# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1021492'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;


_chemical_formula_sum            'C93 H95 N2 P Pd'
_chemical_formula_moiety         'C93 H95 N2 P Pd'
_chemical_formula_weight         1378.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.1659(8)
_cell_length_b                   25.5435(14)
_cell_length_c                   20.2558(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.695(7)
_cell_angle_gamma                90.0000
_cell_volume                     7293.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54701
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912.00
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.962

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            72920
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13329
_reflns_number_gt                11033
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1459
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13329
_refine_ls_number_parameters     864
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0592P)²+16.8326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.016
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.31473(2) 0.66628(2) 0.35836(2) 0.02064(10) Uani 1.0 4 d . . .
P1 P 0.37165(6) 0.59677(4) 0.41667(4) 0.0209(2) Uani 1.0 4 d . . .
N2 N 0.28289(18) 0.77744(10) 0.29604(13) 0.0150(6) Uani 1.0 4 d . . .
N5 N 0.22838(18) 0.71633(10) 0.23112(13) 0.0145(6) Uani 1.0 4 d . . .
C1 C 0.2727(3) 0.72404(13) 0.29336(16) 0.0155(7) Uani 1.0 4 d . . .
C3 C 0.2472(3) 0.80116(13) 0.23738(16) 0.0165(7) Uani 1.0 4 d . . .
C4 C 0.2133(3) 0.76286(13) 0.19676(16) 0.0169(7) Uani 1.0 4 d . . .
C6 C 0.3406(3) 0.80397(12) 0.34861(16) 0.0153(7) Uani 1.0 4 d . . .
C7 C 0.4311(3) 0.82009(13) 0.33663(17) 0.0185(8) Uani 1.0 4 d . . .
C8 C 0.4884(3) 0.84455(14) 0.38732(18) 0.0225(8) Uani 1.0 4 d . . .
C9 C 0.4567(3) 0.85381(15) 0.44853(18) 0.0240(8) Uani 1.0 4 d . . .
C10 C 0.3653(3) 0.83769(14) 0.45875(18) 0.0218(8) Uani 1.0 4 d . . .
C11 C 0.3055(3) 0.81329(13) 0.40998(17) 0.0171(7) Uani 1.0 4 d . . .
C12 C 0.4677(3) 0.81258(14) 0.26901(17) 0.0197(8) Uani 1.0 4 d . . .
C13 C 0.5716(3) 0.79543(14) 0.27710(16) 0.0199(8) Uani 1.0 4 d . . .
C14 C 0.5930(3) 0.74491(16) 0.29803(19) 0.0302(9) Uani 1.0 4 d . . .
C15 C 0.6864(3) 0.72802(19) 0.3072(2) 0.0398(11) Uani 1.0 4 d . . .
C16 C 0.7592(3) 0.76172(19) 0.29554(19) 0.0357(11) Uani 1.0 4 d . . .
C17 C 0.7390(3) 0.81165(18) 0.27553(19) 0.0333(10) Uani 1.0 4 d . . .
C18 C 0.6454(3) 0.82876(16) 0.26538(19) 0.0274(9) Uani 1.0 4 d . . .
C19 C 0.4501(3) 0.86006(15) 0.22393(18) 0.0231(8) Uani 1.0 4 d . . .
C20 C 0.4355(3) 0.85265(17) 0.1560(2) 0.0334(10) Uani 1.0 4 d . . .
C21 C 0.4221(4) 0.89402(18) 0.1132(3) 0.0416(11) Uani 1.0 4 d . . .
C22 C 0.4230(3) 0.94494(18) 0.1373(3) 0.0395(11) Uani 1.0 4 d . . .
C23 C 0.4366(3) 0.95295(17) 0.2047(3) 0.0376(10) Uani 1.0 4 d . . .
C24 C 0.4494(3) 0.91090(15) 0.2479(2) 0.0299(9) Uani 1.0 4 d . . .
C25 C 0.5194(3) 0.87992(18) 0.5029(2) 0.0366(11) Uani 1.0 4 d . . .
C26 C 0.2047(3) 0.79954(13) 0.42253(17) 0.0170(7) Uani 1.0 4 d . . .
C27 C 0.1337(3) 0.84339(13) 0.40339(16) 0.0179(7) Uani 1.0 4 d . . .
C28 C 0.1587(3) 0.89382(14) 0.38881(18) 0.0254(8) Uani 1.0 4 d . . .
C29 C 0.0907(3) 0.93266(16) 0.3786(2) 0.0337(10) Uani 1.0 4 d . . .
C30 C -0.0038(3) 0.92087(17) 0.3823(2) 0.0356(10) Uani 1.0 4 d . . .
C31 C -0.0300(3) 0.87044(16) 0.3962(2) 0.0335(10) Uani 1.0 4 d . . .
C32 C 0.0379(3) 0.83243(15) 0.40709(19) 0.0250(8) Uani 1.0 4 d . . .
C33 C 0.1964(3) 0.78428(14) 0.49464(17) 0.0202(8) Uani 1.0 4 d . . .
C34 C 0.1794(3) 0.82169(15) 0.54175(18) 0.0238(8) Uani 1.0 4 d . . .
C35 C 0.1714(3) 0.80798(16) 0.60703(18) 0.0282(9) Uani 1.0 4 d . . .
C36 C 0.1781(3) 0.75639(19) 0.6258(2) 0.0368(11) Uani 1.0 4 d . . .
C37 C 0.1934(3) 0.71879(17) 0.5797(3) 0.0367(10) Uani 1.0 4 d . . .
C38 C 0.2038(3) 0.73218(15) 0.5142(2) 0.0288(9) Uani 1.0 4 d . . .
C39 C 0.2028(3) 0.66507(12) 0.20473(16) 0.0146(7) Uani 1.0 4 d . . .
C40 C 0.1170(3) 0.64260(13) 0.21784(16) 0.0169(7) Uani 1.0 4 d . . .
C41 C 0.0923(3) 0.59465(13) 0.18993(17) 0.0179(7) Uani 1.0 4 d . . .
C42 C 0.1509(3) 0.56818(13) 0.14988(16) 0.0169(7) Uani 1.0 4 d . . .
C43 C 0.2370(3) 0.59105(13) 0.13892(16) 0.0163(7) Uani 1.0 4 d . . .
C44 C 0.2642(2) 0.63984(13) 0.16527(16) 0.0146(7) Uani 1.0 4 d . . .
C45 C 0.0520(3) 0.67229(13) 0.26086(17) 0.0198(8) Uani 1.0 4 d . . .
C46 C -0.0243(3) 0.63706(14) 0.28590(19) 0.0251(8) Uani 1.0 4 d . . .
C47 C 0.0004(4) 0.60404(19) 0.3383(3) 0.0456(12) Uani 1.0 4 d . . .
C48 C -0.0665(4) 0.5701(2) 0.3614(3) 0.0553(14) Uani 1.0 4 d . . .
C49 C -0.1575(4) 0.56927(19) 0.3308(3) 0.0507(13) Uani 1.0 4 d . . .
C50 C -0.1824(4) 0.60201(19) 0.2795(3) 0.0524(14) Uani 1.0 4 d . . .
C51 C -0.1166(3) 0.63616(16) 0.2568(3) 0.0367(10) Uani 1.0 4 d . . .
C52 C 0.0116(3) 0.72027(14) 0.22554(18) 0.0211(8) Uani 1.0 4 d . . .
C53 C 0.0121(3) 0.76754(14) 0.2592(2) 0.0276(9) Uani 1.0 4 d . . .
C54 C -0.0242(3) 0.81221(16) 0.2277(3) 0.0339(10) Uani 1.0 4 d . . .
C55 C -0.0633(3) 0.80983(17) 0.1635(3) 0.0408(12) Uani 1.0 4 d . . .
C56 C -0.0654(3) 0.76307(18) 0.1290(3) 0.0386(11) Uani 1.0 4 d . . .
C57 C -0.0267(3) 0.71851(15) 0.16004(19) 0.0266(9) Uani 1.0 4 d . . .
C58 C 0.1215(3) 0.51641(14) 0.11911(18) 0.0224(8) Uani 1.0 4 d . . .
C59 C 0.3572(3) 0.66414(13) 0.15080(17) 0.0173(7) Uani 1.0 4 d . . .
C60 C 0.3507(3) 0.69439(13) 0.08567(17) 0.0175(7) Uani 1.0 4 d . . .
C61 C 0.2776(3) 0.68826(14) 0.03526(18) 0.0225(8) Uani 1.0 4 d . . .
C62 C 0.2787(3) 0.71473(15) -0.02428(19) 0.0290(9) Uani 1.0 4 d . . .
C63 C 0.3528(3) 0.74828(15) -0.03389(19) 0.0282(9) Uani 1.0 4 d . . .
C64 C 0.4259(3) 0.75456(14) 0.01554(19) 0.0258(8) Uani 1.0 4 d . . .
C65 C 0.4252(3) 0.72741(14) 0.07426(18) 0.0224(8) Uani 1.0 4 d . . .
C66 C 0.4377(2) 0.62405(13) 0.15434(17) 0.0168(7) Uani 1.0 4 d . . .
C67 C 0.4687(3) 0.60136(14) 0.09849(18) 0.0221(8) Uani 1.0 4 d . . .
C68 C 0.5422(3) 0.56543(14) 0.1037(2) 0.0266(9) Uani 1.0 4 d . . .
C69 C 0.5861(3) 0.55216(14) 0.1656(2) 0.0270(9) Uani 1.0 4 d . . .
C70 C 0.5551(3) 0.57429(14) 0.22161(19) 0.0251(8) Uani 1.0 4 d . . .
C71 C 0.4810(3) 0.61038(14) 0.21657(18) 0.0216(8) Uani 1.0 4 d . . .
C72 C 0.4936(3) 0.60595(14) 0.45875(17) 0.0217(8) Uani 1.0 4 d . . .
C73 C 0.5000(3) 0.66090(15) 0.4889(2) 0.0294(9) Uani 1.0 4 d . . .
C74 C 0.5966(3) 0.67101(16) 0.5274(2) 0.0335(10) Uani 1.0 4 d . . .
C75 C 0.6763(3) 0.66199(18) 0.4840(3) 0.0392(11) Uani 1.0 4 d . . .
