 -156.2(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 N1 0.9(5) . . . . ?
C11 C12 C13 C14 -176.5(3) . . . . ?
C12 C13 C14 N2 -121.6(3) . . . . ?
C13 N1 C9 C10 2.9(5) . . . . ?
C13 N1 C9 C8 180.0(3) . . . . ?
C17 C16 C15 N2 0.0(4) . . . . ?
C17 C16 C15 C19 179.0(4) . . . . ?
C15 N2 N3 Pd1 -163.0(2) . . . . ?
C15 N2 N3 C17 -0.9(4) . . . . ?
C15 N2 C14 C13 109.7(4) . . . . ?
C7 S1 C8 C9 76.6(3) . . . . ?
C7 C6 C5 C4 -0.8(7) . . . . ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C2 C7 S1 -178.9(3) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C14 N2 N3 Pd1 15.6(4) . . . . ?
C14 N2 N3 C17 177.7(3) . . . . ?
C14 N2 C15 C19 3.1(5) . . . . ?
C14 N2 C15 C16 -177.9(3) . . . . ?
C18 C17 C16 C15 177.5(4) . . . . ?
C8 S1 C7 C6 88.9(3) . . . . ?
C8 S1 C7 C2 -93.1(3) . . . . ?
C8 C9 C10 C11 -177.8(3) . . . . ?
C5 C4 C3 C2 1.6(7) . . . . ?
C5 C6 C7 S1 179.8(3) . . . . ?
C5 C6 C7 C2 1.7(6) . . . . ?
F6 C34 C30 C31 -70.2(5) . . . . ?
F6 C34 C30 C29 110.2(4) . . . . ?
F10 C59 C54 C55 -116.2(4) . . . . ?
F10 C59 C54 C53 62.8(5) . . . . ?
F12 C59 C54 C55 131.2(4) . . . . ?
F12 C59 C54 C53 -49.8(5) . . . . ?
F18 C42 C40 C41 118.5(4) . . . . ?
F18 C42 C40 C39 -61.9(5) . . . . ?
F11 C59 C54 C55 8.7(6) . . . . ?
F11 C59 C54 C53 -172.3(4) . . . . ?
F14 C43 C38 C39 2.3(5) . . . . ?
F14 C43 C38 C37 -179.4(4) . . . . ?
F19 C51 C46 C45 -25.6(6) . . . . ?
F19 C51 C46 C47 154.7(4) . . . . ?
F5 C34 C30 C31 175.2(4) . . . . ?
F5 C34 C30 C29 -4.4(5) . . . . ?
F21 C51 C46 C45 100.3(5) . . . . ?
F21 C51 C46 C47 -79.3(6) . . . . ?
F16 C42 C40 C41 -123.8(4) . . . . ?
F16 C42 C40 C39 55.7(5) . . . . ?
F8 C58 C56 C57 154.0(4) . . . . ?
F8 C58 C56 C55 -28.6(5) . . . . ?
F13 C43 C38 C39 122.3(4) . . . . ?
F13 C43 C38 C37 -59.4(5) . . . . ?
F7 C58 C56 C57 -83.5(4) . . . . ?
F7 C58 C56 C55 94.0(4) . . . . ?
F9 C58 C56 C57 35.7(5) . . . . ?
F9 C58 C56 C55 -146.9(3) . . . . ?
F20 C51 C46 C45 -142.5(4) . . . . ?
F20 C51 C46 C47 37.8(6) . . . . ?
F17 C42 C40 C41 -1.8(5) . . . . ?
F17 C42 C40 C39 177.8(4) . . . . ?
F15 C43 C38 C39 -121.3(4) . . . . ?
F15 C43 C38 C37 57.0(5) . . . . ?
F4 C34 C30 C31 45.8(5) . . . . ?
F4 C34 C30 C29 -133.8(4) . . . . ?
C42 C40 C39 C38 -178.7(3) . . . . ?
C41 C36 C37 C38 0.9(4) . . . . ?
C41 C36 B1 C28 -38.0(4) . . . . ?
C41 C36 B1 C44 83.5(3) . . . . ?
C41 C36 B1 C52 -155.5(3) . . . . ?
C41 C40 C39 C38 0.9(5) . . . . ?
C58 C56 C57 C52 177.3(3) . . . . ?
C58 C56 C55 C54 -177.4(3) . . . . ?
C50 C48 C49 C44 178.6(3) . . . . ?
C50 C48 C47 C46 179.1(4) . . . . ?
C59 C54 C55 C56 179.6(3) . . . . ?
C59 C54 C53 C52 179.9(3) . . . . ?
C56 C57 C52 C53 -0.4(5) . . . . ?
C56 C57 C52 B1 -172.6(3) . . . . ?
C32 C33 C28 C29 1.8(4) . . . . ?
C32 C33 C28 B1 173.8(3) . . . . ?
C57 C56 C55 C54 0.0(5) . . . . ?
C57 C52 B1 C36 -148.8(3) . . . . ?
C57 C52 B1 C28 87.5(3) . . . . ?
C57 C52 B1 C44 -33.2(4) . . . . ?
C36 C41 C40 C42 178.4(3) . . . . ?
C36 C41 C40 C39 -1.2(5) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C36 C37 C38 C43 -179.5(3) . . . . ?
C54 C53 C52 C57 0.9(5) . . . . ?
C54 C53 C52 B1 173.4(3) . . . . ?
C51 C46 C45 C44 177.4(4) . . . . ?
C51 C46 C47 C48 -178.1(4) . . . . ?
C34 C30 C31 C32 -177.8(3) . . . . ?
C34 C30 C29 C28 178.6(3) . . . . ?
C33 C32 C31 C30 -0.8(5) . . . . ?
C33 C32 C35 F3 -177.0(3) . . . . ?
C33 C32 C35 F2 61.2(4) . . . . ?
C33 C32 C35 F1 -57.3(4) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C33 C28 B1 C36 154.9(3) . . . . ?
C33 C28 B1 C44 38.4(4) . . . . ?
C33 C28 B1 C52 -82.5(3) . . . . ?
C31 C32 C33 C28 -1.1(5) . . . . ?
C31 C32 C35 F3 5.0(5) . . . . ?
C31 C32 C35 F2 -116.8(4) . . . . ?
C31 C32 C35 F1 124.7(3) . . . . ?
C31 C30 C29 C28 -1.1(5) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C55 C54 C53 C52 -1.1(5) . . . . ?
C40 C41 C36 C37 0.3(4) . . . . ?
C40 C41 C36 B1 -171.5(3) . . . . ?
C40 C39 C38 C43 178.5(3) . . . . ?
C40 C39 C38 C37 0.3(5) . . . . ?
C35 C32 C33 C28 -179.1(3) . . . . ?
C35 C32 C31 C30 177.1(3) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C53 C52 B1 C36 39.3(4) . . . . ?
C53 C52 B1 C28 -84.4(3) . . . . ?
C53 C52 B1 C44 154.8(3) . . . . ?
C45 C46 C47 C48 2.2(6) . . . . ?
C45 C44 C49 C48 2.4(5) . . . . ?
C45 C44 B1 C36 78.7(3) . . . . ?
C45 C44 B1 C28 -158.2(3) . . . . ?
C45 C44 B1 C52 -42.4(4) . . . . ?
C37 C36 B1 C28 150.7(3) . . . . ?
C37 C36 B1 C44 -87.8(3) . . . . ?
C37 C36 B1 C52 33.1(4) . . . . ?
C49 C48 C50 F24 -19.6(5) . . . . ?
C49 C48 C50 F23 -141.5(4) . . . . ?
C49 C48 C50 F22 99.2(4) . . . . ?
C49 C48 C47 C46 0.7(6) . . . . ?
C49 C44 C45 C46 0.6(5) . . . . ?
C49 C44 B1 C36 -93.2(3) . . . . ?
C49 C44 B1 C28 29.8(4) . . . . ?
C49 C44 B1 C52 145.7(3) . . . . ?
C47 C48 C50 F24 162.0(4) . . . . ?
C47 C48 C50 F23 40.1(6) . . . . ?
C47 C48 C50 F22 -79.2(5) . . . . ?
C47 C48 C49 C44 -3.1(5) . . . . ?
C47 C46 C45 C44 -2.9(6) . . . . ?
C29 C30 C31 C32 1.9(5) . . . . ?
C29 C28 B1 C36 -33.7(4) . . . . ?
C29 C28 B1 C44 -150.2(3) . . . . ?
C29 C28 B1 C52 88.8(3) . . . . ?
B1 C36 C37 C38 172.7(3) . . . . ?
B1 C28 C29 C30 -172.6(3) . . . . ?
B1 C44 C45 C46 -171.9(3) . . . . ?
B1 C44 C49 C48 174.7(3) . . . . ?
C24 O2 C26 C27 -174.8(4) . . . . ?
C26 O2 C24 C25 -178.4(4) . . . . ?
C22 O1 C20 C21 179.5(4) . . . . ?
C20 O1 C22 C23 -179.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_15lm_kks78
_database_code_depnum_ccdc_archive 'CCDC 1428946'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H34 N3 Pd Se, C32 H12 B F24'
_chemical_formula_sum            'C57 H46 B F24 N3 Pd Se'
_chemical_formula_weight         1425.14
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.922(3)
_cell_length_b                   21.107(4)
_cell_length_c                   21.915(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.167(5)
_cell_angle_gamma                90
_cell_volume                     5968(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8800.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47324
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.340
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.948
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7877
_reflns_number_total             13654
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         13654
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.099
_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)+(0.0904P)²+6.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2023
_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. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3),
 C20(H20), C39(H39), C31(H31), C33(H33), C37(H37), C35(H35), C45(H45), C47(H47),
  C49(H49), C27(H27), C29(H29), C43(H43), C41(H41)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd1 Pd 1.05298(4) 0.83712(2) 0.03091(2) 0.02621(13) Uani 1 1 d . . . . .
Se1 Se 0.98427(6) 0.73949(3) 0.06363(3) 0.0409(2) Uani 1 1 d . . . . .
F19 F 0.3981(6) 1.1623(3) 0.2919(3) 0.125(2) Uani 1 1 d . U . . .
F17 F 0.6168(4) 0.97418(17) 0.53027(15) 0.0500(11) Uani 1 1 d . . . . .
F9 F 0.4640(4) 0.7871(3) 0.04518(18) 0.0796(17) Uani 1 1 d . . . . .
F8 F 0.3823(4) 0.8679(2) 0.0711(2) 0.0742(15) Uani 1 1 d . . . . .
F12 F 0.8437(4) 0.8304(3) 0.2003(3) 0.0832(17) Uani 1 1 d . . . . .
F11 F 0.7971(3) 0.7470(2) 0.2431(2) 0.0582(12) Uani 1 1 d . . . . .
F10 F 0.7933(4) 0.7507(3) 0.1463(2) 0.098(2) Uani 1 1 d . U . . .
F1 F 0.2233(4) 0.7162(2) 0.2781(3) 0.0749(15) Uani 1 1 d . . . . .
F3 F 0.1195(4) 0.7717(2) 0.2232(2) 0.0774(14) Uani 1 1 d . U . . .
F2 F 0.0872(4) 0.7446(2) 0.3128(2) 0.0764(16) Uani 1 1 d . . . . .
F4 F 0.0414(3) 0.9740(2) 0.3709(3) 0.0709(15) Uani 1 1 d . . . . .
F6 F 0.1737(4) 1.0330(2) 0.3776(3) 0.0814(17) Uani 1 1 d . . . . .
F5 F 0.1496(5) 0.9653(3) 0.4455(2) 0.0910(19) Uani 1 1 d . . . . .
F15 F 0.7010(3) 0.69492(17) 0.48811(17) 0.0486(11) Uani 1 1 d . . . . .
F14 F 0.7168(3) 0.69664(15) 0.39171(16) 0.0365(8) Uani 1 1 d . . . . .
F13 F 0.5726(3) 0.66946(15) 0.42700(18) 0.0427(9) Uani 1 1 d . . . . .
F18 F 0.6407(4) 0.89091(18) 0.58534(15) 0.0555(12) Uani 1 1 d . . . . .