C76 C 0.6697(3) 0.60850(18) 0.4526(3) 0.0391(11) Uani 1.0 4 d . . .
C77 C 0.5736(3) 0.59893(17) 0.4140(2) 0.0316(9) Uani 1.0 4 d . . .
C78 C 0.3850(3) 0.54020(13) 0.36140(17) 0.0213(8) Uani 1.0 4 d . . .
C79 C 0.4200(3) 0.48851(14) 0.39394(19) 0.0277(9) Uani 1.0 4 d . . .
C80 C 0.4408(3) 0.44859(15) 0.3411(2) 0.0305(9) Uani 1.0 4 d . . .
C81 C 0.3535(3) 0.43897(15) 0.2932(2) 0.0319(9) Uani 1.0 4 d . . .
C82 C 0.3166(3) 0.49001(16) 0.2617(2) 0.0346(10) Uani 1.0 4 d . . .
C83 C 0.2969(3) 0.53064(15) 0.31281(19) 0.0291(9) Uani 1.0 4 d . . .
C84 C 0.3076(3) 0.5676(2) 0.4852(2) 0.0397(11) Uani 1.0 4 d . . .
C85 C 0.3273(4) 0.5913(3) 0.5511(3) 0.0502(13) Uani 1.0 4 d . . .
C86 C 0.2743(3) 0.5636(2) 0.6034(3) 0.0429(12) Uani 1.0 4 d . . .
C87 C 0.1690(4) 0.5607(3) 0.5837(3) 0.0531(13) Uani 1.0 4 d . . .
C88 C 0.1489(4) 0.5379(3) 0.5192(3) 0.0640(17) Uani 1.0 4 d . . .
C89 C 0.2011(3) 0.56455(19) 0.4639(3) 0.0402(11) Uani 1.0 4 d . . .
C91 C 0.2457(4) 0.55717(13) 0.9207(4) 0.160(7) Uani 1.0 4 d . . .
C92 C 0.2611(3) 0.5174(2) 0.9674(3) 0.102(4) Uani 1.0 4 d . . .
C93 C 0.2233(3) 0.46790(16) 0.95397(16) 0.0561(14) Uani 1.0 4 d . . .
C94 C 0.1701(3) 0.45812(15) 0.8939(2) 0.0611(15) Uani 1.0 4 d . . .
C95 C 0.1546(3) 0.4979(3) 0.84717(17) 0.113(4) Uani 1.0 4 d . . .
C96 C 0.1924(4) 0.54739(19) 0.8606(3) 0.152(6) Uani 1.0 4 d . . .
H3 H 0.2469 0.8376 0.2278 0.0198 Uiso 1.0 4 calc R . .
H4 H 0.1844 0.7668 0.1527 0.0203 Uiso 1.0 4 calc R . .
H8 H 0.5507 0.8551 0.3796 0.0270 Uiso 1.0 4 calc R . .
H10 H 0.3431 0.8437 0.5009 0.0262 Uiso 1.0 4 calc R . .
H12 H 0.4307 0.7830 0.2469 0.0236 Uiso 1.0 4 calc R . .
H14 H 0.5433 0.7216 0.3062 0.0362 Uiso 1.0 4 calc R . .
H15 H 0.7004 0.6932 0.3215 0.0478 Uiso 1.0 4 calc R . .
H16 H 0.8231 0.7500 0.3015 0.0429 Uiso 1.0 4 calc R . .
H17 H 0.7892 0.8350 0.2684 0.0399 Uiso 1.0 4 calc R . .
H18 H 0.6321 0.8635 0.2503 0.0329 Uiso 1.0 4 calc R . .
H20 H 0.4347 0.8181 0.1388 0.0400 Uiso 1.0 4 calc R . .
H21 H 0.4122 0.8879 0.0668 0.0500 Uiso 1.0 4 calc R . .
H22 H 0.4144 0.9738 0.1077 0.0474 Uiso 1.0 4 calc R . .
H23 H 0.4372 0.9876 0.2218 0.0451 Uiso 1.0 4 calc R . .
H24 H 0.4578 0.9170 0.2944 0.0359 Uiso 1.0 4 calc R . .
H25A H 0.5704 0.8988 0.4837 0.0440 Uiso 1.0 4 calc R . .
H25B H 0.5470 0.8534 0.5340 0.0440 Uiso 1.0 4 calc R . .
H25C H 0.4819 0.9046 0.5265 0.0440 Uiso 1.0 4 calc R . .
H26 H 0.1852 0.7685 0.3944 0.0204 Uiso 1.0 4 calc R . .
H28 H 0.2235 0.9021 0.3857 0.0304 Uiso 1.0 4 calc R . .
H29 H 0.1090 0.9674 0.3690 0.0405 Uiso 1.0 4 calc R . .
H30 H -0.0506 0.9475 0.3752 0.0428 Uiso 1.0 4 calc R . .
H31 H -0.0950 0.8621 0.3983 0.0402 Uiso 1.0 4 calc R . .
H32 H 0.0194 0.7979 0.4173 0.0299 Uiso 1.0 4 calc R . .
H34 H 0.1733 0.8574 0.5289 0.0285 Uiso 1.0 4 calc R . .
H35 H 0.1612 0.8342 0.6388 0.0338 Uiso 1.0 4 calc R . .
H36 H 0.1721 0.7468 0.6705 0.0441 Uiso 1.0 4 calc R . .
H37 H 0.1969 0.6830 0.5926 0.0440 Uiso 1.0 4 calc R . .
H38 H 0.2160 0.7058 0.4831 0.0346 Uiso 1.0 4 calc R . .
H41 H 0.0336 0.5793 0.1983 0.0215 Uiso 1.0 4 calc R . .
H43 H 0.2786 0.5729 0.1128 0.0195 Uiso 1.0 4 calc R . .
H45 H 0.0928 0.6848 0.3009 0.0237 Uiso 1.0 4 calc R . .
H47 H 0.0636 0.6042 0.3591 0.0547 Uiso 1.0 4 calc R . .
H48 H -0.0491 0.5478 0.3980 0.0664 Uiso 1.0 4 calc R . .
H49 H -0.2029 0.5458 0.3457 0.0608 Uiso 1.0 4 calc R . .
H50 H -0.2455 0.6016 0.2587 0.0629 Uiso 1.0 4 calc R . .
H51 H -0.1353 0.6591 0.2209 0.0441 Uiso 1.0 4 calc R . .
H53 H 0.0376 0.7692 0.3043 0.0332 Uiso 1.0 4 calc R . .
H54 H -0.0221 0.8446 0.2509 0.0407 Uiso 1.0 4 calc R . .
H55 H -0.0891 0.8405 0.1422 0.0489 Uiso 1.0 4 calc R . .
H56 H -0.0931 0.7615 0.0844 0.0463 Uiso 1.0 4 calc R . .
H57 H -0.0266 0.6865 0.1361 0.0319 Uiso 1.0 4 calc R . .
H58A H 0.1724 0.4908 0.1292 0.0268 Uiso 1.0 4 calc R . .
H58B H 0.1093 0.5205 0.0709 0.0268 Uiso 1.0 4 calc R . .
H58C H 0.0637 0.5042 0.1371 0.0268 Uiso 1.0 4 calc R . .
H59 H 0.3744 0.6902 0.1869 0.0208 Uiso 1.0 4 calc R . .
H61 H 0.2262 0.6656 0.0417 0.0270 Uiso 1.0 4 calc R . .
H62 H 0.2285 0.7099 -0.0585 0.0348 Uiso 1.0 4 calc R . .
H63 H 0.3533 0.7669 -0.0745 0.0339 Uiso 1.0 4 calc R . .
H64 H 0.4768 0.7776 0.0092 0.0310 Uiso 1.0 4 calc R . .
H65 H 0.4767 0.7314 0.1076 0.0269 Uiso 1.0 4 calc R . .
H67 H 0.4392 0.6106 0.0559 0.0266 Uiso 1.0 4 calc R . .
H68 H 0.5625 0.5499 0.0649 0.0319 Uiso 1.0 4 calc R . .
H69 H 0.6373 0.5280 0.1694 0.0324 Uiso 1.0 4 calc R . .
H70 H 0.5846 0.5648 0.2641 0.0301 Uiso 1.0 4 calc R . .
H71 H 0.4603 0.6256 0.2554 0.0260 Uiso 1.0 4 calc R . .
H72 H 0.5033 0.5800 0.4957 0.0260 Uiso 1.0 4 calc R . .
H73A H 0.4890 0.6871 0.4530 0.0352 Uiso 1.0 4 calc R . .
H73B H 0.4497 0.6652 0.5191 0.0352 Uiso 1.0 4 calc R . .
H74A H 0.5993 0.7076 0.5438 0.0402 Uiso 1.0 4 calc R . .
H74B H 0.6049 0.6474 0.5663 0.0402 Uiso 1.0 4 calc R . .
H75A H 0.6734 0.6890 0.4489 0.0470 Uiso 1.0 4 calc R . .
H75B H 0.7380 0.6655 0.5112 0.0470 Uiso 1.0 4 calc R . .
H76A H 0.6809 0.5816 0.4876 0.0469 Uiso 1.0 4 calc R . .
H76B H 0.7200 0.6049 0.4222 0.0469 Uiso 1.0 4 calc R . .
H77A H 0.5715 0.5630 0.3957 0.0380 Uiso 1.0 4 calc R . .
H77B H 0.5645 0.6238 0.3764 0.0380 Uiso 1.0 4 calc R . .
H78 H 0.4357 0.5508 0.3330 0.0256 Uiso 1.0 4 calc R . .
H79A H 0.4782 0.4950 0.4240 0.0332 Uiso 1.0 4 calc R . .
H79B H 0.3710 0.4744 0.4207 0.0332 Uiso 1.0 4 calc R . .
H80A H 0.4929 0.4617 0.3165 0.0365 Uiso 1.0 4 calc R . .
H80B H 0.4617 0.4152 0.3628 0.0365 Uiso 1.0 4 calc R . .
H81A H 0.3034 0.4226 0.3171 0.0383 Uiso 1.0 4 calc R . .
H81B H 0.3694 0.4145 0.2581 0.0383 Uiso 1.0 4 calc R . .
H82A H 0.3640 0.5041 0.2335 0.0415 Uiso 1.0 4 calc R . .
H82B H 0.2575 0.4829 0.2328 0.0415 Uiso 1.0 4 calc R . .
H83A H 0.2441 0.5186 0.3376 0.0349 Uiso 1.0 4 calc R . .
H83B H 0.2774 0.5638 0.2902 0.0349 Uiso 1.0 4 calc R . .
H84 H 0.3300 0.5305 0.4899 0.0477 Uiso 1.0 4 calc R . .
H85A H 0.3085 0.6286 0.5488 0.0603 Uiso 1.0 4 calc R . .
H85B H 0.3964 0.5896 0.5647 0.0603 Uiso 1.0 4 calc R . .
H86A H 0.2998 0.5277 0.6102 0.0515 Uiso 1.0 4 calc R . .
H86B H 0.2858 0.5827 0.6460 0.0515 Uiso 1.0 4 calc R . .
H87A H 0.1388 0.5394 0.6166 0.0638 Uiso 1.0 4 calc R . .
H87B H 0.1416 0.5964 0.5837 0.0638 Uiso 1.0 4 calc R . .
H88A H 0.0797 0.5398 0.5064 0.0769 Uiso 1.0 4 calc R . .
H88B H 0.1668 0.5005 0.5216 0.0769 Uiso 1.0 4 calc R . .
H89A H 0.1900 0.5442 0.4223 0.0482 Uiso 1.0 4 calc R . .
H89B H 0.1756 0.6003 0.4554 0.0482 Uiso 1.0 4 calc R . .
H91 H 0.2715 0.5910 0.9299 0.1918 Uiso 1.0 4 calc R . .
H92 H 0.2975 0.5241 1.0085 0.1229 Uiso 1.0 4 calc R . .
H93 H 0.2339 0.4407 0.9859 0.0673 Uiso 1.0 4 calc R . .
H94 H 0.1442 0.4243 0.8847 0.0733 Uiso 1.0 4 calc R . .
H95 H 0.1182 0.4912 0.8061 0.1352 Uiso 1.0 4 calc R . .
H96 H 0.1818 0.5746 0.8287 0.1821 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 P1 2.2380(11) yes . .
Pd1 C1 2.027(4) yes . .
P1 C72 1.864(4) yes . .
P1 C78 1.849(4) yes . .
P1 C84 1.886(5) yes . .
N2 C1 1.372(5) yes . .
N2 C3 1.384(4) yes . .
N2 C6 1.445(4) yes . .
N5 C1 1.366(4) yes . .
N5 C4 1.383(5) yes . .
N5 C39 1.447(4) yes . .
C3 C4 1.337(5) yes . .
C6 C7 1.390(5) yes . .
C6 C11 1.404(5) yes . .
C7 C8 1.392(5) yes . .
C7 C12 1.524(5) yes . .
C8 C9 1.381(6) yes . .
C9 C10 1.394(5) yes . .
C9 C25 1.502(6) yes . .
C10 C11 1.384(5) yes . .
C11 C26 1.517(5) yes . .
C12 C13 1.529(5) yes . .
C12 C19 1.524(6) yes . .
C13 C14 1.383(6) yes . .
C13 C18 1.387(6) yes . .
C14 C15 1.386(6) yes . .
C15 C16 1.381(7) yes . .
C16 C17 1.360(7) yes . .
C17 C18 1.392(6) yes . .
C19 C20 1.383(6) yes . .
C19 C24 1.387(6) yes . .
C20 C21 1.368(7) yes . .
C21 C22 1.389(7) yes . .
C22 C23 1.375(7) yes . .
C23 C24 1.386(6) yes . .
C26 C27 1.529(5) yes . .
C26 C33 1.528(5) yes . .
C27 C28 1.376(5) yes . .
C27 C32 1.395(5) yes . .
C28 C29 1.384(6) yes . .
C29 C30 1.382(6) yes . .
C30 C31 1.378(6) yes . .
C31 C32 1.369(6) yes . .
C33 C34 1.388(6) yes . .
C33 C38 1.390(6) yes . .
C34 C35 1.384(6) yes . .
C35 C36 1.372(7) yes . .
C36 C37 1.373(7) yes . .
C37 C38 1.391(6) yes . .
C39 C40 1.393(5) yes . .
C39 C44 1.396(5) yes . .
C40 C41 1.379(5) yes . .
C40 C45 1.530(5) yes . .
C41 C42 1.392(5) yes . .
C42 C43 1.391(5) yes . .
C42 C58 1.503(5) yes . .
C43 C44 1.395(5) yes . .
C44 C59 1.512(5) yes . .
C45 C46 1.531(5) yes . .
C45 C52 1.503(5) yes . .
C46 C47 1.374(6) yes . .
C46 C51 1.381(6) yes . .
C47 C48 1.398(8) yes . .
C48 C49 1.373(7) yes . .
C49 C50 1.354(8) yes . .
C50 C51 1.387(7) yes . .
C52 C53 1.386(6) yes . .
C52 C57 1.384(5) yes . .
C53 C54 1.381(6) yes . .
C54 C55 1.364(7) yes . .
C55 C56 1.382(7) yes . .
C56 C57 1.386(6) yes . .
C59 C60 1.524(5) yes . .
C59 C66 1.528(5) yes . .
C60 C61 1.389(5) yes . .
C60 C65 1.388(5) yes . .
C61 C62 1.384(6) yes . .
C62 C63 1.385(6) yes . .
C63 C64 1.376(5) yes . .
C64 C65 1.378(6) yes . .
C66 C67 1.381(5) yes . .
C66 C71 1.391(5) yes . .
C67 C68 1.384(5) yes . .
C68 C69 1.384(6) yes . .
C69 C70 1.378(6) yes . .
C70 C71 1.393(5) yes . .
C72 C73 1.530(6) yes . .
C72 C77 1.531(6) yes . .
C73 C74 1.528(6) yes . .
C74 C75 1.515(7) yes . .
C75 C76 1.507(7) yes . .
C76 C77 1.521(6) yes . .
C78 C79 1.536(5) yes . .
C78 C83 1.531(5) yes . .
C79 C80 1.528(6) yes . .
C80 C81 1.515(6) yes . .
C81 C82 1.521(6) yes . .
C82 C83 1.511(6) yes . .
C84 C85 1.467(7) yes . .
C84 C89 1.529(6) yes . .
C85 C86 1.529(7) yes . .
C86 C87 1.508(7) yes . .
C87 C88 1.433(8) yes . .
C88 C89 1.557(8) yes . .
C91 C92 1.390(8) yes . .
C91 C96 1.390(9) yes . .
C92 C93 1.390(7) yes . .
C93 C94 1.390(5) yes . .
C94 C95 1.390(7) yes . .
C95 C96 1.390(8) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26 1.000 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C41 H41 0.950 no . .
C43 H43 0.950 no . .
C45 H45 1.000 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59 1.000 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 1.000 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75A 0.990 no . .
C75 H75B 0.990 no . .
C76 H76A 0.990 no . .
C76 H76B 0.990 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78 1.000 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C81 H81A 0.990 no . .
C81 H81B 0.990 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84 1.000 no . .
C85 H85A 0.990 no . .
C85 H85B 0.990 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.990 no . .
C89 H89B 0.990 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C93 H93 0.950 no . .
C94 H94 0.950 no . .
C95 H95 0.950 no . .
C96 H96 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Pd1 C1 170.91(10) yes . . .
Pd1 P1 C72 114.24(12) yes . . .
Pd1 P1 C78 110.71(11) yes . . .
Pd1 P1 C84 121.86(15) yes . . .
C72 P1 C78 103.25(16) yes . . .
C72 P1 C84 101.82(17) yes . . .
C78 P1 C84 102.8(2) yes . . .
C1 N2 C3 111.9(3) yes . . .
C1 N2 C6 123.0(3) yes . . .
C3 N2 C6 124.0(3) yes . . .
C1 N5 C4 112.0(3) yes . . .
C1 N5 C39 123.2(3) yes . . .
C4 N5 C39 124.8(3) yes . . .
Pd1 C1 N2 132.4(3) yes . . .
Pd1 C1 N5 125.0(3) yes . . .
N2 C1 N5 102.5(3) yes . . .
N2 C3 C4 106.6(3) yes . . .
N5 C4 C3 106.9(3) yes . . .
N2 C6 C7 118.3(3) yes . . .
N2 C6 C11 120.5(3) yes . . .
C7 C6 C11 121.2(3) yes . . .
C6 C7 C8 119.0(4) yes . . .
C6 C7 C12 121.4(3) yes . . .
C8 C7 C12 119.6(3) yes . . .
C7 C8 C9 121.4(4) yes . . .
C8 C9 C10 118.2(4) yes . . .
C8 C9 C25 120.9(4) yes . . .
C10 C9 C25 120.9(4) yes . . .
C9 C10 C11 122.6(4) yes . . .
C6 C11 C10 117.6(3) yes . . .
C6 C11 C26 122.1(3) yes . . .
C10 C11 C26 120.3(4) yes . . .
C7 C12 C13 110.5(3) yes . . .
C7 C12 C19 112.9(3) yes . . .
C13 C12 C19 113.0(3) yes . . .
C12 C13 C14 118.7(4) yes . . .
C12 C13 C18 122.7(4) yes . . .
C14 C13 C18 118.6(4) yes . . .
C13 C14 C15 120.6(4) yes . . .
C14 C15 C16 120.1(5) yes . . .
C15 C16 C17 119.8(4) yes . . .
C16 C17 C18 120.5(4) yes . . .
C13 C18 C17 120.4(4) yes . . .
C12 C19 C20 119.1(4) yes . . .
C12 C19 C24 122.8(4) yes . . .
C20 C19 C24 118.1(4) yes . . .
C19 C20 C21 121.5(4) yes . . .
C20 C21 C22 120.3(4) yes . . .
C21 C22 C23 118.9(5) yes . . .
C22 C23 C24 120.6(4) yes . . .
C19 C24 C23 120.6(4) yes . . .
C11 C26 C27 113.2(3) yes . . .
C11 C26 C33 112.5(3) yes . . .
C27 C26 C33 108.6(3) yes . . .
C26 C27 C28 124.3(3) yes . . .
C26 C27 C32 117.2(3) yes . . .
C28 C27 C32 118.2(4) yes . . .