F16 F 0.4869(3) 0.9220(2) 0.55818(16) 0.0546(11) Uani 1 1 d . . . . .
F21 F 0.4995(5) 1.1847(3) 0.2303(3) 0.107(2) Uani 1 1 d . U . . .
F20 F 0.3868(5) 1.1221(3) 0.2057(3) 0.0892(16) Uani 1 1 d . U . . .
F23 F 0.8500(3) 1.0105(2) 0.3015(2) 0.0600(12) Uani 1 1 d . . . . .
F22 F 0.8148(4) 1.0497(2) 0.38800(19) 0.0612(13) Uani 1 1 d . . . . .
F24 F 0.8280(3) 1.11149(18) 0.3110(2) 0.0576(13) Uani 1 1 d . . . . .
F7 F 0.3438(4) 0.7803(3) 0.1073(2) 0.0868(18) Uani 1 1 d . U . . .
C1 C 0.9173(4) 0.8861(2) 0.0514(2) 0.0208(11) Uani 1 1 d . . . . .
H1A H 0.8576 0.8674 0.0284 0.031 Uiso 1 1 calc GR . . . .
H1B H 0.9239 0.9308 0.0401 0.031 Uiso 1 1 calc GR . . . .
H1C H 0.9072 0.8829 0.0953 0.031 Uiso 1 1 calc GR . . . .
N1 N 1.1707(4) 0.7803(2) -0.00341(19) 0.0230(10) Uani 1 1 d . . . . .
C18 C 1.4090(6) 0.9335(3) -0.1023(3) 0.0441(17) Uani 1 1 d . . . . .
H18A H 1.4504 0.9253 -0.0642 0.066 Uiso 1 1 calc GR . . . .
H18B H 1.4546 0.9479 -0.1338 0.066 Uiso 1 1 calc GR . . . .
H18C H 1.3737 0.8945 -0.1159 0.066 Uiso 1 1 calc GR . . . .
C13 C 1.2229(5) 0.8016(3) -0.0502(2) 0.0245(12) Uani 1 1 d . . . . .
C12 C 1.3001(5) 0.7661(3) -0.0743(3) 0.0296(13) Uani 1 1 d . . . . .
H12 H 1.3387 0.7823 -0.1065 0.035 Uiso 1 1 calc R . . . .
C11 C 1.3203(5) 0.7061(3) -0.0506(2) 0.0306(14) Uani 1 1 d . . . . .
H11 H 1.3738 0.6810 -0.0663 0.037 Uiso 1 1 calc R . . . .
C10 C 1.2639(5) 0.6831(3) -0.0050(3) 0.0300(14) Uani 1 1 d . . . . .
H10 H 1.2756 0.6415 0.0104 0.036 Uiso 1 1 calc R . . . .
C9 C 1.1887(5) 0.7215(3) 0.0186(2) 0.0277(13) Uani 1 1 d . . . . .
C8 C 1.1239(6) 0.7007(3) 0.0696(3) 0.0409(17) Uani 1 1 d . . . . .
H8A H 1.1593 0.7126 0.1092 0.049 Uiso 1 1 calc R . . . .
H8B H 1.1170 0.6540 0.0686 0.049 Uiso 1 1 calc R . . . .
C2 C 0.9324(5) 0.6960(3) -0.0092(3) 0.0411(16) Uani 1 1 d . . . . .
C7 C 0.9287(5) 0.7250(3) -0.0647(3) 0.0436(17) Uani 1 1 d . . . . .
H7 H 0.9514 0.7675 -0.0685 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8913(6) 0.6915(4) -0.1156(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.8878 0.7111 -0.1547 0.061 Uiso 1 1 calc R . . . .
C5 C 0.8587(6) 0.6289(4) -0.1093(5) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.8344 0.6057 -0.1443 0.069 Uiso 1 1 calc R . . . .
C4 C 0.8616(6) 0.6011(4) -0.0533(5) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.8389 0.5585 -0.0495 0.077 Uiso 1 1 calc R . . . .
C3 C 0.8972(6) 0.6341(3) -0.0022(4) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.8978 0.6151 0.0371 0.065 Uiso 1 1 calc R . . . .
C14 C 1.1826(5) 0.8640(3) -0.0779(2) 0.0266(12) Uani 1 1 d . . . . .
H14A H 1.2191 0.8726 -0.1156 0.032 Uiso 1 1 calc R . . . .
H14B H 1.1080 0.8593 -0.0897 0.032 Uiso 1 1 calc R . . . .
N2 N 1.1964(4) 0.9183(2) -0.03681(19) 0.0250(10) Uani 1 1 d . . . . .
C15 C 1.2617(5) 0.9675(3) -0.0375(3) 0.0266(13) Uani 1 1 d . . . . .
C20 C 1.2553(5) 0.9986(3) 0.0167(3) 0.0329(14) Uani 1 1 d . . . . .
H20 H 1.2927 1.0356 0.0292 0.039 Uiso 1 1 calc R . . . .
C21 C 1.1831(5) 0.9658(3) 0.0503(3) 0.0268(13) Uani 1 1 d . . . . .
C24 C 1.1538(5) 0.9822(3) 0.1149(2) 0.0307(14) Uani 1 1 d . . . . .
C25 C 1.1370(6) 0.9226(3) 0.1529(3) 0.0424(17) Uani 1 1 d . . . . .
H25A H 1.1222 0.9348 0.1947 0.064 Uiso 1 1 calc GR . . . .
H25B H 1.1996 0.8964 0.1538 0.064 Uiso 1 1 calc GR . . . .
H25C H 1.0784 0.8985 0.1345 0.064 Uiso 1 1 calc GR . . . .
C23 C 1.0578(6) 1.0246(3) 0.1121(3) 0.0454(18) Uani 1 1 d . . . . .
H23A H 0.9998 1.0021 0.0911 0.068 Uiso 1 1 calc GR . . . .
H23B H 1.0724 1.0634 0.0896 0.068 Uiso 1 1 calc GR . . . .
H23C H 1.0398 1.0355 0.1536 0.068 Uiso 1 1 calc GR . . . .
C22 C 1.2437(6) 1.0194(3) 0.1460(3) 0.0487(19) Uani 1 1 d . . . . .
H22A H 1.2306 1.0257 0.1892 0.073 Uiso 1 1 calc GR . . . .
H22B H 1.2497 1.0606 0.1260 0.073 Uiso 1 1 calc GR . . . .
H22C H 1.3083 0.9956 0.1428 0.073 Uiso 1 1 calc GR . . . .
N3 N 1.1449(4) 0.9166(2) 0.01716(19) 0.0259(11) Uani 1 1 d . . . . .
C16 C 1.3274(5) 0.9855(3) -0.0910(3) 0.0367(16) Uani 1 1 d . . . . .
C17 C 1.2606(6) 0.9985(4) -0.1482(3) 0.049(2) Uani 1 1 d . . . . .
H17A H 1.2161 1.0352 -0.1416 0.074 Uiso 1 1 calc GR . . . .
H17B H 1.2174 0.9613 -0.1582 0.074 Uiso 1 1 calc GR . . . .
H17C H 1.3049 1.0073 -0.1821 0.074 Uiso 1 1 calc GR . . . .
C19 C 1.3867(7) 1.0463(3) -0.0738(4) 0.058(2) Uani 1 1 d . . . . .
H19A H 1.4295 1.0586 -0.1074 0.087 Uiso 1 1 calc GR . . . .
H19B H 1.4313 1.0389 -0.0368 0.087 Uiso 1 1 calc GR . . . .
H19C H 1.3374 1.0802 -0.0661 0.087 Uiso 1 1 calc GR . . . .
C56 C 0.4452(7) 1.1354(3) 0.2514(3) 0.0458(19) Uani 1 1 d . . . . .
C40 C 0.5164(5) 1.0836(3) 0.2746(2) 0.0288(13) Uani 1 1 d . . . . .
C39 C 0.4733(5) 1.0228(3) 0.2807(2) 0.0246(12) Uani 1 1 d . . . . .
H39 H 0.4026 1.0162 0.2682 0.030 Uiso 1 1 calc R . . . .
C38 C 0.5316(4) 0.9721(2) 0.3048(2) 0.0189(11) Uani 1 1 d . . . . .
C26 C 0.5425(4) 0.8661(2) 0.3730(2) 0.0172(10) Uani 1 1 d . . . . .
C31 C 0.5476(4) 0.9014(2) 0.4273(2) 0.0189(11) Uani 1 1 d . . . . .
H31 H 0.5249 0.9443 0.4263 0.023 Uiso 1 1 calc R . . . .
C30 C 0.5847(4) 0.8757(3) 0.4825(2) 0.0235(12) Uani 1 1 d . . . . .
C55 C 0.5821(5) 0.9154(3) 0.5390(2) 0.0331(14) Uani 1 1 d . . . . .
C52 C 0.4237(6) 0.8145(3) 0.0923(3) 0.0411(17) Uani 1 1 d . . . . .
C34 C 0.5013(5) 0.8243(3) 0.1446(2) 0.0254(12) Uani 1 1 d . . . . .
C33 C 0.4674(5) 0.8560(2) 0.1956(2) 0.0210(11) Uani 1 1 d . . . . .
H33 H 0.3991 0.8728 0.1944 0.025 Uiso 1 1 calc R . . . .
C32 C 0.5323(4) 0.8637(2) 0.2489(2) 0.0191(11) Uani 1 1 d . . . . .
C37 C 0.6329(5) 0.8406(3) 0.2456(2) 0.0250(12) Uani 1 1 d . . . . .
H37 H 0.6806 0.8465 0.2797 0.030 Uiso 1 1 calc R . . . .
C36 C 0.6662(5) 0.8095(3) 0.1945(2) 0.0282(13) Uani 1 1 d . . . . .
C35 C 0.6001(5) 0.8008(3) 0.1436(2) 0.0295(14) Uani 1 1 d . . . . .
H35 H 0.6224 0.7791 0.1087 0.035 Uiso 1 1 calc R . . . .
C53 C 0.7753(6) 0.7852(4) 0.1957(3) 0.0433(17) Uani 1 1 d . . . . .
C44 C 0.3669(4) 0.8906(2) 0.3153(2) 0.0197(11) Uani 1 1 d . . . . .
C45 C 0.3057(5) 0.9347(3) 0.3447(2) 0.0245(12) Uani 1 1 d . . . . .
H45 H 0.3376 0.9724 0.3602 0.029 Uiso 1 1 calc R . . . .
C46 C 0.2010(5) 0.9260(3) 0.3522(2) 0.0277(13) Uani 1 1 d . . . . .
C47 C 0.1503(5) 0.8711(3) 0.3308(2) 0.0281(13) Uani 1 1 d . . . . .
H47 H 0.0783 0.8650 0.3354 0.034 Uiso 1 1 calc R . . . .
C48 C 0.2100(5) 0.8258(3) 0.3025(2) 0.0246(12) Uani 1 1 d . . . . .
C49 C 0.3139(4) 0.8352(2) 0.2953(2) 0.0205(11) Uani 1 1 d . . . . .
H49 H 0.3518 0.8030 0.2760 0.025 Uiso 1 1 calc R . . . .
C50 C 0.1588(5) 0.7670(3) 0.2779(3) 0.0322(14) Uani 1 1 d . . . . .
C51 C 0.1405(5) 0.9735(3) 0.3861(3) 0.0435(17) Uani 1 1 d . . . . .
C27 C 0.5771(4) 0.8035(2) 0.3779(2) 0.0171(11) Uani 1 1 d . . . . .
H27 H 0.5739 0.7776 0.3423 0.021 Uiso 1 1 calc R . . . .
C28 C 0.6162(4) 0.7774(2) 0.4329(2) 0.0210(11) Uani 1 1 d . . . . .
C54 C 0.6510(5) 0.7104(3) 0.4350(3) 0.0265(13) Uani 1 1 d . . . . .
C29 C 0.6201(4) 0.8136(3) 0.4857(2) 0.0232(12) Uani 1 1 d . . . . .
H29 H 0.6465 0.7962 0.5234 0.028 Uiso 1 1 calc R . . . .