C27 C28 C29 120.9(4) yes . . .
C28 C29 C30 120.0(4) yes . . .
C29 C30 C31 119.8(4) yes . . .
C30 C31 C32 119.8(4) yes . . .
C27 C32 C31 121.4(4) yes . . .
C26 C33 C34 121.1(4) yes . . .
C26 C33 C38 120.4(4) yes . . .
C34 C33 C38 118.4(4) yes . . .
C33 C34 C35 121.3(4) yes . . .
C34 C35 C36 119.9(4) yes . . .
C35 C36 C37 119.6(4) yes . . .
C36 C37 C38 121.1(4) yes . . .
C33 C38 C37 119.7(4) yes . . .
N5 C39 C40 119.6(3) yes . . .
N5 C39 C44 118.8(3) yes . . .
C40 C39 C44 121.6(3) yes . . .
C39 C40 C41 118.6(3) yes . . .
C39 C40 C45 119.3(3) yes . . .
C41 C40 C45 122.1(3) yes . . .
C40 C41 C42 121.9(3) yes . . .
C41 C42 C43 118.2(3) yes . . .
C41 C42 C58 120.8(3) yes . . .
C43 C42 C58 121.0(3) yes . . .
C42 C43 C44 121.8(3) yes . . .
C39 C44 C43 117.9(3) yes . . .
C39 C44 C59 121.7(3) yes . . .
C43 C44 C59 120.3(3) yes . . .
C40 C45 C46 112.4(3) yes . . .
C40 C45 C52 110.8(3) yes . . .
C46 C45 C52 112.9(3) yes . . .
C45 C46 C47 118.9(4) yes . . .
C45 C46 C51 122.6(4) yes . . .
C47 C46 C51 118.5(4) yes . . .
C46 C47 C48 120.6(5) yes . . .
C47 C48 C49 119.8(5) yes . . .
C48 C49 C50 119.8(5) yes . . .
C49 C50 C51 120.7(5) yes . . .
C46 C51 C50 120.5(4) yes . . .
C45 C52 C53 119.6(4) yes . . .
C45 C52 C57 121.6(4) yes . . .
C53 C52 C57 118.8(4) yes . . .
C52 C53 C54 120.6(4) yes . . .
C53 C54 C55 120.0(4) yes . . .
C54 C55 C56 120.4(4) yes . . .
C55 C56 C57 119.5(4) yes . . .
C52 C57 C56 120.5(4) yes . . .
C44 C59 C60 113.4(3) yes . . .
C44 C59 C66 112.1(3) yes . . .
C60 C59 C66 111.2(3) yes . . .
C59 C60 C61 123.8(3) yes . . .
C59 C60 C65 118.1(3) yes . . .
C61 C60 C65 118.0(4) yes . . .
C60 C61 C62 120.9(4) yes . . .
C61 C62 C63 119.9(4) yes . . .
C62 C63 C64 119.8(4) yes . . .
C63 C64 C65 120.0(4) yes . . .
C60 C65 C64 121.4(4) yes . . .
C59 C66 C67 122.6(3) yes . . .
C59 C66 C71 118.1(3) yes . . .
C67 C66 C71 119.3(3) yes . . .
C66 C67 C68 120.9(4) yes . . .
C67 C68 C69 119.9(4) yes . . .
C68 C69 C70 119.6(4) yes . . .
C69 C70 C71 120.7(4) yes . . .
C66 C71 C70 119.6(4) yes . . .
P1 C72 C73 108.3(3) yes . . .
P1 C72 C77 114.9(3) yes . . .
C73 C72 C77 109.0(4) yes . . .
C72 C73 C74 111.9(3) yes . . .
C73 C74 C75 111.1(4) yes . . .
C74 C75 C76 111.4(4) yes . . .
C75 C76 C77 112.2(4) yes . . .
C72 C77 C76 110.8(4) yes . . .
P1 C78 C79 117.4(3) yes . . .
P1 C78 C83 112.8(3) yes . . .
C79 C78 C83 110.3(3) yes . . .
C78 C79 C80 110.5(3) yes . . .
C79 C80 C81 110.8(4) yes . . .
C80 C81 C82 110.8(4) yes . . .
C81 C82 C83 112.3(4) yes . . .
C78 C83 C82 110.8(4) yes . . .
P1 C84 C85 116.4(4) yes . . .
P1 C84 C89 110.2(3) yes . . .
C85 C84 C89 111.8(4) yes . . .
C84 C85 C86 112.1(5) yes . . .
C85 C86 C87 112.4(4) yes . . .
C86 C87 C88 111.3(5) yes . . .
C87 C88 C89 114.3(5) yes . . .
C84 C89 C88 110.2(4) yes . . .
C92 C91 C96 120.0(4) yes . . .
C91 C92 C93 120.0(4) yes . . .
C92 C93 C94 120.0(4) yes . . .
C93 C94 C95 120.0(4) yes . . .
C94 C95 C96 120.0(4) yes . . .
C91 C96 C95 120.0(5) yes . . .
N2 C3 H3 126.685 no . . .
C4 C3 H3 126.676 no . . .
N5 C4 H4 126.539 no . . .
C3 C4 H4 126.531 no . . .
C7 C8 H8 119.312 no . . .
C9 C8 H8 119.286 no . . .
C9 C10 H10 118.699 no . . .
C11 C10 H10 118.712 no . . .
C7 C12 H12 106.703 no . . .
C13 C12 H12 106.676 no . . .
C19 C12 H12 106.684 no . . .
C13 C14 H14 119.703 no . . .
C15 C14 H14 119.688 no . . .
C14 C15 H15 119.950 no . . .
C16 C15 H15 119.952 no . . .
C15 C16 H16 120.083 no . . .
C17 C16 H16 120.093 no . . .
C16 C17 H17 119.758 no . . .
C18 C17 H17 119.754 no . . .
C13 C18 H18 119.816 no . . .
C17 C18 H18 119.829 no . . .
C19 C20 H20 119.252 no . . .
C21 C20 H20 119.262 no . . .
C20 C21 H21 119.832 no . . .
C22 C21 H21 119.840 no . . .
C21 C22 H22 120.558 no . . .
C23 C22 H22 120.537 no . . .
C22 C23 H23 119.720 no . . .
C24 C23 H23 119.708 no . . .
C19 C24 H24 119.698 no . . .
C23 C24 H24 119.691 no . . .
C9 C25 H25A 109.468 no . . .
C9 C25 H25B 109.465 no . . .
C9 C25 H25C 109.472 no . . .
H25A C25 H25B 109.470 no . . .
H25A C25 H25C 109.476 no . . .
H25B C25 H25C 109.476 no . . .
C11 C26 H26 107.430 no . . .
C27 C26 H26 107.428 no . . .
C33 C26 H26 107.432 no . . .
C27 C28 H28 119.549 no . . .
C29 C28 H28 119.561 no . . .
C28 C29 H29 120.026 no . . .
C30 C29 H29 120.020 no . . .
C29 C30 H30 120.097 no . . .
C31 C30 H30 120.092 no . . .
C30 C31 H31 120.103 no . . .
C32 C31 H31 120.113 no . . .
C27 C32 H32 119.308 no . . .
C31 C32 H32 119.295 no . . .
C33 C34 H34 119.360 no . . .
C35 C34 H34 119.369 no . . .
C34 C35 H35 120.065 no . . .
C36 C35 H35 120.064 no . . .
C35 C36 H36 120.174 no . . .
C37 C36 H36 120.196 no . . .
C36 C37 H37 119.481 no . . .
C38 C37 H37 119.462 no . . .
C33 C38 H38 120.157 no . . .
C37 C38 H38 120.141 no . . .
C40 C41 H41 119.042 no . . .
C42 C41 H41 119.046 no . . .
C42 C43 H43 119.092 no . . .
C44 C43 H43 119.098 no . . .
C40 C45 H45 106.758 no . . .
C46 C45 H45 106.753 no . . .
C52 C45 H45 106.760 no . . .
C46 C47 H47 119.709 no . . .
C48 C47 H47 119.686 no . . .
C47 C48 H48 120.094 no . . .
C49 C48 H48 120.092 no . . .
C48 C49 H49 120.105 no . . .
C50 C49 H49 120.114 no . . .
C49 C50 H50 119.641 no . . .
C51 C50 H50 119.628 no . . .
C46 C51 H51 119.738 no . . .
C50 C51 H51 119.743 no . . .
C52 C53 H53 119.657 no . . .
C54 C53 H53 119.696 no . . .
C53 C54 H54 119.978 no . . .
C55 C54 H54 119.993 no . . .
C54 C55 H55 119.779 no . . .
C56 C55 H55 119.785 no . . .
C55 C56 H56 120.240 no . . .
C57 C56 H56 120.224 no . . .
C52 C57 H57 119.749 no . . .
C56 C57 H57 119.731 no . . .
C42 C58 H58A 109.474 no . . .
C42 C58 H58B 109.474 no . . .
C42 C58 H58C 109.475 no . . .
H58A C58 H58B 109.473 no . . .
H58A C58 H58C 109.466 no . . .
H58B C58 H58C 109.466 no . . .
C44 C59 H59 106.567 no . . .
C60 C59 H59 106.549 no . . .
C66 C59 H59 106.550 no . . .
C60 C61 H61 119.540 no . . .
C62 C61 H61 119.526 no . . .
C61 C62 H62 120.040 no . . .
C63 C62 H62 120.051 no . . .
C62 C63 H63 120.118 no . . .
C64 C63 H63 120.129 no . . .
C63 C64 H64 120.001 no . . .
C65 C64 H64 119.992 no . . .
C60 C65 H65 119.316 no . . .
C64 C65 H65 119.313 no . . .
C66 C67 H67 119.546 no . . .
C68 C67 H67 119.553 no . . .
C67 C68 H68 120.041 no . . .
C69 C68 H68 120.033 no . . .
C68 C69 H69 120.221 no . . .
C70 C69 H69 120.211 no . . .
C69 C70 H70 119.650 no . . .
C71 C70 H70 119.655 no . . .
C66 C71 H71 120.187 no . . .
C70 C71 H71 120.180 no . . .
P1 C72 H72 108.141 no . . .
C73 C72 H72 108.157 no . . .
C77 C72 H72 108.144 no . . .
C72 C73 H73A 109.210 no . . .
C72 C73 H73B 109.221 no . . .
C74 C73 H73A 109.228 no . . .
C74 C73 H73B 109.222 no . . .
H73A C73 H73B 107.924 no . . .
C73 C74 H74A 109.413 no . . .
C73 C74 H74B 109.433 no . . .
C75 C74 H74A 109.425 no . . .
C75 C74 H74B 109.438 no . . .
H74A C74 H74B 108.021 no . . .
C74 C75 H75A 109.359 no . . .
C74 C75 H75B 109.344 no . . .
C76 C75 H75A 109.347 no . . .
C76 C75 H75B 109.359 no . . .
H75A C75 H75B 107.983 no . . .
C75 C76 H76A 109.168 no . . .
C75 C76 H76B 109.171 no . . .
C77 C76 H76A 109.158 no . . .
C77 C76 H76B 109.164 no . . .
H76A C76 H76B 107.870 no . . .
C72 C77 H77A 109.508 no . . .
C72 C77 H77B 109.488 no . . .
C76 C77 H77A 109.498 no . . .
C76 C77 H77B 109.486 no . . .
H77A C77 H77B 108.063 no . . .
P1 C78 H78 105.056 no . . .
C79 C78 H78 105.047 no . . .
C83 C78 H78 105.040 no . . .
C78 C79 H79A 109.548 no . . .
C78 C79 H79B 109.554 no . . .
C80 C79 H79A 109.558 no . . .
C80 C79 H79B 109.551 no . . .
H79A C79 H79B 108.111 no . . .
C79 C80 H80A 109.491 no . . .
C79 C80 H80B 109.495 no . . .
C81 C80 H80A 109.480 no . . .
C81 C80 H80B 109.482 no . . .
H80A C80 H80B 108.052 no . . .
C80 C81 H81A 109.488 no . . .
C80 C81 H81B 109.487 no . . .
C82 C81 H81A 109.492 no . . .
C82 C81 H81B 109.497 no . . .
H81A C81 H81B 108.061 no . . .
C81 C82 H82A 109.138 no . . .
C81 C82 H82B 109.125 no . . .
C83 C82 H82A 109.132 no . . .
C83 C82 H82B 109.139 no . . .
H82A C82 H82B 107.853 no . . .
C78 C83 H83A 109.472 no . . .
C78 C83 H83B 109.483 no . . .
C82 C83 H83A 109.470 no . . .
C82 C83 H83B 109.472 no . . .
H83A C83 H83B 108.064 no . . .
P1 C84 H84 105.885 no . . .
C85 C84 H84 105.888 no . . .
C89 C84 H84 105.887 no . . .
C84 C85 H85A 109.186 no . . .
C84 C85 H85B 109.186 no . . .
C86 C85 H85A 109.175 no . . .
C86 C85 H85B 109.175 no . . .
H85A C85 H85B 107.895 no . . .
C85 C86 H86A 109.121 no . . .
C85 C86 H86B 109.127 no . . .
C87 C86 H86A 109.120 no . . .
C87 C86 H86B 109.115 no . . .
H86A C86 H86B 107.836 no . . .
C86 C87 H87A 109.369 no . . .
C86 C87 H87B 109.371 no . . .
C88 C87 H87A 109.362 no . . .
C88 C87 H87B 109.369 no . . .
H87A C87 H87B 108.006 no . . .
C87 C88 H88A 108.674 no . . .
C87 C88 H88B 108.669 no . . .
C89 C88 H88A 108.674 no . . .
C89 C88 H88B 108.673 no . . .
H88A C88 H88B 107.601 no . . .
C84 C89 H89A 109.617 no . . .
C84 C89 H89B 109.615 no . . .
C88 C89 H89A 109.613 no . . .
C88 C89 H89B 109.608 no . . .
H89A C89 H89B 108.145 no . . .
C92 C91 H91 119.992 no . . .
C96 C91 H91 120.009 no . . .
C91 C92 H92 119.992 no . . .
C93 C92 H92 120.008 no . . .
C92 C93 H93 120.002 no . . .
C94 C93 H93 119.995 no . . .
C93 C94 H94 119.999 no . . .
C95 C94 H94 119.996 no . . .
C94 C95 H95 120.010 no . . .
C96 C95 H95 119.994 no . . .
C91 C96 H96 119.995 no . . .
C95 C96 H96 120.006 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Pd1 P1 C72 C73 42.1(3) no . . . .
Pd1 P1 C72 C77 -80.0(3) no . . . .
Pd1 P1 C78 C79 -177.78(17) no . . . .
Pd1 P1 C78 C83 -47.9(3) no . . . .
Pd1 P1 C84 C85 -85.8(3) no . . . .
Pd1 P1 C84 C89 42.8(4) no . . . .
C72 P1 C78 C79 59.5(3) no . . . .
C72 P1 C78 C83 -170.6(2) no . . . .
C78 P1 C72 C73 162.41(19) no . . . .
C78 P1 C72 C77 40.3(3) no . . . .
C72 P1 C84 C85 42.8(4) no . . . .
C72 P1 C84 C89 171.4(3) no . . . .
C84 P1 C72 C73 -91.2(3) no . . . .
C84 P1 C72 C77 146.7(3) no . . . .
C78 P1 C84 C85 149.5(3) no . . . .
C78 P1 C84 C89 -81.9(3) no . . . .
C84 P1 C78 C79 -46.1(3) no . . . .
C84 P1 C78 C83 83.8(3) no . . . .
C1 N2 C3 C4 0.3(4) no . . . .
C3 N2 C1 Pd1 176.2(3) no . . . .
C3 N2 C1 N5 -0.7(4) no . . . .
C1 N2 C6 C7 99.7(4) no . . . .
C1 N2 C6 C11 -80.6(4) no . . . .
C6 N2 C1 Pd1 7.7(5) no . . . .
C6 N2 C1 N5 -169.3(3) no . . . .
C3 N2 C6 C7 -67.4(4) no . . . .
C3 N2 C6 C11 112.3(4) no . . . .
C6 N2 C3 C4 168.8(3) no . . . .
C1 N5 C4 C3 -0.7(4) no . . . .
C4 N5 C1 Pd1 -176.4(3) no . . . .
C4 N5 C1 N2 0.9(4) no . . . .
C1 N5 C39 C40 85.5(4) no . . . .
C1 N5 C39 C44 -96.0(4) no . . . .
C39 N5 C1 Pd1 2.3(5) no . . . .
C39 N5 C1 N2 179.6(3) no . . . .
C4 N5 C39 C40 -96.0(4) no . . . .
C4 N5 C39 C44 82.6(4) no . . . .
C39 N5 C4 C3 -179.4(3) no . . . .
N2 C3 C4 N5 0.2(4) no . . . .
N2 C6 C7 C8 -178.4(3) no . . . .
N2 C6 C7 C12 2.9(5) no . . . .
N2 C6 C11 C10 178.4(3) no . . . .
N2 C6 C11 C26 -4.2(5) no . . . .
C7 C6 C11 C10 -1.9(5) no . . . .
C7 C6 C11 C26 175.6(3) no . . . .
C11 C6 C7 C8 1.8(5) no . . . .
C11 C6 C7 C12 -176.8(3) no . . . .
C6 C7 C8 C9 -1.1(5) no . . . .
C6 C7 C12 C13 -139.6(3) no . . . .
C6 C7 C12 C19 92.9(4) no . . . .
C8 C7 C12 C13 41.7(4) no . . . .
C8 C7 C12 C19 -85.8(4) no . . . .
C12 C7 C8 C9 177.6(3) no . . . .
C7 C8 C9 C10 0.4(6) no . . . .
C7 C8 C9 C25 179.6(3) no . . . .
C8 C9 C10 C11 -0.5(6) no . . . .
C25 C9 C10 C11 -179.7(3) no . . . .
C9 C10 C11 C6 1.2(5) no . . . .
C9 C10 C11 C26 -176.3(3) no . . . .
C6 C11 C26 C27 -87.9(4) no . . . .
C6 C11 C26 C33 148.5(3) no . . . .
C10 C11 C26 C27 89.5(4) no . . . .
C10 C11 C26 C33 -34.1(4) no . . . .
C7 C12 C13 C14 72.9(4) no . . . .
C7 C12 C13 C18 -106.0(4) no . . . .
C7 C12 C19 C20 -149.1(3) no . . . .
C7 C12 C19 C24 31.8(4) no . . . .
C13 C12 C19 C20 84.7(4) no . . . .
C13 C12 C19 C24 -94.4(4) no . . . .
C19 C12 C13 C14 -159.6(3) no . . . .
C19 C12 C13 C18 21.5(5) no . . . .
C12 C13 C14 C15 -178.8(3) no . . . .
C12 C13 C18 C17 177.9(3) no . . . .
C14 C13 C18 C17 -0.9(6) no . . . .
C18 C13 C14 C15 0.1(6) no . . . .
C13 C14 C15 C16 0.1(6) no . . . .
C14 C15 C16 C17 0.5(6) no . . . .
C15 C16 C17 C18 -1.3(6) no . . . .
C16 C17 C18 C13 1.6(6) no . . . .
C12 C19 C20 C21 -178.1(3) no . . . .
C12 C19 C24 C23 177.6(3) no . . . .
C20 C19 C24 C23 -1.5(6) no . . . .
C24 C19 C20 C21 1.0(6) no . . . .
C19 C20 C21 C22 0.0(7) no . . . .
C20 C21 C22 C23 -0.6(7) no . . . .
C21 C22 C23 C24 0.2(6) no . . . .
C22 C23 C24 C19 0.9(6) no . . . .
C11 C26 C27 C28 -12.3(5) no . . . .
C11 C26 C27 C32 173.9(3) no . . . .
C11 C26 C33 C34 89.1(4) no . . . .
C11 C26 C33 C38 -92.1(4) no . . . .
C27 C26 C33 C34 -37.0(4) no . . . .
C27 C26 C33 C38 141.8(3) no . . . .
C33 C26 C27 C28 113.4(4) no . . . .
C33 C26 C27 C32 -60.4(4) no . . . .
C26 C27 C28 C29 -173.3(3) no . . . .
C26 C27 C32 C31 174.5(3) no . . . .