C43 C 0.6364(5) 0.9860(2) 0.3205(2) 0.0231(12) Uani 1 1 d . . . . .
H43 H 0.6794 0.9532 0.3374 0.028 Uiso 1 1 calc R . . . .
C42 C 0.6800(5) 1.0458(3) 0.3122(2) 0.0292(13) Uani 1 1 d . . . . .
C41 C 0.6182(5) 1.0959(3) 0.2900(2) 0.0311(14) Uani 1 1 d . . . . .
H41 H 0.6462 1.1372 0.2858 0.037 Uiso 1 1 calc R . . . .
C57 C 0.7929(6) 1.0543(3) 0.3278(3) 0.0419(18) Uani 1 1 d . . . . .
B1 B 0.4915(5) 0.8986(3) 0.3099(3) 0.0194(12) 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
Pd1 Se1 2.3707(9) . ?
Pd1 C1 2.105(5) . ?
Pd1 N1 2.109(5) . ?
Pd1 N3 2.087(5) . ?
Se1 C8 1.979(7) . ?
Se1 C2 1.929(7) . ?
F19 C56 1.242(9) . ?
F17 C55 1.338(7) . ?
F9 C52 1.317(7) . ?
F8 C52 1.319(8) . ?
F12 C53 1.301(9) . ?
F11 C53 1.332(8) . ?
F10 C53 1.336(8) . ?
F1 C50 1.357(8) . ?
F3 C50 1.279(7) . ?
F2 C50 1.321(7) . ?
F4 C51 1.305(8) . ?
F6 C51 1.342(8) . ?
F5 C51 1.312(9) . ?
F15 C54 1.340(6) . ?
F14 C54 1.341(7) . ?
F13 C54 1.336(7) . ?
F18 C55 1.336(7) . ?
F16 C55 1.329(8) . ?
F21 C56 1.351(9) . ?
F20 C56 1.252(8) . ?
F23 C57 1.333(9) . ?
F22 C57 1.337(7) . ?
F24 C57 1.349(7) . ?
F7 C52 1.315(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C13 1.336(7) . ?
N1 C9 1.346(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.551(9) . ?
C13 C12 1.377(8) . ?
C13 C14 1.529(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.358(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(8) . ?
C9 C8 1.499(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 C7 1.360(10) . ?
C2 C3 1.396(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.359(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(12) . ?
C3 H3 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N2 1.462(7) . ?
N2 C15 1.338(7) . ?
N2 N3 1.389(6) . ?
C15 C20 1.363(8) . ?
C15 C16 1.533(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(9) . ?
C21 C24 1.525(8) . ?
C21 N3 1.346(7) . ?
C24 C25 1.529(8) . ?
C24 C23 1.528(9) . ?
C24 C22 1.530(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 C17 1.508(9) . ?
C16 C19 1.531(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C56 C40 1.499(9) . ?
C40 C39 1.408(8) . ?
C40 C41 1.365(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(7) . ?
C38 C43 1.410(8) . ?
C38 B1 1.641(8) . ?
C26 C31 1.403(7) . ?
C26 C27 1.398(7) . ?
C26 B1 1.649(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(7) . ?
C30 C55 1.497(8) . ?
C30 C29 1.390(8) . ?
C52 C34 1.495(8) . ?
C34 C33 1.395(7) . ?
C34 C35 1.370(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.410(7) . ?
C32 C37 1.394(8) . ?
C32 B1 1.638(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.388(7) . ?
C36 C35 1.379(8) . ?
C36 C53 1.499(9) . ?
C35 H35 0.9500 . ?
C44 C45 1.401(7) . ?
C44 C49 1.414(7) . ?
C44 B1 1.630(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(8) . ?
C46 C47 1.400(8) . ?
C46 C51 1.495(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(8) . ?
C48 C49 1.375(8) . ?
C48 C50 1.493(8) . ?
C49 H49 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 C54 1.485(7) . ?
C28 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.399(8) . ?
C42 C41 1.396(8) . ?
C42 C57 1.491(9) . ?
C41 H41 0.9500 . ?

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
C1 Pd1 Se1 91.82(15) . . ?
C1 Pd1 N1 168.92(18) . . ?
N1 Pd1 Se1 84.42(13) . . ?
N3 Pd1 Se1 165.51(13) . . ?
N3 Pd1 C1 97.08(19) . . ?
N3 Pd1 N1 88.79(18) . . ?
C8 Se1 Pd1 91.39(19) . . ?
C2 Se1 Pd1 106.4(2) . . ?
C2 Se1 C8 97.6(3) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 N1 Pd1 119.1(4) . . ?
C13 N1 C9 120.0(5) . . ?
C9 N1 Pd1 120.7(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
N1 C13 C12 121.2(5) . . ?
N1 C13 C14 114.9(5) . . ?
C12 C13 C14 123.7(5) . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.6(6) . . ?
C11 C12 H12 120.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
N1 C9 C10 121.0(5) . . ?
N1 C9 C8 116.3(5) . . ?
C10 C9 C8 122.6(5) . . ?
Se1 C8 H8A 109.2 . . ?
Se1 C8 H8B 109.2 . . ?
C9 C8 Se1 112.0(4) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C7 C2 Se1 121.4(5) . . ?
C7 C2 C3 121.6(7) . . ?
C3 C2 Se1 117.1(6) . . ?
C2 C7 H7 120.5 . . ?
C2 C7 C6 119.0(7) . . ?
C6 C7 H7 120.5 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.7(8) . . ?
C5 C6 H6 120.1 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(7) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C14 C13 113.8(4) . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 N2 C14 131.0(5) . . ?
C15 N2 N3 111.1(4) . . ?
N3 N2 C14 117.2(5) . . ?
N2 C15 C20 107.3(5) . . ?
N2 C15 C16 125.2(5) . . ?
C20 C15 C16 127.5(6) . . ?
C15 C20 H20 126.5 . . ?
C15 C20 C21 107.0(5) . . ?
C21 C20 H20 126.5 . . ?
C20 C21 C24 125.6(5) . . ?
N3 C21 C20 109.4(5) . . ?
N3 C21 C24 124.9(5) . . ?
C21 C24 C25 111.7(5) . . ?
C21 C24 C23 109.6(5) . . ?
C21 C24 C22 108.0(5) . . ?
C25 C24 C22 107.8(5) . . ?
C23 C24 C25 111.4(6) . . ?
C23 C24 C22 108.2(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 N3 Pd1 116.5(3) . . ?
C21 N3 Pd1 137.5(4) . . ?
C21 N3 N2 105.1(5) . . ?
C15 C16 C18 110.9(5) . . ?
C17 C16 C18 111.0(5) . . ?
C17 C16 C15 111.4(6) . . ?
C17 C16 C19 108.0(6) . . ?
C19 C16 C18 107.2(6) . . ?
C19 C16 C15 108.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F19 C56 F21 100.2(6) . . ?
F19 C56 F20 112.2(8) . . ?
F19 C56 C40 114.1(6) . . ?
F21 C56 C40 110.8(7) . . ?
F20 C56 F21 101.6(6) . . ?
F20 C56 C40 116.0(5) . . ?
C39 C40 C56 117.2(6) . . ?
C41 C40 C56 120.7(6) . . ?
C41 C40 C39 122.0(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 C40 121.8(5) . . ?
C38 C39 H39 119.1 . . ?
C39 C38 C43 115.1(5) . . ?
C39 C38 B1 125.8(5) . . ?
C43 C38 B1 118.9(5) . . ?
C31 C26 B1 119.3(4) . . ?
C27 C26 C31 116.0(4) . . ?
C27 C26 B1 124.6(4) . . ?
C26 C31 H31 119.0 . . ?
C30 C31 C26 122.0(5) . . ?
C30 C31 H31 119.0 . . ?
C31 C30 C55 118.7(5) . . ?
C31 C30 C29 120.7(5) . . ?
C29 C30 C55 120.6(5) . . ?
F17 C55 C30 112.2(5) . . ?
F18 C55 F17 106.6(5) . . ?
F18 C55 C30 112.0(5) . . ?
F16 C55 F17 105.8(5) . . ?
F16 C55 F18 107.2(5) . . ?
F16 C55 C30 112.6(5) . . ?
F9 C52 F8 105.7(5) . . ?
F9 C52 C34 112.6(6) . . ?
F8 C52 C34 113.2(5) . . ?
F7 C52 F9 107.7(6) . . ?
F7 C52 F8 104.4(7) . . ?
F7 C52 C34 112.7(5) . . ?
C33 C34 C52 116.9(6) . . ?
C35 C34 C52 121.6(5) . . ?
C35 C34 C33 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C34 C33 C32 121.4(5) . . ?
C32 C33 H33 119.3 . . ?
C33 C32 B1 121.6(5) . . ?
C37 C32 C33 115.5(5) . . ?
C37 C32 B1 122.9(5) . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.6(5) . . ?
C36 C37 H37 118.7 . . ?
C37 C36 C53 118.7(5) . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 C53 120.6(5) . . ?
C34 C35 C36 118.4(5) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
F12 C53 F11 105.7(6) . . ?
F12 C53 F10 108.4(6) . . ?
F12 C53 C36 112.7(6) . . ?
F11 C53 F10 105.2(6) . . ?
F11 C53 C36 112.3(5) . . ?
F10 C53 C36 112.1(6) . . ?
C45 C44 C49 114.7(5) . . ?
C45 C44 B1 123.3(5) . . ?
C49 C44 B1 121.7(5) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 C44 123.1(5) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 120.9(5) . . ?
C45 C46 C51 120.8(5) . . ?
C47 C46 C51 118.3(6) . . ?
C46 C47 H47 121.4 . . ?
C48 C47 C46 117.2(5) . . ?
C48 C47 H47 121.4 . . ?
C47 C48 C50 119.1(5) . . ?
C49 C48 C47 121.3(5) . . ?
C49 C48 C50 119.6(5) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 C44 122.9(5) . . ?
C48 C49 H49 118.6 . . ?
F1 C50 C48 113.3(5) . . ?
F3 C50 F1 106.1(5) . . ?
F3 C50 F2 108.4(5) . . ?
F3 C50 C48 114.7(6) . . ?
F2 C50 F1 99.5(5) . . ?
F2 C50 C48 113.5(5) . . ?
F4 C51 F6 105.9(6) . . ?
F4 C51 F5 106.7(6) . . ?
F4 C51 C46 114.3(6) . . ?
F6 C51 C46 112.2(6) . . ?
F5 C51 F6 104.4(6) . . ?
F5 C51 C46 112.6(6) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C54 119.8(5) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 C54 120.1(5) . . ?
F15 C54 F14 105.5(5) . . ?
F15 C54 C28 113.0(5) . . ?
F14 C54 C28 112.8(4) . . ?
F13 C54 F15 106.4(4) . . ?
F13 C54 F14 105.8(5) . . ?
F13 C54 C28 112.7(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C38 C43 H43 118.5 . . ?
C42 C43 C38 123.0(5) . . ?
C42 C43 H43 118.5 . . ?
C43 C42 C57 118.3(5) . . ?
C41 C42 C43 120.2(5) . . ?
C41 C42 C57 121.5(5) . . ?
C40 C41 C42 117.8(5) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
F23 C57 F22 106.5(6) . . ?
F23 C57 F24 107.4(6) . . ?
F23 C57 C42 112.1(5) . . ?
F22 C57 F24 106.1(5) . . ?
F22 C57 C42 111.7(6) . . ?
F24 C57 C42 112.6(6) . . ?
C38 B1 C26 109.7(4) . . ?
C32 B1 C38 104.6(4) . . ?
C32 B1 C26 111.4(4) . . ?
C44 B1 C38 114.8(4) . . ?
C44 B1 C26 104.3(4) . . ?
C44 B1 C32 112.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C13 C12 -179.7(4) . . . . ?
Pd1 N1 C13 C14 -5.7(6) . . . . ?
Pd1 N1 C9 C10 178.0(4) . . . . ?
Pd1 N1 C9 C8 -2.3(7) . . . . ?
Se1 C2 C7 C6 179.7(5) . . . . ?