C28 C27 C32 C31 0.4(5) no . . . .
C32 C27 C28 C29 0.4(5) no . . . .
C27 C28 C29 C30 -0.6(6) no . . . .
C28 C29 C30 C31 0.0(6) no . . . .
C29 C30 C31 C32 0.7(6) no . . . .
C30 C31 C32 C27 -0.9(6) no . . . .
C26 C33 C34 C35 179.7(3) no . . . .
C26 C33 C38 C37 -178.2(3) no . . . .
C34 C33 C38 C37 0.6(5) no . . . .
C38 C33 C34 C35 0.9(5) no . . . .
C33 C34 C35 C36 -1.4(5) no . . . .
C34 C35 C36 C37 0.5(6) no . . . .
C35 C36 C37 C38 1.0(6) no . . . .
C36 C37 C38 C33 -1.6(6) no . . . .
N5 C39 C40 C41 177.4(3) no . . . .
N5 C39 C40 C45 -0.9(5) no . . . .
N5 C39 C44 C43 -178.4(3) no . . . .
N5 C39 C44 C59 1.4(5) no . . . .
C40 C39 C44 C43 0.1(5) no . . . .
C40 C39 C44 C59 179.9(3) no . . . .
C44 C39 C40 C41 -1.1(5) no . . . .
C44 C39 C40 C45 -179.4(3) no . . . .
C39 C40 C41 C42 0.6(5) no . . . .
C39 C40 C45 C46 -164.4(3) no . . . .
C39 C40 C45 C52 68.2(4) no . . . .
C41 C40 C45 C46 17.4(4) no . . . .
C41 C40 C45 C52 -110.0(4) no . . . .
C45 C40 C41 C42 178.9(3) no . . . .
C40 C41 C42 C43 0.8(5) no . . . .
C40 C41 C42 C58 -178.9(3) no . . . .
C41 C42 C43 C44 -1.8(5) no . . . .
C58 C42 C43 C44 177.9(3) no . . . .
C42 C43 C44 C39 1.4(5) no . . . .
C42 C43 C44 C59 -178.4(3) no . . . .
C39 C44 C59 C60 -94.8(4) no . . . .
C39 C44 C59 C66 138.3(3) no . . . .
C43 C44 C59 C60 85.0(4) no . . . .
C43 C44 C59 C66 -41.9(4) no . . . .
C40 C45 C46 C47 77.9(4) no . . . .
C40 C45 C46 C51 -100.4(4) no . . . .
C40 C45 C52 C53 -133.8(3) no . . . .
C40 C45 C52 C57 46.5(4) no . . . .
C46 C45 C52 C53 99.1(4) no . . . .
C46 C45 C52 C57 -80.6(4) no . . . .
C52 C45 C46 C47 -155.9(3) no . . . .
C52 C45 C46 C51 25.8(5) no . . . .
C45 C46 C47 C48 -178.1(4) no . . . .
C45 C46 C51 C50 177.3(3) no . . . .
C47 C46 C51 C50 -1.0(6) no . . . .
C51 C46 C47 C48 0.3(7) no . . . .
C46 C47 C48 C49 0.9(8) no . . . .
C47 C48 C49 C50 -1.3(8) no . . . .
C48 C49 C50 C51 0.6(8) no . . . .
C49 C50 C51 C46 0.5(8) no . . . .
C45 C52 C53 C54 179.7(3) no . . . .
C45 C52 C57 C56 178.6(3) no . . . .
C53 C52 C57 C56 -1.0(5) no . . . .
C57 C52 C53 C54 -0.6(5) no . . . .
C52 C53 C54 C55 1.7(6) no . . . .
C53 C54 C55 C56 -1.1(7) no . . . .
C54 C55 C56 C57 -0.6(7) no . . . .
C55 C56 C57 C52 1.6(6) no . . . .
C44 C59 C60 C61 -18.1(5) no . . . .
C44 C59 C60 C65 166.3(3) no . . . .
C44 C59 C66 C67 100.2(4) no . . . .
C44 C59 C66 C71 -80.1(4) no . . . .
C60 C59 C66 C67 -27.9(4) no . . . .
C60 C59 C66 C71 151.8(3) no . . . .
C66 C59 C60 C61 109.3(4) no . . . .
C66 C59 C60 C65 -66.3(4) no . . . .
C59 C60 C61 C62 -176.3(3) no . . . .
C59 C60 C65 C64 177.6(3) no . . . .
C61 C60 C65 C64 1.7(5) no . . . .
C65 C60 C61 C62 -0.6(5) no . . . .
C60 C61 C62 C63 -0.7(6) no . . . .
C61 C62 C63 C64 0.9(6) no . . . .
C62 C63 C64 C65 0.2(6) no . . . .
C63 C64 C65 C60 -1.5(6) no . . . .
C59 C66 C67 C68 179.6(3) no . . . .
C59 C66 C71 C70 -179.5(3) no . . . .
C67 C66 C71 C70 0.2(5) no . . . .
C71 C66 C67 C68 -0.1(5) no . . . .
C66 C67 C68 C69 -0.6(5) no . . . .
C67 C68 C69 C70 1.1(5) no . . . .
C68 C69 C70 C71 -0.9(5) no . . . .
C69 C70 C71 C66 0.3(5) no . . . .
P1 C72 C73 C74 177.3(2) no . . . .
P1 C72 C77 C76 178.6(2) no . . . .
C73 C72 C77 C76 56.9(4) no . . . .
C77 C72 C73 C74 -57.0(4) no . . . .
C72 C73 C74 C75 55.8(4) no . . . .
C73 C74 C75 C76 -53.6(5) no . . . .
C74 C75 C76 C77 54.9(5) no . . . .
C75 C76 C77 C72 -56.9(5) no . . . .
P1 C78 C79 C80 -171.7(2) no . . . .
P1 C78 C83 C82 170.8(2) no . . . .
C79 C78 C83 C82 -55.8(4) no . . . .
C83 C78 C79 C80 57.2(4) no . . . .
C78 C79 C80 C81 -57.7(4) no . . . .
C79 C80 C81 C82 56.2(4) no . . . .
C80 C81 C82 C83 -55.4(5) no . . . .
C81 C82 C83 C78 55.3(5) no . . . .
P1 C84 C85 C86 -178.2(3) no . . . .
P1 C84 C89 C88 177.2(3) no . . . .
C85 C84 C89 C88 -51.7(6) no . . . .
C89 C84 C85 C86 53.9(6) no . . . .
C84 C85 C86 C87 -54.3(6) no . . . .
C85 C86 C87 C88 53.2(6) no . . . .
C86 C87 C88 C89 -53.0(6) no . . . .
C87 C88 C89 C84 52.4(6) no . . . .
C92 C91 C96 C95 0.0(8) no . . . .
C96 C91 C92 C93 -0.0(8) no . . . .
C91 C92 C93 C94 0.0(6) no . . . .
C92 C93 C94 C95 -0.0(6) no . . . .
C93 C94 C95 C96 0.0(6) no . . . .
C94 C95 C96 C91 -0.0(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C6 3.544(4) no . .
Pd1 C39 3.350(4) no . .
Pd1 C73 3.539(4) no . .
Pd1 C83 3.588(4) no . .
N2 C12 2.871(5) no . .
N2 C19 3.590(5) no . .
N2 C26 2.945(5) no . .
N2 C27 3.598(5) no . .
N2 C39 3.540(4) no . .
N5 C6 3.529(4) no . .
N5 C45 2.858(5) no . .
N5 C52 3.063(4) no . .
N5 C53 3.430(5) no . .
N5 C59 2.889(5) no . .
C1 C7 3.381(5) no . .
C1 C11 3.283(5) no . .
C1 C26 3.463(5) no . .
C1 C40 3.296(5) no . .
C1 C44 3.363(5) no . .
C1 C45 3.397(5) no . .
C1 C59 3.578(5) no . .
C3 C7 3.165(5) no . .
C3 C11 3.525(5) no . .
C3 C12 3.138(5) no . .
C3 C19 3.279(5) no . .
C3 C20 3.526(6) no . .
C3 C39 3.583(5) no . .
C3 C53 3.510(5) no . .
C4 C6 3.565(5) no . .
C4 C40 3.405(5) no . .
C4 C44 3.300(5) no . .
C4 C45 3.584(5) no . .
C4 C52 3.165(5) no . .
C4 C53 3.233(5) no . .
C4 C57 3.591(5) no . .
C4 C59 3.429(5) no . .
C4 C60 3.575(5) no . .
C6 C9 2.786(5) no . .
C6 C19 3.408(5) no . .
C6 C27 3.388(5) no . .
C7 C10 2.765(6) no . .
C7 C14 3.150(6) no . .
C7 C18 3.496(5) no . .
C7 C24 2.962(6) no . .
C8 C11 2.792(5) no . .
C8 C13 2.910(5) no . .
C8 C14 3.533(6) no . .
C8 C18 3.508(6) no . .
C8 C19 3.324(5) no . .
C8 C24 3.293(6) no . .
C10 C27 3.362(5) no . .
C10 C28 3.435(5) no . .
C10 C33 2.909(5) no . .
C10 C34 3.287(6) no . .
C11 C28 2.926(5) no . .
C11 C34 3.362(5) no . .
C11 C38 3.381(6) no . .
C13 C16 2.783(5) no . .
C13 C20 3.306(6) no . .
C13 C24 3.441(6) no . .
C14 C17 2.753(6) no . .
C15 C18 2.753(7) no . .
C18 C19 2.922(5) no . .
C18 C20 3.580(6) no . .
C18 C24 3.470(6) no . .
C19 C22 2.792(6) no . .
C20 C23 2.744(7) no . .
C20 C65 3.599(6) no . .
C21 C24 2.752(6) no . .
C27 C30 2.780(6) no . .
C27 C34 2.867(5) no . .
C28 C31 2.758(6) no . .
C28 C33 3.533(5) no . .
C28 C34 3.591(6) no . .
C29 C32 2.745(6) no . .
C32 C33 2.984(5) no . .
C32 C34 3.232(5) no . .
C32 C53 3.412(6) no . .
C33 C36 2.788(6) no . .
C34 C37 2.740(6) no . .
C35 C38 2.768(6) no . .
C39 C42 2.782(5) no . .
C39 C52 3.119(5) no . .
C39 C57 3.559(5) no . .
C39 C60 3.431(5) no . .
C40 C43 2.778(5) no . .
C40 C47 3.233(6) no . .
C40 C51 3.481(6) no . .
C40 C57 2.967(5) no . .
C41 C44 2.784(5) no . .
C41 C46 2.884(6) no . .
C41 C47 3.400(6) no . .
C41 C51 3.537(6) no . .
C41 C52 3.505(5) no . .
C43 C60 3.327(5) no . .
C43 C61 3.338(5) no . .
C43 C66 2.951(5) no . .
C43 C67 3.471(5) no . .
C44 C61 2.933(5) no . .
C44 C67 3.460(5) no . .
C44 C71 3.233(5) no . .
C46 C49 2.781(7) no . .
C46 C53 3.424(5) no . .
C46 C57 3.288(6) no . .
C47 C50 2.741(7) no . .
C48 C51 2.745(7) no . .
C51 C52 2.923(6) no . .
C51 C57 3.222(6) no . .
C52 C55 2.770(6) no . .
C53 C56 2.755(6) no . .
C54 C57 2.757(6) no . .
C60 C63 2.788(6) no . .
C60 C67 2.902(5) no . .
C61 C64 2.758(5) no . .
C61 C66 3.544(5) no . .
C62 C65 2.752(5) no . .
C65 C66 3.095(5) no . .
C65 C67 3.306(5) no . .
C66 C69 2.784(5) no . .
C67 C70 2.755(5) no . .
C68 C71 2.772(6) no . .
C72 C75 2.958(6) no . .
C72 C79 3.397(5) no . .
C72 C85 3.172(6) no . .
C73 C76 2.908(6) no . .
C73 C85 3.369(7) no . .
C74 C77 2.937(6) no . .
C77 C78 3.155(6) no . .
C77 C79 3.561(6) no . .
C78 C81 2.945(5) no . .
C78 C89 3.544(6) no . .
C79 C82 2.923(6) no . .
C79 C84 3.258(6) no . .
C80 C83 2.940(6) no . .
C83 C89 3.576(6) no . .
C84 C87 2.940(7) no . .
C85 C88 2.888(8) no . .
C86 C89 2.910(6) no . .
C91 C94 2.780(6) no . .
C92 C95 2.780(6) no . .
C93 C96 2.780(7) no . .
C16 C36 3.546(6) no . 4_564
C16 C63 3.585(6) no . 4_565
C17 C36 3.528(6) no . 4_564
C17 C54 3.582(6) no . 1_655
C29 C82 3.561(6) no . 2_555
C36 C16 3.546(6) no . 4_465
C36 C17 3.528(6) no . 4_465
C37 C56 3.495(6) no . 4_565
C54 C17 3.582(6) no . 1_455
C56 C37 3.495(6) no . 4_464
C62 C75 3.478(6) no . 4_464
C63 C16 3.585(6) no . 4_464
C63 C75 3.438(6) no . 4_464
C75 C62 3.478(6) no . 4_565
C75 C63 3.438(6) no . 4_565
C82 C29 3.561(6) no . 2_545
Pd1 H26 3.3135 no . .
Pd1 H38 3.1719 no . .
Pd1 H45 3.2764 no . .
Pd1 H71 3.2454 no . .
Pd1 H73A 3.0182 no . .
Pd1 H78 3.4758 no . .
Pd1 H83B 2.9816 no . .
Pd1 H89B 3.3709 no . .
P1 H73A 2.8961 no . .
P1 H73B 2.8499 no . .
P1 H77A 3.0295 no . .
P1 H77B 3.0082 no . .
P1 H79A 3.0034 no . .
P1 H79B 3.1271 no . .
P1 H83A 3.0412 no . .
P1 H83B 2.8940 no . .
P1 H85A 3.0171 no . .
P1 H85B 2.9893 no . .
P1 H89A 2.9147 no . .
P1 H89B 2.9612 no . .
N2 H4 3.1061 no . .
N2 H12 2.4099 no . .
N2 H26 2.5462 no . .
N2 H45 3.5942 no . .
N2 H53 3.5010 no . .
N2 H59 3.4798 no . .
N5 H3 3.1093 no . .
N5 H12 3.3215 no . .
N5 H45 2.6223 no . .
N5 H53 3.4809 no . .
N5 H59 2.4284 no . .
C1 H3 3.1950 no . .
C1 H4 3.1893 no . .
C1 H12 2.9290 no . .
C1 H26 2.7413 no . .
C1 H45 2.7569 no . .
C1 H53 3.5515 no . .
C1 H59 2.8452 no . .
C3 H12 2.6286 no . .
C3 H20 3.5050 no . .
C3 H26 3.4839 no . .
C3 H53 3.4808 no . .
C3 H59 3.5632 no . .
C4 H12 3.1871 no . .
C4 H45 3.4728 no . .
C4 H53 3.4698 no . .
C4 H59 2.9640 no . .
C6 H3 2.7996 no . .
C6 H8 3.2537 no . .
C6 H10 3.2435 no . .
C6 H12 2.5850 no . .
C6 H24 3.5577 no . .
C6 H26 2.6329 no . .
C6 H28 3.1375 no . .
C7 H3 3.2742 no . .
C7 H14 3.0724 no . .
C7 H24 2.6578 no . .
C8 H10 3.2350 no . .
C8 H12 3.2815 no . .
C8 H24 2.6441 no . .
C8 H25A 2.5756 no . .
C8 H25B 3.0134 no . .
C8 H25C 3.2197 no . .
C9 H24 3.5159 no . .
C10 H8 3.2404 no . .
C10 H25A 3.2930 no . .
C10 H25B 2.8868 no . .
C10 H25C 2.6622 no . .
C10 H26 3.2671 no . .
C10 H28 2.8871 no . .
C10 H34 3.2307 no . .
C11 H28 2.5732 no . .
C11 H34 3.3879 no . .
C11 H38 3.4217 no . .
C12 H3 3.2196 no . .
C12 H8 2.6570 no . .
C12 H14 2.6387 no . .
C12 H18 2.7255 no . .
C12 H20 2.6372 no . .
C12 H24 2.7218 no . .
C13 H8 2.6164 no . .
C13 H15 3.2605 no . .
C13 H17 3.2653 no . .
C13 H20 3.2969 no . .
C13 H24 3.5315 no . .
C14 H8 3.3481 no . .
C14 H12 2.6138 no . .
C14 H16 3.2559 no . .
C14 H18 3.2423 no . .
C14 H75A 3.4611 no . .
C14 H77B 3.5188 no . .
C15 H17 3.2300 no . .
C15 H75A 3.0603 no . .
C15 H77B 3.5379 no . .
C16 H14 3.2528 no . .
C16 H18 3.2415 no . .
C17 H15 3.2282 no . .
C18 H8 2.8683 no . .
C18 H12 3.2460 no . .
C18 H14 3.2424 no . .
C18 H16 3.2477 no . .
C18 H24 3.5774 no . .
C19 H3 2.9442 no . .
C19 H8 3.3318 no . .
C19 H18 2.5812 no . .
C19 H21 3.2539 no . .
C19 H23 3.2628 no . .
C20 H3 3.1894 no . .
C20 H12 2.5668 no . .
C20 H18 3.2285 no . .
C20 H22 3.2501 no . .
C20 H24 3.2370 no . .
C20 H65 3.3183 no . .
C21 H23 3.2404 no . .
C22 H20 3.2452 no . .
C22 H24 3.2515 no . .
C23 H21 3.2394 no . .
C24 H3 3.4165 no . .
C24 H8 3.2325 no . .
C24 H12 3.2787 no . .
C24 H18 2.8530 no . .
C24 H20 3.2349 no . .
C24 H22 3.2584 no . .
C25 H8 2.6562 no . .
C25 H10 2.6601 no . .
C26 H10 2.6491 no . .
C26 H28 2.7437 no . .
C26 H32 2.6165 no . .
C26 H34 2.6862 no . .
C26 H38 2.6872 no . .
C26 H53 3.2881 no . .
C27 H10 3.3960 no . .
C27 H29 3.2549 no . .
C27 H31 3.2662 no . .
C27 H34 2.5738 no . .
C27 H53 2.9884 no . .
C28 H10 3.5265 no . .
C28 H26 3.2244 no . .
C28 H30 3.2532 no . .
C28 H32 3.2347 no . .
C28 H34 2.9744 no . .
C29 H31 3.2468 no . .
C30 H28 3.2497 no . .
C30 H32 3.2310 no . .
C30 H54 3.2880 no . .
C31 H29 3.2456 no . .
C31 H53 3.3803 no . .
C31 H54 3.0310 no . .
C32 H26 2.6821 no . .
C32 H28 3.2391 no . .
C32 H30 3.2345 no . .
C32 H34 3.0387 no . .
C32 H53 2.6348 no . .
C32 H54 3.2095 no . .
C33 H10 2.5669 no . .
C33 H32 2.8419 no . .
C33 H35 3.2696 no . .
C33 H37 3.2592 no . .
C34 H10 2.5998 no . .
C34 H26 3.2884 no . .
C34 H32 3.2751 no . .
C34 H36 3.2451 no . .
C34 H38 3.2497 no . .
C35 H10 3.5234 no . .
C35 H37 3.2284 no . .
C36 H34 3.2382 no . .
C36 H38 3.2593 no . .
C37 H35 3.2320 no . .
C37 H85A 2.9260 no . .
C37 H87B 3.2155 no . .
C38 H10 3.4911 no . .
C38 H26 2.5877 no . .
C38 H32 3.5318 no . .
C38 H34 3.2450 no . .
C38 H36 3.2623 no . .
C38 H85A 3.0802 no . .
C38 H89B 3.5831 no . .
C39 H4 2.8076 no . .
C39 H41 3.2407 no . .
C39 H43 3.2492 no . .
C39 H45 2.6605 no . .
C39 H57 3.4484 no . .
C39 H59 2.5744 no . .
C39 H61 3.3508 no . .
C39 H83B 3.2308 no . .
C40 H47 3.1856 no . .
C40 H57 2.7326 no . .
C40 H83B 3.2703 no . .
C41 H43 3.2448 no . .
C41 H45 3.2169 no . .
C41 H47 3.4986 no . .
C41 H57 3.0277 no . .