Se1 C2 C3 C4 -178.7(6) . . . . ?
F19 C56 C40 C39 86.4(8) . . . . ?
F19 C56 C40 C41 -92.3(9) . . . . ?
F9 C52 C34 C33 176.8(6) . . . . ?
F9 C52 C34 C35 -5.9(9) . . . . ?
F8 C52 C34 C33 57.1(8) . . . . ?
F8 C52 C34 C35 -125.6(7) . . . . ?
F21 C56 C40 C39 -161.4(6) . . . . ?
F21 C56 C40 C41 19.9(8) . . . . ?
F20 C56 C40 C39 -46.3(9) . . . . ?
F20 C56 C40 C41 135.0(7) . . . . ?
F7 C52 C34 C33 -61.1(8) . . . . ?
F7 C52 C34 C35 116.2(7) . . . . ?
N1 C13 C12 C11 2.5(8) . . . . ?
N1 C13 C14 N2 66.7(6) . . . . ?
N1 C9 C8 Se1 31.3(7) . . . . ?
C13 N1 C9 C10 2.5(8) . . . . ?
C13 N1 C9 C8 -177.9(5) . . . . ?
C13 C12 C11 C10 0.7(8) . . . . ?
C13 C14 N2 C15 107.5(6) . . . . ?
C13 C14 N2 N3 -62.5(6) . . . . ?
C12 C13 C14 N2 -119.4(6) . . . . ?
C12 C11 C10 C9 -2.3(8) . . . . ?
C11 C10 C9 N1 0.7(8) . . . . ?
C11 C10 C9 C8 -178.9(6) . . . . ?
C10 C9 C8 Se1 -149.1(5) . . . . ?
C9 N1 C13 C12 -4.1(8) . . . . ?
C9 N1 C13 C14 169.9(5) . . . . ?
C2 C7 C6 C5 -0.3(10) . . . . ?
C7 C2 C3 C4 2.5(11) . . . . ?
C7 C6 C5 C4 1.3(11) . . . . ?
C6 C5 C4 C3 -0.4(12) . . . . ?
C5 C4 C3 C2 -1.5(12) . . . . ?
C3 C2 C7 C6 -1.6(10) . . . . ?
C14 C13 C12 C11 -171.0(5) . . . . ?
C14 N2 C15 C20 -169.6(5) . . . . ?
C14 N2 C15 C16 12.4(9) . . . . ?
C14 N2 N3 Pd1 -1.0(6) . . . . ?
C14 N2 N3 C21 170.4(4) . . . . ?
N2 C15 C20 C21 0.1(7) . . . . ?
N2 C15 C16 C18 -65.4(8) . . . . ?
N2 C15 C16 C17 58.9(8) . . . . ?
N2 C15 C16 C19 177.4(6) . . . . ?
C15 N2 N3 Pd1 -172.9(4) . . . . ?
C15 N2 N3 C21 -1.5(6) . . . . ?
C15 C20 C21 C24 177.6(5) . . . . ?
C15 C20 C21 N3 -1.1(7) . . . . ?
C20 C15 C16 C18 117.0(7) . . . . ?
C20 C15 C16 C17 -118.7(7) . . . . ?
C20 C15 C16 C19 -0.2(9) . . . . ?
C20 C21 C24 C25 -141.9(6) . . . . ?
C20 C21 C24 C23 94.1(7) . . . . ?
C20 C21 C24 C22 -23.5(8) . . . . ?
C20 C21 N3 Pd1 170.1(4) . . . . ?
C20 C21 N3 N2 1.6(6) . . . . ?
C24 C21 N3 Pd1 -8.6(9) . . . . ?
C24 C21 N3 N2 -177.1(5) . . . . ?
N3 N2 C15 C20 0.9(6) . . . . ?
N3 N2 C15 C16 -177.1(5) . . . . ?
N3 C21 C24 C25 36.6(8) . . . . ?
N3 C21 C24 C23 -87.4(7) . . . . ?
N3 C21 C24 C22 155.0(6) . . . . ?
C16 C15 C20 C21 178.1(6) . . . . ?
C56 C40 C39 C38 -176.7(5) . . . . ?
C56 C40 C41 C42 179.0(5) . . . . ?
C40 C39 C38 C43 -1.7(7) . . . . ?
C40 C39 C38 B1 -175.8(5) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C39 C38 C43 C42 -0.6(7) . . . . ?
C39 C38 B1 C26 -144.4(5) . . . . ?
C39 C38 B1 C32 95.9(6) . . . . ?
C39 C38 B1 C44 -27.4(7) . . . . ?
C38 C43 C42 C41 2.9(8) . . . . ?
C38 C43 C42 C57 -177.3(5) . . . . ?
C26 C31 C30 C55 -176.7(5) . . . . ?
C26 C31 C30 C29 1.1(8) . . . . ?
C26 C27 C28 C54 179.6(5) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C31 C26 C27 C28 -1.1(8) . . . . ?
C31 C26 B1 C38 42.2(7) . . . . ?
C31 C26 B1 C32 157.6(5) . . . . ?
C31 C26 B1 C44 -81.3(6) . . . . ?
C31 C30 C55 F17 -45.7(8) . . . . ?
C31 C30 C55 F18 -165.7(5) . . . . ?
C31 C30 C55 F16 73.4(7) . . . . ?
C31 C30 C29 C28 -1.0(8) . . . . ?
C55 C30 C29 C28 176.6(5) . . . . ?
C52 C34 C33 C32 175.4(5) . . . . ?
C52 C34 C35 C36 -177.4(6) . . . . ?
C34 C33 C32 C37 3.4(7) . . . . ?
C34 C33 C32 B1 -177.7(5) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
C33 C32 C37 C36 -3.0(8) . . . . ?
C33 C32 B1 C38 -96.6(5) . . . . ?
C33 C32 B1 C26 144.9(5) . . . . ?
C33 C32 B1 C44 28.5(6) . . . . ?
C32 C37 C36 C35 1.1(8) . . . . ?
C32 C37 C36 C53 -178.7(6) . . . . ?
C37 C32 B1 C38 82.2(6) . . . . ?
C37 C32 B1 C26 -36.3(7) . . . . ?
C37 C32 B1 C44 -152.8(5) . . . . ?
C37 C36 C35 C34 0.6(8) . . . . ?
C37 C36 C53 F12 -63.9(8) . . . . ?
C37 C36 C53 F11 55.3(8) . . . . ?
C37 C36 C53 F10 173.5(6) . . . . ?
C35 C34 C33 C32 -1.9(8) . . . . ?
C35 C36 C53 F12 116.3(7) . . . . ?
C35 C36 C53 F11 -124.6(6) . . . . ?
C35 C36 C53 F10 -6.3(9) . . . . ?
C53 C36 C35 C34 -179.5(6) . . . . ?
C44 C45 C46 C47 0.6(8) . . . . ?
C44 C45 C46 C51 177.6(6) . . . . ?
C45 C44 C49 C48 1.7(7) . . . . ?
C45 C44 B1 C38 -32.6(7) . . . . ?
C45 C44 B1 C26 87.5(6) . . . . ?
C45 C44 B1 C32 -151.8(5) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C45 C46 C51 F4 154.9(6) . . . . ?
C45 C46 C51 F6 34.4(9) . . . . ?
C45 C46 C51 F5 -83.1(8) . . . . ?
C46 C47 C48 C49 -0.8(8) . . . . ?
C46 C47 C48 C50 -178.9(5) . . . . ?
C47 C46 C51 F4 -28.0(9) . . . . ?
C47 C46 C51 F6 -148.5(6) . . . . ?
C47 C46 C51 F5 94.0(7) . . . . ?
C47 C48 C49 C44 -0.4(8) . . . . ?
C47 C48 C50 F1 -150.9(5) . . . . ?
C47 C48 C50 F3 87.1(7) . . . . ?
C47 C48 C50 F2 -38.4(8) . . . . ?
C49 C44 C45 C46 -1.8(7) . . . . ?
C49 C44 B1 C38 153.3(4) . . . . ?
C49 C44 B1 C26 -86.6(5) . . . . ?
C49 C44 B1 C32 34.1(6) . . . . ?
C49 C48 C50 F1 31.0(8) . . . . ?
C49 C48 C50 F3 -91.0(7) . . . . ?
C49 C48 C50 F2 143.5(6) . . . . ?
C50 C48 C49 C44 177.6(5) . . . . ?
C51 C46 C47 C48 -176.3(5) . . . . ?
C27 C26 C31 C30 0.0(8) . . . . ?
C27 C26 B1 C38 -141.6(5) . . . . ?
C27 C26 B1 C32 -26.2(7) . . . . ?
C27 C26 B1 C44 95.0(6) . . . . ?
C27 C28 C54 F15 170.3(5) . . . . ?
C27 C28 C54 F14 50.8(7) . . . . ?
C27 C28 C54 F13 -69.0(7) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C54 C28 C29 C30 -178.5(5) . . . . ?
C29 C30 C55 F17 136.5(6) . . . . ?
C29 C30 C55 F18 16.6(8) . . . . ?
C29 C30 C55 F16 -104.3(6) . . . . ?
C29 C28 C54 F15 -11.3(8) . . . . ?
C29 C28 C54 F14 -130.8(5) . . . . ?
C29 C28 C54 F13 109.4(6) . . . . ?
C43 C38 B1 C26 41.7(6) . . . . ?
C43 C38 B1 C32 -77.9(5) . . . . ?
C43 C38 B1 C44 158.8(4) . . . . ?
C43 C42 C41 C40 -2.7(8) . . . . ?
C43 C42 C57 F23 51.2(8) . . . . ?
C43 C42 C57 F22 -68.2(8) . . . . ?
C43 C42 C57 F24 172.5(5) . . . . ?
C41 C40 C39 C38 1.9(8) . . . . ?
C41 C42 C57 F23 -129.0(6) . . . . ?
C41 C42 C57 F22 111.5(6) . . . . ?
C41 C42 C57 F24 -7.8(9) . . . . ?
C57 C42 C41 C40 177.5(6) . . . . ?
B1 C38 C43 C42 173.9(5) . . . . ?
B1 C26 C31 C30 176.6(5) . . . . ?
B1 C26 C27 C28 -177.5(5) . . . . ?
B1 C32 C37 C36 178.1(5) . . . . ?
B1 C44 C45 C46 -176.2(5) . . . . ?
B1 C44 C49 C48 176.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_15lm_kks92
_database_code_depnum_ccdc_archive 'CCDC 1428947'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 N3 Pd Se, C32 H12 B F24, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H54 B F24 N3 O2 Pd Se'
_chemical_formula_weight         1489.22
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   41.676(3)
_cell_length_b                   12.9343(10)
_cell_length_c                   24.0868(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.931(2)
_cell_angle_gamma                90
_cell_volume                     12545.7(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
';SADABS-2012/1 (Bruker,2012) was u8sed for absorption corrections.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.184
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9041
_reflns_number_total             15128
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         15128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.026
_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)+(0.0609P)²+37.5181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1591
_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:
 C14(H14A,H14B), C8(H8A,H8B), C26(H26A,H26B), C24(H24A,H24B), C22(H22A,H22B),
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C2(H2), C10(H10), C11(H11), C12(H12), C16(H16), C5(H5),
 C6(H6), C29(H29), C47(H47), C57(H57), C39(H39), C55(H55), C49(H49), C41(H41),
 C37(H37), C53(H53), C45(H45), C31(H31), C33(H33)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.14495(2) 0.94764(3) 0.16800(2) 0.01899(10) Uani 1 1 d . . . . .
Se1 Se 0.16969(2) 0.85528(4) 0.10492(2) 0.02444(13) Uani 1 1 d . . . . .
N3 N 0.11390(10) 1.0245(3) 0.20838(16) 0.0207(9) Uani 1 1 d . . . . .
N1 N 0.14059(10) 1.0708(3) 0.10794(15) 0.0175(8) Uani 1 1 d . . . . .
N2 N 0.11301(10) 1.1308(3) 0.20532(15) 0.0181(8) Uani 1 1 d . . . . .
C3 C 0.26542(15) 0.8918(5) 0.0870(3) 0.0401(15) Uani 1 1 d . . . . .
H3 H 0.2790 0.8574 0.0666 0.048 Uiso 1 1 calc R . . . .
C4 C 0.27770(15) 0.9760(4) 0.1210(2) 0.0366(14) Uani 1 1 d . . . . .
H4 H 0.2997 0.9995 0.1241 0.044 Uiso 1 1 calc R . . . .
C7 C 0.21382(13) 0.9095(4) 0.1123(2) 0.0227(11) Uani 1 1 d . . . . .
C2 C 0.23335(14) 0.8574(4) 0.0827(2) 0.0313(13) Uani 1 1 d . . . . .
H2 H 0.2249 0.7990 0.0597 0.038 Uiso 1 1 calc R . . . .
C10 C 0.13705(13) 1.1263(4) 0.0122(2) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.1376 1.1102 -0.0260 0.031 Uiso 1 1 calc R . . . .
C11 C 0.13188(13) 1.2273(4) 0.0273(2) 0.0282(12) Uani 1 1 d . . . . .
H11 H 0.1285 1.2811 -0.0005 0.034 Uiso 1 1 calc R . . . .
C12 C 0.13172(13) 1.2484(4) 0.0836(2) 0.0250(11) Uani 1 1 d . . . . .
H12 H 0.1284 1.3171 0.0950 0.030 Uiso 1 1 calc R . . . .
C15 C 0.08592(13) 1.1695(4) 0.21893(19) 0.0222(11) Uani 1 1 d . . . . .
C16 C 0.06878(13) 1.0857(4) 0.2310(2) 0.0259(11) Uani 1 1 d . . . . .
H16 H 0.0486 1.0876 0.2424 0.031 Uiso 1 1 calc R . . . .
C17 C 0.08605(13) 0.9981(4) 0.22355(19) 0.0235(11) Uani 1 1 d . . . . .
C18 C 0.07918(15) 1.2823(4) 0.2204(2) 0.0296(12) Uani 1 1 d . . . . .
H18A H 0.0983 1.3168 0.2459 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.0595 1.2935 0.2348 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.0753 1.3109 0.1816 0.044 Uiso 1 1 calc GR . . . .
C1 C 0.15285(15) 0.8298(4) 0.2254(2) 0.0315(13) Uani 1 1 d . . . . .
H1A H 0.1355 0.7774 0.2130 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.1522 0.8563 0.2633 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.1746 0.7988 0.2279 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.13882(12) 1.1856(3) 0.18605(19) 0.0189(10) Uani 1 1 d . . . . .
H14A H 0.1608 1.1616 0.2088 0.023 Uiso 1 1 calc R . . . .
H14B H 0.1372 1.2604 0.1934 0.023 Uiso 1 1 calc R . . . .
C13 C 0.13639(12) 1.1695(3) 0.12268(19) 0.0185(10) Uani 1 1 d . . . . .
C9 C 0.14144(12) 1.0489(4) 0.05366(19) 0.0210(10) Uani 1 1 d . . . . .
C8 C 0.14570(14) 0.9384(4) 0.0387(2) 0.0276(12) Uani 1 1 d . . . . .
H8A H 0.1580 0.9358 0.0086 0.033 Uiso 1 1 calc R . . . .
H8B H 0.1235 0.9074 0.0226 0.033 Uiso 1 1 calc R . . . .
C5 C 0.25772(14) 1.0262(4) 0.1506(2) 0.0333(13) Uani 1 1 d . . . . .
H5 H 0.2662 1.0845 0.1738 0.040 Uiso 1 1 calc R . . . .
C6 C 0.22619(14) 0.9931(4) 0.1470(2) 0.0266(11) Uani 1 1 d . . . . .
H6 H 0.2129 1.0270 0.1681 0.032 Uiso 1 1 calc R . . . .
C19 C 0.07704(15) 0.8872(4) 0.2292(2) 0.0363(14) Uani 1 1 d . . . . .
H19A H 0.0810 0.8474 0.1970 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.0535 0.8824 0.2288 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.0907 0.8592 0.2654 0.054 Uiso 1 1 calc GR . . . .
F3 F 0.05054(13) 0.6916(4) 0.57028(16) 0.0928(18) Uani 1 1 d . . . . .
F7 F 0.01430(11) 0.1628(5) 0.3194(3) 0.139(3) Uani 1 1 d . . . . .
F21 F 0.19422(13) 0.5184(4) 0.59537(15) 0.0812(15) Uani 1 1 d . . . . .
F19 F 0.19484(12) 0.3909(3) 0.54286(18) 0.0886(17) Uani 1 1 d . . . . .
F1 F 0.05386(16) 0.5342(4) 0.5494(2) 0.138(3) Uani 1 1 d . . . . .
F24 F 0.21434(9) 0.8523(2) 0.47370(15) 0.0491(9) Uani 1 1 d . . . . .
F4 F 0.02387(12) 0.8869(3) 0.32761(16) 0.0680(13) Uani 1 1 d . . . . .
F23 F 0.17706(8) 0.8661(2) 0.39461(15) 0.0432(9) Uani 1 1 d . . . . .
F22 F 0.22254(10) 0.7859(3) 0.39803(18) 0.0579(11) Uani 1 1 d . . . . .
F8 F -0.00008(9) 0.3014(3) 0.3542(2) 0.0771(14) Uani 1 1 d . . . . .
F17 F 0.14641(11) 0.5936(4) 0.14704(18) 0.0839(16) Uani 1 1 d . . . . .
F10 F 0.15606(9) 0.1865(3) 0.33111(13) 0.0471(9) Uani 1 1 d . . . . .
F2 F 0.00914(10) 0.6141(3) 0.52277(14) 0.0552(10) Uani 1 1 d . . . . .
F12 F 0.13469(9) 0.0689(2) 0.37397(18) 0.0579(11) Uani 1 1 d . . . . .
F6 F 0.02774(13) 0.9457(3) 0.41078(18) 0.0778(15) Uani 1 1 d . . . . .
F11 F 0.16776(8) 0.1812(2) 0.42269(13) 0.0372(8) Uani 1 1 d . . . . .
F5 F 0.06969(10) 0.9386(3) 0.3757(2) 0.0787(15) Uani 1 1 d . . . . .
F13 F 0.02413(10) 0.5999(6) 0.11768(15) 0.118(2) Uani 1 1 d . . . . .
F20 F 0.23466(9) 0.4942(4) 0.56117(17) 0.0819(16) Uani 1 1 d . . . . .
F15 F 0.00582(11) 0.5346(4) 0.1815(2) 0.107(2) Uani 1 1 d . . . . .
F9 F 0.01910(12) 0.1800(4) 0.4055(3) 0.1037(19) Uani 1 1 d . . . . .
F14 F 0.01465(12) 0.6866(4) 0.1832(2) 0.125(3) Uani 1 1 d . . . . .
F18 F 0.17707(9) 0.5664(4) 0.22725(17) 0.0709(13) Uani 1 1 d . . . . .
F16 F 0.15111(12) 0.4426(3) 0.1809(3) 0.104(2) Uani 1 1 d . . . . .
C29 C 0.06889(12) 0.7152(3) 0.37867(18) 0.0183(10) Uani 1 1 d . . . . .
H29 H 0.0752 0.7385 0.3456 0.022 Uiso 1 1 calc R . . . .
C54 C 0.06173(12) 0.5837(3) 0.20803(18) 0.0174(10) Uani 1 1 d . . . . .
C47 C 0.08262(13) 0.2013(3) 0.36923(19) 0.0216(11) Uani 1 1 d . . . . .
H47 H 0.0785 0.1290 0.3675 0.026 Uiso 1 1 calc R . . . .
C38 C 0.18577(12) 0.5525(4) 0.49711(18) 0.0200(10) Uani 1 1 d . . . . .
C44 C 0.09522(12) 0.4183(3) 0.37606(18) 0.0160(9) Uani 1 1 d . . . . .
C57 C 0.12428(12) 0.5508(3) 0.27853(19) 0.0193(10) Uani 1 1 d . . . . .
H57 H 0.1460 0.5392 0.3021 0.023 Uiso 1 1 calc R . . . .
C39 C 0.20013(13) 0.6444(4) 0.4864(2) 0.0233(11) Uani 1 1 d . . . . .
H39 H 0.2204 0.6677 0.5112 0.028 Uiso 1 1 calc R . . . .
C36 C 0.13943(12) 0.5736(3) 0.41208(18) 0.0153(9) Uani 1 1 d . . . . .
C55 C 0.08797(13) 0.5717(3) 0.1835(2) 0.0211(11) Uani 1 1 d . . . . .
H55 H 0.0845 0.5740 0.1429 0.025 Uiso 1 1 calc R . . . .
C43 C 0.19924(14) 0.8003(4) 0.4256(2) 0.0327(13) Uani 1 1 d . . . . .
C59 C 0.14802(14) 0.5374(4) 0.1937(2) 0.0275(12) Uani 1 1 d . . . . .
C46 C 0.05709(12) 0.2713(3) 0.36666(19) 0.0195(10) Uani 1 1 d . . . . .
C30 C 0.05128(13) 0.7817(3) 0.4050(2) 0.0219(11) Uani 1 1 d . . . . .
C49 C 0.12021(12) 0.3458(3) 0.37718(18) 0.0180(10) Uani 1 1 d . . . . .
H49 H 0.1421 0.3699 0.3800 0.022 Uiso 1 1 calc R . . . .
C32 C 0.05053(12) 0.6540(4) 0.47484(18) 0.0203(10) Uani 1 1 d . . . . .
C35 C 0.04105(15) 0.6203(5) 0.5286(2) 0.0340(13) Uani 1 1 d . . . . .
C41 C 0.15467(12) 0.6659(3) 0.40170(19) 0.0188(10) Uani 1 1 d . . . . .
H41 H 0.1445 0.7052 0.3685 0.023 Uiso 1 1 calc R . . . .
C42 C 0.20243(14) 0.4894(4) 0.5484(2) 0.0269(12) Uani 1 1 d . . . . .
C37 C 0.15565(12) 0.5191(3) 0.46127(18) 0.0187(10) Uani 1 1 d . . . . .
H37 H 0.1459 0.4573 0.4707 0.022 Uiso 1 1 calc R . . . .
C53 C 0.06688(12) 0.5786(3) 0.26723(18) 0.0161(9) Uani 1 1 d . . . . .
H53 H 0.0483 0.5868 0.2830 0.019 Uiso 1 1 calc R . . . .
C58 C 0.02754(13) 0.6011(4) 0.1714(2) 0.0248(11) Uani 1 1 d . . . . .
C40 C 0.18409(13) 0.7018(3) 0.4383(2) 0.0222(11) Uani 1 1 d . . . . .
C45 C 0.06328(12) 0.3769(3) 0.37026(18) 0.0180(10) Uani 1 1 d . . . . .
H45 H 0.0453 0.4229 0.3687 0.022 Uiso 1 1 calc R . . . .
C50 C 0.02280(14) 0.2316(4) 0.3587(2) 0.0333(13) Uani 1 1 d . . . . .
C48 C 0.11441(13) 0.2399(3) 0.37436(18) 0.0204(10) Uani 1 1 d . . . . .
C52 C 0.09808(12) 0.5621(3) 0.30457(18) 0.0159(9) Uani 1 1 d . . . . .
C51 C 0.14277(14) 0.1691(3) 0.3753(2) 0.0270(12) Uani 1 1 d . . . . .
C56 C 0.11948(12) 0.5560(3) 0.21912(19) 0.0188(10) Uani 1 1 d . . . . .
C28 C 0.07774(11) 0.6153(3) 0.39891(18) 0.0147(9) Uani 1 1 d . . . . .
C31 C 0.04198(12) 0.7520(4) 0.4537(2) 0.0231(11) Uani 1 1 d . . . . .
H31 H 0.0301 0.7977 0.4721 0.028 Uiso 1 1 calc R . . . .
C33 C 0.06778(12) 0.5868(4) 0.44826(18) 0.0189(10) Uani 1 1 d . . . . .
H33 H 0.0730 0.5196 0.4638 0.023 Uiso 1 1 calc R . . . .
C34 C 0.04319(15) 0.8881(4) 0.3810(2) 0.0327(13) Uani 1 1 d . . . . .
B1 B 0.10231(13) 0.5424(4) 0.3732(2) 0.0153(10) Uani 1 1 d . . . . .
O2 O -0.07266(11) 0.8564(3) 0.45549(17) 0.0433(10) Uani 1 1 d . . . . .
C26 C -0.0665(2) 0.7473(6) 0.4622(3) 0.069(2) Uani 1 1 d . . . . .
H26A H -0.0476 0.7346 0.4960 0.083 Uiso 1 1 calc R . . . .
H26B H -0.0606 0.7195 0.4278 0.083 Uiso 1 1 calc R . . . .
C27 C -0.0967(2) 0.6938(5) 0.4701(3) 0.057(2) Uani 1 1 d . . . . .
H27A H -0.1154 0.7070 0.4367 0.086 Uiso 1 1 calc GR . . . .
H27B H -0.1020 0.7200 0.5048 0.086 Uiso 1 1 calc GR . . . .
H27C H -0.0925 0.6193 0.4740 0.086 Uiso 1 1 calc GR . . . .
C24 C -0.04474(17) 0.9118(6) 0.4487(3) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.0373 0.8827 0.4161 0.069 Uiso 1 1 calc R . . . .
H24B H -0.0263 0.9050 0.4838 0.069 Uiso 1 1 calc R . . . .
C25 C -0.05352(16) 1.0245(5) 0.4375(3) 0.0504(17) Uani 1 1 d . . . . .
H25A H -0.0703 1.0315 0.4009 0.076 Uiso 1 1 calc GR . . . .
H25B H -0.0336 1.0634 0.4359 0.076 Uiso 1 1 calc GR . . . .
H25C H -0.0623 1.0518 0.4686 0.076 Uiso 1 1 calc GR . . . .
O1 O 0.22030(9) 0.1632(3) 0.25058(15) 0.0305(8) Uani 1 1 d . . . . .
C22 C 0.23154(16) 0.1138(5) 0.3053(2) 0.0432(15) Uani 1 1 d . . . . .
H22A H 0.2286 0.1608 0.3361 0.052 Uiso 1 1 calc R . . . .
H22B H 0.2554 0.0966 0.3127 0.052 Uiso 1 1 calc R . . . .
C21 C 0.22320(16) 0.3009(5) 0.1872(3) 0.0516(18) Uani 1 1 d . . . . .
H21A H 0.2272 0.2523 0.1585 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.2341 0.3669 0.1838 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.1993 0.3120 0.1807 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.23703(17) 0.2574(5) 0.2461(3) 0.0532(18) Uani 1 1 d . . . . .
H20A H 0.2611 0.2446 0.2527 0.064 Uiso 1 1 calc R . . . .
H20B H 0.2337 0.3070 0.2754 0.064 Uiso 1 1 calc R . . . .
C23 C 0.21196(16) 0.0184(4) 0.3050(2) 0.0377(14) Uani 1 1 d . . . . .
H23A H 0.2158 -0.0291 0.2757 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.1883 0.0358 0.2963 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.2188 -0.0147 0.3428 0.057 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
Pd1 Se1 2.3678(6) . ?
Pd1 N3 2.064(4) . ?
Pd1 N1 2.128(4) . ?
Pd1 C1 2.027(5) . ?
Se1 C7 1.933(5) . ?
Se1 C8 1.969(5) . ?
N3 N2 1.377(5) . ?
N3 C17 1.347(6) . ?
N1 C13 1.348(5) . ?
N1 C9 1.347(5) . ?
N2 C15 1.350(6) . ?
N2 C14 1.460(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C3 C2 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(8) . ?
C7 C2 1.388(7) . ?
C7 C6 1.383(7) . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.388(7) . ?
C10 C9 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(6) . ?
C15 C16 1.369(7) . ?
C15 C18 1.488(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(7) . ?
C17 C19 1.498(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.518(6) . ?
C9 C8 1.496(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.363(7) . ?
C6 H6 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F3 C35 1.345(7) . ?
F7 C50 1.282(6) . ?
F21 C42 1.317(6) . ?
F19 C42 1.312(6) . ?
F1 C35 1.280(7) . ?
F24 C43 1.347(6) . ?
F4 C34 1.330(6) . ?
F23 C43 1.334(6) . ?
F22 C43 1.324(6) . ?
F8 C50 1.297(6) . ?
F17 C59 1.325(6) . ?
F10 C51 1.340(6) . ?
F2 C35 1.303(7) . ?
F12 C51 1.338(5) . ?
F6 C34 1.313(6) . ?
F11 C51 1.341(6) . ?
F5 C34 1.318(7) . ?
F13 C58 1.266(6) . ?
F20 C42 1.300(6) . ?
F15 C58 1.316(6) . ?
F9 C50 1.352(7) . ?
F14 C58 1.292(6) . ?
F18 C59 1.325(6) . ?
F16 C59 1.279(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(6) . ?
C29 C28 1.398(6) . ?
C54 C55 1.380(7) . ?
C54 C53 1.388(6) . ?
C54 C58 1.487(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.387(7) . ?
C47 C48 1.391(7) . ?
C38 C39 1.385(7) . ?
C38 C42 1.495(6) . ?
C38 C37 1.396(7) . ?
C44 C49 1.396(6) . ?
C44 C45 1.408(6) . ?
C44 B1 1.638(6) . ?
C57 H57 0.9500 . ?
C57 C52 1.400(6) . ?
C57 C56 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(7) . ?
C36 C41 1.404(6) . ?
C36 C37 1.395(6) . ?
C36 B1 1.639(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(7) . ?
C43 C40 1.488(7) . ?
C59 C56 1.491(7) . ?
C46 C45 1.388(6) . ?
C46 C50 1.484(7) . ?
C30 C31 1.382(6) . ?
C30 C34 1.497(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.390(6) . ?
C32 C35 1.513(7) . ?
C32 C31 1.378(6) . ?
C32 C33 1.385(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.393(7) . ?
C37 H37 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.394(6) . ?
C45 H45 0.9500 . ?
C48 C51 1.491(7) . ?
C52 B1 1.637(6) . ?
C28 C33 1.405(6) . ?
C28 B1 1.626(6) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
O2 C26 1.436(8) . ?
O2 C24 1.412(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.489(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1 C22 1.431(6) . ?
O1 C20 1.422(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.478(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.498(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
N3 Pd1 Se1 167.23(11) . . ?
N3 Pd1 N1 90.33(14) . . ?
N1 Pd1 Se1 85.21(10) . . ?
C1 Pd1 Se1 92.16(15) . . ?
C1 Pd1 N3 92.96(19) . . ?
C1 Pd1 N1 175.6(2) . . ?
C7 Se1 Pd1 108.61(14) . . ?
C7 Se1 C8 98.6(2) . . ?
C8 Se1 Pd1 91.73(14) . . ?
N2 N3 Pd1 117.9(3) . . ?
C17 N3 Pd1 134.0(3) . . ?
C17 N3 N2 104.7(4) . . ?
C13 N1 Pd1 121.6(3) . . ?
C9 N1 Pd1 118.9(3) . . ?
C9 N1 C13 119.5(4) . . ?
N3 N2 C14 119.3(4) . . ?
C15 N2 N3 111.7(4) . . ?
C15 N2 C14 128.9(4) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C2 C7 Se1 116.5(4) . . ?
C6 C7 Se1 122.5(4) . . ?
C6 C7 C2 120.9(5) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C7 C2 H2 120.4 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
N2 C15 C16 105.9(4) . . ?
N2 C15 C18 122.9(5) . . ?
C16 C15 C18 131.2(5) . . ?
C15 C16 H16 126.1 . . ?
C15 C16 C17 107.7(4) . . ?
C17 C16 H16 126.1 . . ?
N3 C17 C16 110.0(4) . . ?
N3 C17 C19 121.4(5) . . ?
C16 C17 C19 128.6(5) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
N2 C14 C13 112.9(4) . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
N1 C13 C12 122.1(4) . . ?
N1 C13 C14 114.6(4) . . ?
C12 C13 C14 123.3(4) . . ?
N1 C9 C10 120.9(4) . . ?
N1 C9 C8 118.0(4) . . ?
C10 C9 C8 121.1(4) . . ?
Se1 C8 H8A 108.9 . . ?
Se1 C8 H8B 108.9 . . ?
C9 C8 Se1 113.2(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C29 H29 118.8 . . ?
C30 C29 C28 122.5(4) . . ?
C28 C29 H29 118.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 C58 120.5(4) . . ?
C53 C54 C58 119.2(4) . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.2(4) . . ?
C48 C47 H47 120.9 . . ?
C39 C38 C42 119.5(4) . . ?
C39 C38 C37 120.9(4) . . ?
C37 C38 C42 119.7(4) . . ?
C49 C44 C45 115.4(4) . . ?
C49 C44 B1 121.2(4) . . ?
C45 C44 B1 123.0(4) . . ?
C52 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C52 122.2(4) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(4) . . ?
C40 C39 H39 120.8 . . ?
C41 C36 B1 120.8(4) . . ?
C37 C36 C41 116.0(4) . . ?
C37 C36 B1 122.7(4) . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.7(4) . . ?
C56 C55 H55 120.7 . . ?
F24 C43 C40 112.3(4) . . ?
F23 C43 F24 105.4(4) . . ?
F23 C43 C40 113.1(5) . . ?
F22 C43 F24 105.1(5) . . ?
F22 C43 F23 107.5(5) . . ?
F22 C43 C40 112.8(4) . . ?
F17 C59 C56 112.9(4) . . ?
F18 C59 F17 101.6(5) . . ?
F18 C59 C56 113.9(4) . . ?
F16 C59 F17 107.9(5) . . ?
F16 C59 F18 106.6(5) . . ?
F16 C59 C56 113.2(5) . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 C50 118.8(4) . . ?
C45 C46 C50 120.4(4) . . ?
C29 C30 C34 119.1(4) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 C34 120.0(4) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 C44 122.8(5) . . ?
C48 C49 H49 118.6 . . ?
C31 C32 C35 118.8(4) . . ?
C31 C32 C33 121.5(4) . . ?
C33 C32 C35 119.7(4) . . ?
F3 C35 C32 110.4(5) . . ?
F1 C35 F3 107.0(6) . . ?
F1 C35 F2 107.5(6) . . ?
F1 C35 C32 114.3(4) . . ?
F2 C35 F3 102.6(4) . . ?
F2 C35 C32 114.2(5) . . ?
C36 C41 H41 118.8 . . ?
C40 C41 C36 122.4(4) . . ?
C40 C41 H41 118.8 . . ?
F21 C42 C38 112.7(4) . . ?
F19 C42 F21 104.8(5) . . ?
F19 C42 C38 113.4(4) . . ?
F20 C42 F21 105.4(5) . . ?
F20 C42 F19 106.1(5) . . ?
F20 C42 C38 113.6(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 C38 122.1(4) . . ?
C36 C37 H37 119.0 . . ?
C54 C53 H53 118.6 . . ?
C54 C53 C52 122.8(4) . . ?
C52 C53 H53 118.6 . . ?
F13 C58 F15 106.3(5) . . ?
F13 C58 F14 106.9(5) . . ?
F13 C58 C54 116.3(4) . . ?
F15 C58 C54 113.0(4) . . ?
F14 C58 F15 100.1(5) . . ?
F14 C58 C54 112.9(4) . . ?
C39 C40 C43 119.3(5) . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 C43 120.4(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
F7 C50 F8 111.3(6) . . ?
F7 C50 F9 101.8(6) . . ?
F7 C50 C46 114.1(5) . . ?
F8 C50 F9 100.1(5) . . ?
F8 C50 C46 115.6(4) . . ?
F9 C50 C46 112.1(5) . . ?
C47 C48 C51 121.0(4) . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 C51 118.5(5) . . ?
C57 C52 B1 122.9(4) . . ?
C53 C52 C57 115.6(4) . . ?
C53 C52 B1 121.0(4) . . ?
F10 C51 F11 105.5(4) . . ?
F10 C51 C48 111.9(4) . . ?
F12 C51 F10 107.3(4) . . ?
F12 C51 F11 105.6(4) . . ?
F12 C51 C48 113.6(5) . . ?
F11 C51 C48 112.3(4) . . ?
C57 C56 C59 119.7(4) . . ?
C55 C56 C57 120.4(4) . . ?
C55 C56 C59 119.8(4) . . ?
C29 C28 C33 115.4(4) . . ?
C29 C28 B1 122.6(4) . . ?
C33 C28 B1 121.5(4) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.8(4) . . ?
C32 C31 H31 121.1 . . ?
C32 C33 C28 121.9(4) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
F4 C34 C30 112.6(4) . . ?
F6 C34 F4 106.0(5) . . ?
F6 C34 F5 108.3(5) . . ?
F6 C34 C30 113.8(4) . . ?
F5 C34 F4 103.0(5) . . ?
F5 C34 C30 112.5(5) . . ?
C44 B1 C36 111.8(4) . . ?
C52 B1 C44 102.7(3) . . ?
C52 B1 C36 112.2(4) . . ?
C28 B1 C44 114.5(4) . . ?
C28 B1 C36 103.6(3) . . ?
C28 B1 C52 112.3(4) . . ?
C24 O2 C26 112.5(5) . . ?
O2 C26 H26A 109.7 . . ?
O2 C26 H26B 109.7 . . ?
O2 C26 C27 109.8(6) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
O2 C24 C25 110.0(5) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 O1 C22 113.7(4) . . ?
O1 C22 H22A 110.0 . . ?
O1 C22 H22B 110.0 . . ?
O1 C22 C23 108.6(4) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
O1 C20 C21 108.5(5) . . ?
O1 C20 H20A 110.0 . . ?
O1 C20 H20B 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 N2 C15 163.0(3) . . . . ?
Pd1 N3 N2 C14 -14.0(5) . . . . ?
Pd1 N3 C17 C16 -159.0(4) . . . . ?
Pd1 N3 C17 C19 19.8(7) . . . . ?
Pd1 N1 C13 C12 -176.3(4) . . . . ?
Pd1 N1 C13 C14 6.3(6) . . . . ?
Pd1 N1 C9 C10 176.8(4) . . . . ?
Pd1 N1 C9 C8 -0.4(6) . . . . ?
Se1 C7 C2 C3 -179.0(4) . . . . ?
Se1 C7 C6 C5 179.2(4) . . . . ?
N3 N2 C15 C16 -0.2(5) . . . . ?
N3 N2 C15 C18 178.5(4) . . . . ?
N3 N2 C14 C13 69.6(5) . . . . ?
N1 C9 C8 Se1 -27.4(6) . . . . ?
N2 N3 C17 C16 -1.3(5) . . . . ?
N2 N3 C17 C19 177.5(4) . . . . ?
N2 C15 C16 C17 -0.7(5) . . . . ?
N2 C14 C13 N1 -63.0(5) . . . . ?
N2 C14 C13 C12 119.7(5) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C3 C2 C7 0.7(9) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C2 C7 C6 C5 1.9(8) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C10 C9 C8 Se1 155.4(4) . . . . ?
C11 C10 C9 N1 0.3(7) . . . . ?
C11 C10 C9 C8 177.5(5) . . . . ?
C11 C12 C13 N1 -1.2(8) . . . . ?
C11 C12 C13 C14 176.0(5) . . . . ?
C15 N2 C14 C13 -106.8(5) . . . . ?
C15 C16 C17 N3 1.3(6) . . . . ?
C15 C16 C17 C19 -177.5(5) . . . . ?
C17 N3 N2 C15 0.9(5) . . . . ?
C17 N3 N2 C14 -176.0(4) . . . . ?
C18 C15 C16 C17 -179.2(5) . . . . ?
C14 N2 C15 C16 176.4(4) . . . . ?
C14 N2 C15 C18 -4.9(7) . . . . ?
C13 N1 C9 C10 -1.9(7) . . . . ?
C13 N1 C9 C8 -179.2(4) . . . . ?
C9 N1 C13 C12 2.4(7) . . . . ?
C9 N1 C13 C14 -175.0(4) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C6 C7 C2 C3 -1.6(8) . . . . ?
F24 C43 C40 C39 -36.1(7) . . . . ?
F24 C43 C40 C41 145.7(5) . . . . ?
F23 C43 C40 C39 -155.3(5) . . . . ?
F23 C43 C40 C41 26.6(7) . . . . ?
F22 C43 C40 C39 82.5(6) . . . . ?
F22 C43 C40 C41 -95.7(6) . . . . ?
F17 C59 C56 C57 -146.4(5) . . . . ?
F17 C59 C56 C55 37.8(7) . . . . ?
F18 C59 C56 C57 -31.3(7) . . . . ?
F18 C59 C56 C55 152.9(5) . . . . ?
F16 C59 C56 C57 90.6(6) . . . . ?
F16 C59 C56 C55 -85.2(6) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C29 C30 C34 F4 62.2(7) . . . . ?
C29 C30 C34 F6 -177.2(5) . . . . ?
C29 C30 C34 F5 -53.6(7) . . . . ?
C29 C28 C33 C32 -0.3(7) . . . . ?
C29 C28 B1 C44 -150.1(4) . . . . ?
C29 C28 B1 C36 87.9(5) . . . . ?
C29 C28 B1 C52 -33.4(6) . . . . ?
C54 C55 C56 C57 1.1(7) . . . . ?
C54 C55 C56 C59 176.9(4) . . . . ?
C54 C53 C52 C57 0.1(6) . . . . ?
C54 C53 C52 B1 -172.4(4) . . . . ?
C47 C46 C45 C44 0.6(7) . . . . ?
C47 C46 C50 F7 -46.1(8) . . . . ?
C47 C46 C50 F8 -177.1(5) . . . . ?
C47 C46 C50 F9 69.0(6) . . . . ?
C47 C48 C51 F10 118.3(5) . . . . ?
C47 C48 C51 F12 -3.4(7) . . . . ?
C47 C48 C51 F11 -123.3(5) . . . . ?
C38 C39 C40 C43 -179.4(5) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C44 C49 C48 C47 1.1(7) . . . . ?
C44 C49 C48 C51 179.4(4) . . . . ?
C57 C52 B1 C44 -87.7(5) . . . . ?
C57 C52 B1 C36 32.6(6) . . . . ?
C57 C52 B1 C28 148.8(4) . . . . ?
C39 C38 C42 F21 86.2(6) . . . . ?
C39 C38 C42 F19 -154.9(5) . . . . ?
C39 C38 C42 F20 -33.7(7) . . . . ?
C39 C38 C37 C36 2.8(7) . . . . ?
C36 C41 C40 C39 2.1(7) . . . . ?
C36 C41 C40 C43 -179.8(4) . . . . ?
C55 C54 C53 C52 0.4(7) . . . . ?
C55 C54 C58 F13 2.7(8) . . . . ?
C55 C54 C58 F15 126.0(6) . . . . ?
C55 C54 C58 F14 -121.4(6) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C48 C51 -177.9(4) . . . . ?
C30 C29 C28 C33 -0.5(7) . . . . ?
C30 C29 C28 B1 -172.0(4) . . . . ?
C49 C44 C45 C46 0.8(6) . . . . ?
C49 C44 B1 C36 -37.8(5) . . . . ?
C49 C44 B1 C52 82.8(5) . . . . ?
C49 C44 B1 C28 -155.2(4) . . . . ?
C49 C48 C51 F10 -60.0(6) . . . . ?
C49 C48 C51 F12 178.3(4) . . . . ?
C49 C48 C51 F11 58.4(6) . . . . ?
C35 C32 C31 C30 179.1(5) . . . . ?
C35 C32 C33 C28 -178.7(5) . . . . ?
C41 C36 C37 C38 -1.9(6) . . . . ?
C41 C36 B1 C44 159.1(4) . . . . ?
C41 C36 B1 C52 44.3(5) . . . . ?
C41 C36 B1 C28 -77.1(5) . . . . ?
C42 C38 C39 C40 -179.9(4) . . . . ?
C42 C38 C37 C36 -178.4(4) . . . . ?
C37 C38 C39 C40 -1.1(7) . . . . ?
C37 C38 C42 F21 -92.6(6) . . . . ?
C37 C38 C42 F19 26.3(7) . . . . ?
C37 C38 C42 F20 147.6(5) . . . . ?
C37 C36 C41 C40 -0.5(7) . . . . ?
C37 C36 B1 C44 -29.7(6) . . . . ?
C37 C36 B1 C52 -144.5(4) . . . . ?
C37 C36 B1 C28 94.1(5) . . . . ?
C53 C54 C55 C56 -1.0(7) . . . . ?
C53 C54 C58 F13 -176.6(5) . . . . ?
C53 C54 C58 F15 -53.3(6) . . . . ?
C53 C54 C58 F14 59.3(7) . . . . ?
C53 C52 B1 C44 84.2(5) . . . . ?
C53 C52 B1 C36 -155.5(4) . . . . ?
C53 C52 B1 C28 -39.3(5) . . . . ?
C58 C54 C55 C56 179.7(4) . . . . ?
C58 C54 C53 C52 179.7(4) . . . . ?
C45 C44 C49 C48 -1.7(6) . . . . ?
C45 C44 B1 C36 150.4(4) . . . . ?
C45 C44 B1 C52 -89.0(5) . . . . ?
C45 C44 B1 C28 33.1(6) . . . . ?
C45 C46 C50 F7 132.7(6) . . . . ?
C45 C46 C50 F8 1.6(7) . . . . ?
C45 C46 C50 F9 -112.2(6) . . . . ?
C50 C46 C45 C44 -178.1(4) . . . . ?
C48 C47 C46 C45 -1.3(7) . . . . ?
C48 C47 C46 C50 177.5(4) . . . . ?
C52 C57 C56 C55 -0.7(7) . . . . ?
C52 C57 C56 C59 -176.5(4) . . . . ?
C56 C57 C52 C53 0.1(6) . . . . ?
C56 C57 C52 B1 172.4(4) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C28 C29 C30 C34 179.2(5) . . . . ?
C31 C30 C34 F4 -119.5(6) . . . . ?
C31 C30 C34 F6 1.1(8) . . . . ?
C31 C30 C34 F5 124.7(6) . . . . ?
C31 C32 C35 F3 -50.2(7) . . . . ?
C31 C32 C35 F1 -170.9(6) . . . . ?
C31 C32 C35 F2 64.8(7) . . . . ?
C31 C32 C33 C28 0.6(7) . . . . ?
C33 C32 C35 F3 129.1(5) . . . . ?
C33 C32 C35 F1 8.5(8) . . . . ?
C33 C32 C35 F2 -115.9(5) . . . . ?
C33 C32 C31 C30 -0.2(7) . . . . ?
C33 C28 B1 C44 38.9(6) . . . . ?
C33 C28 B1 C36 -83.1(5) . . . . ?
C33 C28 B1 C52 155.6(4) . . . . ?
C34 C30 C31 C32 -178.8(5) . . . . ?
B1 C44 C49 C48 -174.0(4) . . . . ?
B1 C44 C45 C46 173.0(4) . . . . ?
B1 C36 C41 C40 171.3(4) . . . . ?
B1 C36 C37 C38 -173.5(4) . . . . ?
B1 C28 C33 C32 171.3(4) . . . . ?
C26 O2 C24 C25 175.9(5) . . . . ?
C24 O2 C26 C27 179.1(6) . . . . ?
C22 O1 C20 C21 179.8(5) . . . . ?
C20 O1 C22 C23 178.9(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_15lm_kumar_kks_99
_database_code_depnum_ccdc_archive 'CCDC 1428948'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_audit_creation_date             2015-06-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H22 Cl N3 O Pd), C H2 Cl2'
_chemical_formula_sum            'C39 H46 Cl4 N6 O2 Pd2'
_chemical_formula_weight         985.42
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.9985(7)
_cell_length_b                   9.7348(8)
_cell_length_c                   12.7904(10)
_cell_angle_alpha                94.752(2)
_cell_angle_beta                 97.174(2)
_cell_angle_gamma                111.388(2)
_cell_volume                     1025.05(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0475 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.9065.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4553
_reflns_number_total             5045
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.038
_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)+(0.0226P)²+0.4289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0541
_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
 Fixed Sof: C20(0.5) H20A(0.5) H20B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6A,H6B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C2(H2), C4(H4), C8(H8), C12(H12), C11(H11), C10(H10), C9(H9)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_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
Pd1 Pd 0.22967(2) 0.22628(2) 0.67748(2) 0.01166(5) Uani 1 1 d . . . . .
Cl1 Cl 0.04032(6) 0.33718(5) 0.67797(4) 0.01773(10) Uani 1 1 d . . . . .
O1 O -0.14189(16) 0.01986(15) 0.91406(10) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.06162(18) -0.00272(17) 0.69139(12) 0.0125(3) Uani 1 1 d . . . . .
C19 C 0.3876(2) 0.4224(2) 0.64720(16) 0.0191(4) Uani 1 1 d . . . . .
H19A H 0.3389 0.4537 0.5874 0.029 Uiso 1 1 calc GR . . . .
H19B H 0.4840 0.4102 0.6314 0.029 Uiso 1 1 calc GR . . . .
H19C H 0.4148 0.4964 0.7084 0.029 Uiso 1 1 calc GR . . . .
N2 N 0.34581(18) -0.00230(17) 0.60543(12) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.5872(2) 0.0343(2) 0.68945(16) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.6840 0.0237 0.7126 0.022 Uiso 1 1 calc R . . . .
N3 N 0.39578(18) 0.13064(17) 0.67052(12) 0.0137(3) Uani 1 1 d . . . . .
C3 C -0.1572(2) -0.2952(2) 0.67580(16) 0.0209(4) Uani 1 1 d . . . . .
H3 H -0.2328 -0.3922 0.6695 0.025 Uiso 1 1 calc R . . . .
C2 C -0.0491(2) -0.2559(2) 0.60437(15) 0.0171(4) Uani 1 1 d . . . . .
H2 H -0.0491 -0.3265 0.5507 0.021 Uiso 1 1 calc R . . . .
C5 C -0.0387(2) -0.0433(2) 0.76309(14) 0.0133(4) Uani 1 1 d . . . . .
C18 C 0.4316(3) -0.2130(2) 0.55905(17) 0.0219(4) Uani 1 1 d . . . . .
H18A H 0.3460 -0.2884 0.5839 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.5293 -0.2320 0.5723 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.4026 -0.2143 0.4840 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.1837(2) -0.0613(2) 0.54266(14) 0.0141(4) Uani 1 1 d . . . . .
H13A H 0.1719 -0.1456 0.4917 0.017 Uiso 1 1 calc R . . . .
H13B H 0.1673 0.0146 0.5035 0.017 Uiso 1 1 calc R . . . .
C17 C 0.6368(2) 0.2877(2) 0.80254(17) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.6542 0.2571 0.8709 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.5768 0.3513 0.8063 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.7393 0.3410 0.7822 0.035 Uiso 1 1 calc GR . . . .
C4 C -0.1510(2) -0.1878(2) 0.75664(15) 0.0182(4) Uani 1 1 d . . . . .
H4 H -0.2210 -0.2123 0.8058 0.022 Uiso 1 1 calc R . . . .
C1 C 0.0585(2) -0.1095(2) 0.61495(14) 0.0133(4) Uani 1 1 d . . . . .
C8 C -0.2823(2) 0.0618(2) 1.04766(15) 0.0186(4) Uani 1 1 d . . . . .
H8 H -0.3519 -0.0376 1.0307 0.022 Uiso 1 1 calc R . . . .
C7 C -0.1543(2) 0.1199(2) 0.99236(14) 0.0154(4) Uani 1 1 d . . . . .
C12 C -0.0502(2) 0.2688(2) 1.01706(15) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.0350 0.3079 0.9800 0.022 Uiso 1 1 calc R . . . .
C6 C -0.0196(2) 0.0784(2) 0.85055(14) 0.0151(4) Uani 1 1 d . . . . .
H6A H 0.0869 0.1115 0.8939 0.018 Uiso 1 1 calc R . . . .
H6B H -0.0311 0.1629 0.8204 0.018 Uiso 1 1 calc R . . . .
C14 C 0.4581(2) -0.0642(2) 0.61630(15) 0.0160(4) Uani 1 1 d . . . . .
C11 C -0.0755(3) 0.3577(2) 1.09786(16) 0.0228(4) Uani 1 1 d . . . . .
H11 H -0.0062 0.4572 1.1148 0.027 Uiso 1 1 calc R . . . .
C16 C 0.5435(2) 0.1536(2) 0.72204(15) 0.0165(4) Uani 1 1 d . . . . .
C10 C -0.2018(3) 0.3015(2) 1.15389(16) 0.0246(5) Uani 1 1 d . . . . .
H10 H -0.2171 0.3624 1.2080 0.029 Uiso 1 1 calc R . . . .
C9 C -0.3055(3) 0.1526(2) 1.12806(16) 0.0233(4) Uani 1 1 d . . . . .
H9 H -0.3908 0.1138 1.1650 0.028 Uiso 1 1 calc R . . . .
Cl2 Cl -0.41776(8) -0.36262(7) 0.95845(5) 0.03752(15) Uani 1 1 d . . . . .
C20 C -0.6051(5) -0.5107(5) 0.9519(3) 0.0243(9) Uani 0.5 1 d . . P . .
H20A H -0.6428 -0.5627 0.8798 0.029 Uiso 0.5 1 calc R . P . .
H20B H -0.6848 -0.4722 0.9713 0.029 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
Pd1 Cl1 2.3264(5) . ?
Pd1 N1 2.2276(16) . ?
Pd1 C19 2.0238(19) . ?
Pd1 N3 2.0355(16) . ?
O1 C7 1.382(2) . ?
O1 C6 1.428(2) . ?
N1 C5 1.348(2) . ?
N1 C1 1.357(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2 N3 1.369(2) . ?
N2 C13 1.456(2) . ?
N2 C14 1.352(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(3) . ?
C15 C16 1.403(3) . ?
N3 C16 1.339(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(3) . ?
C3 C4 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(3) . ?
C5 C4 1.390(3) . ?
C5 C6 1.506(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C14 1.489(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C1 1.514(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.494(3) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.393(3) . ?
C8 C9 1.386(3) . ?
C7 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(3) . ?
C9 H9 0.9300 . ?
Cl2 C20 1.761(4) . ?
Cl2 C20 1.800(4) 2_447 ?
C20 Cl2 1.800(4) 2_447 ?
C20 H20A 0.9700 . ?
C20 H20B 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
N1 Pd1 Cl1 96.59(4) . . ?
C19 Pd1 Cl1 87.39(6) . . ?
C19 Pd1 N1 172.56(7) . . ?
C19 Pd1 N3 91.46(7) . . ?
N3 Pd1 Cl1 177.58(4) . . ?
N3 Pd1 N1 84.33(6) . . ?
C7 O1 C6 116.49(15) . . ?
C5 N1 Pd1 127.41(13) . . ?
C5 N1 C1 118.29(16) . . ?
C1 N1 Pd1 114.24(12) . . ?
Pd1 C19 H19A 109.5 . . ?
Pd1 C19 H19B 109.5 . . ?
Pd1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 N2 C13 118.85(15) . . ?
C14 N2 N3 111.37(15) . . ?
C14 N2 C13 129.62(16) . . ?
C14 C15 H15 126.7 . . ?
C14 C15 C16 106.66(17) . . ?
C16 C15 H15 126.7 . . ?
N2 N3 Pd1 116.34(11) . . ?
C16 N3 Pd1 137.06(14) . . ?
C16 N3 N2 106.16(15) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.15(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.55(18) . . ?
C1 C2 H2 120.7 . . ?
N1 C5 C4 122.03(18) . . ?
N1 C5 C6 115.40(16) . . ?
C4 C5 C6 122.57(17) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
N2 C13 C1 109.97(15) . . ?
H13A C13 H13B 108.2 . . ?
C1 C13 H13A 109.7 . . ?
C1 C13 H13B 109.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C3 C4 C5 119.18(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C1 C2 122.67(17) . . ?
N1 C1 C13 116.25(16) . . ?
C2 C1 C13 121.05(17) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.76(19) . . ?
O1 C7 C8 115.07(17) . . ?
O1 C7 C12 124.53(18) . . ?
C12 C7 C8 120.39(18) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 118.91(19) . . ?
C11 C12 H12 120.5 . . ?
O1 C6 C5 108.02(15) . . ?
O1 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C14 C15 106.29(17) . . ?
N2 C14 C18 122.70(17) . . ?
C15 C14 C18 130.98(18) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C15 C16 C17 128.67(18) . . ?
N3 C16 C15 109.51(17) . . ?
N3 C16 C17 121.81(18) . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C20 Cl2 C20 70.5(2) . 2_447 ?
Cl2 C20 Cl2 109.5(2) . 2_447 ?
Cl2 C20 H20A 109.8 . . ?
Cl2 C20 H20A 109.8 2_447 . ?
Cl2 C20 H20B 109.8 . . ?
Cl2 C20 H20B 109.8 2_447 . ?
H20A C20 H20B 108.2 . . ?

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
Pd1 N1 C5 C4 172.79(13) . . . . ?
Pd1 N1 C5 C6 -7.6(2) . . . . ?
Pd1 N1 C1 C2 -173.80(14) . . . . ?
Pd1 N1 C1 C13 8.02(19) . . . . ?
Pd1 N3 C16 C15 171.59(14) . . . . ?
Pd1 N3 C16 C17 -7.2(3) . . . . ?
O1 C7 C12 C11 -179.81(17) . . . . ?
N1 C5 C4 C3 1.9(3) . . . . ?
N1 C5 C6 O1 175.73(15) . . . . ?
N2 N3 C16 C15 -0.1(2) . . . . ?
N2 N3 C16 C17 -178.84(17) . . . . ?
N2 C13 C1 N1 58.7(2) . . . . ?
N2 C13 C1 C2 -119.51(19) . . . . ?
N3 N2 C13 C1 -69.3(2) . . . . ?
N3 N2 C14 C15 -1.4(2) . . . . ?
N3 N2 C14 C18 176.74(17) . . . . ?
C3 C2 C1 N1 -0.7(3) . . . . ?
C3 C2 C1 C13 177.43(17) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C5 N1 C1 C2 3.6(3) . . . . ?
C5 N1 C1 C13 -174.60(15) . . . . ?
C13 N2 N3 Pd1 3.1(2) . . . . ?
C13 N2 N3 C16 176.79(15) . . . . ?
C13 N2 C14 C15 -176.70(17) . . . . ?
C13 N2 C14 C18 1.5(3) . . . . ?
C4 C3 C2 C1 -1.7(3) . . . . ?
C4 C5 C6 O1 -4.7(2) . . . . ?
C1 N1 C5 C4 -4.2(3) . . . . ?
C1 N1 C5 C6 175.40(15) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C7 O1 C6 C5 -173.63(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C6 O1 C7 C8 175.46(16) . . . . ?
C6 O1 C7 C12 -4.4(3) . . . . ?
C6 C5 C4 C3 -177.64(18) . . . . ?
C14 N2 N3 Pd1 -172.74(12) . . . . ?
C14 N2 N3 C16 0.9(2) . . . . ?
C14 N2 C13 C1 105.7(2) . . . . ?
C14 C15 C16 N3 -0.8(2) . . . . ?
C14 C15 C16 C17 177.88(19) . . . . ?
C11 C10 C9 C8 0.2(3) . . . . ?
C16 C15 C14 N2 1.3(2) . . . . ?
C16 C15 C14 C18 -176.6(2) . . . . ?
C9 C8 C7 O1 179.83(17) . . . . ?
C9 C8 C7 C12 -0.3(3) . . . . ?
C20 Cl2 C20 Cl2 0.000(0) 2_447 . . 2_447 ?

_olex2_submission_special_instructions 'No special instructions were received'