C41 H58A 3.1801 no . .
C41 H58B 3.0937 no . .
C41 H58C 2.5618 no . .
C41 H83B 3.2495 no . .
C42 H61 3.5483 no . .
C42 H82B 3.0553 no . .
C42 H83B 3.2079 no . .
C43 H41 3.2445 no . .
C43 H58A 2.7207 no . .
C43 H58B 2.8152 no . .
C43 H58C 3.3071 no . .
C43 H59 3.2811 no . .
C43 H61 2.7318 no . .
C43 H67 3.4981 no . .
C43 H82A 3.3409 no . .
C43 H82B 3.3483 no . .
C43 H83B 3.1388 no . .
C44 H4 3.4362 no . .
C44 H61 2.5914 no . .
C44 H67 3.5651 no . .
C44 H71 3.1903 no . .
C44 H83B 3.1803 no . .
C45 H41 2.6938 no . .
C45 H47 2.6349 no . .
C45 H51 2.7167 no . .
C45 H53 2.6422 no . .
C45 H57 2.6826 no . .
C46 H41 2.5082 no . .
C46 H48 3.2621 no . .
C46 H50 3.2565 no . .
C46 H53 3.4984 no . .
C46 H57 3.2832 no . .
C47 H41 2.9883 no . .
C47 H45 2.5950 no . .
C47 H49 3.2586 no . .
C47 H51 3.2276 no . .
C47 H89A 3.3969 no . .
C47 H89B 3.2603 no . .
C48 H50 3.2171 no . .
C48 H88A 3.5089 no . .
C49 H47 3.2525 no . .
C49 H51 3.2342 no . .
C50 H48 3.2169 no . .
C51 H41 2.9234 no . .
C51 H45 3.2578 no . .
C51 H47 3.2286 no . .
C51 H49 3.2414 no . .
C51 H57 3.1418 no . .
C52 H4 3.2096 no . .
C52 H51 2.5960 no . .
C52 H54 3.2598 no . .
C52 H56 3.2619 no . .
C53 H4 3.4142 no . .
C53 H26 3.4904 no . .
C53 H32 3.2879 no . .
C53 H45 2.5103 no . .
C53 H51 3.5079 no . .
C53 H55 3.2353 no . .
C53 H57 3.2437 no . .
C54 H56 3.2398 no . .
C55 H53 3.2322 no . .
C55 H57 3.2487 no . .
C56 H4 3.5243 no . .
C56 H51 3.4446 no . .
C56 H54 3.2411 no . .
C57 H4 3.2527 no . .
C57 H45 3.2853 no . .
C57 H51 2.5620 no . .
C57 H53 3.2429 no . .
C57 H55 3.2499 no . .
C58 H41 2.6635 no . .
C58 H43 2.6662 no . .
C58 H82B 2.9766 no . .
C59 H4 3.5909 no . .
C59 H43 2.6631 no . .
C59 H61 2.7408 no . .
C59 H65 2.6217 no . .
C59 H67 2.7134 no . .
C59 H71 2.6416 no . .
C60 H4 3.3841 no . .
C60 H20 3.5067 no . .
C60 H43 3.3289 no . .
C60 H62 3.2677 no . .
C60 H64 3.2649 no . .
C60 H67 2.5830 no . .
C61 H4 3.4717 no . .
C61 H43 3.3373 no . .
C61 H59 3.2369 no . .
C61 H63 3.2551 no . .
C61 H65 3.2396 no . .
C61 H67 3.0273 no . .
C62 H64 3.2468 no . .
C63 H61 3.2514 no . .
C63 H65 3.2381 no . .
C64 H20 2.9687 no . .
C64 H21 3.5707 no . .
C64 H62 3.2457 no . .
C65 H20 2.6554 no . .
C65 H59 2.6363 no . .
C65 H61 3.2408 no . .
C65 H63 3.2436 no . .
C65 H67 3.0171 no . .
C66 H43 2.6678 no . .
C66 H65 2.9701 no . .
C66 H68 3.2603 no . .
C66 H70 3.2627 no . .
C67 H43 2.8322 no . .
C67 H59 3.2573 no . .
C67 H65 3.3276 no . .
C67 H69 3.2557 no . .
C67 H71 3.2522 no . .
C68 H70 3.2445 no . .
C69 H67 3.2517 no . .
C69 H71 3.2632 no . .
C70 H68 3.2458 no . .
C70 H77A 3.5224 no . .
C70 H77B 3.3704 no . .
C70 H78 3.0121 no . .
C70 H82A 3.2769 no . .
C71 H14 3.4381 no . .
C71 H43 3.5167 no . .
C71 H59 2.5724 no . .
C71 H67 3.2498 no . .
C71 H69 3.2656 no . .
C71 H77B 3.3516 no . .
C71 H78 2.9320 no . .
C71 H82A 3.2185 no . .
C71 H83B 3.5801 no . .
C72 H74A 3.3810 no . .
C72 H74B 2.7699 no . .
C72 H75A 3.3367 no . .
C72 H76A 2.7316 no . .
C72 H76B 3.3619 no . .
C72 H78 2.9549 no . .
C72 H79A 2.9239 no . .
C72 H84 3.1267 no . .
C72 H85A 3.3891 no . .
C72 H85B 2.6945 no . .
C73 H75A 2.7570 no . .
C73 H75B 3.3585 no . .
C73 H76A 3.2686 no . .
C73 H77A 3.3504 no . .
C73 H77B 2.7092 no . .
C73 H85A 3.1890 no . .
C73 H85B 2.8768 no . .
C74 H72 2.7202 no . .
C74 H76A 2.7360 no . .
C74 H76B 3.3436 no . .
C74 H77B 3.2778 no . .
C75 H15 3.4368 no . .
C75 H72 3.2509 no . .
C75 H73A 2.7422 no . .
C75 H73B 3.3562 no . .
C75 H77A 3.3586 no . .
C75 H77B 2.7444 no . .
C76 H15 3.4851 no . .
C76 H72 2.6948 no . .
C76 H73A 3.2547 no . .
C76 H74A 3.3432 no . .
C76 H74B 2.7490 no . .
C77 H70 3.1767 no . .
C77 H71 3.5117 no . .
C77 H73A 2.7063 no . .
C77 H73B 3.3485 no . .
C77 H74B 3.3133 no . .
C77 H75A 2.7561 no . .
C77 H75B 3.3595 no . .
C77 H78 2.7172 no . .
C77 H79A 2.9955 no . .
C78 H71 3.3096 no . .
C78 H72 3.2153 no . .
C78 H77A 2.7261 no . .
C78 H77B 3.3108 no . .
C78 H80A 2.7318 no . .
C78 H80B 3.3706 no . .
C78 H81A 3.3096 no . .
C78 H82A 2.7379 no . .
C78 H82B 3.3555 no . .
C78 H84 2.8019 no . .
C78 H89A 3.1369 no . .
C79 H72 3.2589 no . .
C79 H77A 2.8652 no . .
C79 H81A 2.7326 no . .
C79 H81B 3.3572 no . .
C79 H82A 3.2911 no . .
C79 H83A 2.7456 no . .
C79 H83B 3.3698 no . .
C79 H84 2.6548 no . .
C80 H77A 3.5744 no . .
C80 H78 2.6155 no . .
C80 H82A 2.7333 no . .
C80 H82B 3.3470 no . .
C80 H83A 3.3056 no . .
C81 H78 3.1581 no . .
C81 H79A 3.3555 no . .
C81 H79B 2.7241 no . .
C81 H83A 2.7607 no . .
C81 H83B 3.3654 no . .
C82 H58A 3.2075 no . .
C82 H78 2.6186 no . .
C82 H79B 3.2606 no . .
C82 H80A 2.7280 no . .
C82 H80B 3.3511 no . .
C83 H79A 3.3699 no . .
C83 H79B 2.7360 no . .
C83 H80A 3.2830 no . .
C83 H81A 2.7616 no . .
C83 H81B 3.3639 no . .
C83 H84 3.5718 no . .
C83 H89A 2.8280 no . .
C84 H72 2.7773 no . .
C84 H73B 3.2352 no . .
C84 H79A 3.3784 no . .
C84 H79B 2.9002 no . .
C84 H83A 3.2845 no . .
C84 H86A 2.7409 no . .
C84 H86B 3.3238 no . .
C84 H87B 3.3142 no . .
C84 H88A 3.3744 no . .
C84 H88B 2.7843 no . .
C85 H37 3.1501 no . .
C85 H38 3.5385 no . .
C85 H72 2.8477 no . .
C85 H73B 2.6862 no . .
C85 H87A 3.3691 no . .
C85 H87B 2.7791 no . .
C85 H88B 3.2621 no . .
C85 H89A 3.3215 no . .
C85 H89B 2.7574 no . .
C86 H37 3.2408 no . .
C86 H84 2.6411 no . .
C86 H88A 3.2798 no . .
C86 H88B 2.6773 no . .
C86 H89B 3.3128 no . .
C87 H37 3.1530 no . .
C87 H84 3.2033 no . .
C87 H85A 2.7733 no . .
C87 H85B 3.3643 no . .
C87 H89A 3.3380 no . .
C87 H89B 2.7972 no . .
C88 H48 3.5476 no . .
C88 H84 2.6962 no . .
C88 H85A 3.2512 no . .
C88 H86A 2.6938 no . .
C88 H86B 3.2677 no . .
C89 H47 2.9180 no . .
C89 H79B 3.5039 no . .
C89 H83A 2.9346 no . .
C89 H85A 2.7258 no . .
C89 H85B 3.3322 no . .
C89 H86A 3.2853 no . .
C89 H87A 3.3609 no . .
C89 H87B 2.7682 no . .
C91 H93 3.2651 no . .
C91 H95 3.2649 no . .
C92 H94 3.2649 no . .
C92 H96 3.2651 no . .
C93 H91 3.2650 no . .
C93 H95 3.2649 no . .
C94 H92 3.2651 no . .
C94 H96 3.2651 no . .
C95 H91 3.2652 no . .
C95 H93 3.2650 no . .
C96 H92 3.2651 no . .
C96 H94 3.2650 no . .
H3 H4 2.4694 no . .
H3 H12 2.9454 no . .
H3 H20 3.3966 no . .
H4 H59 3.3451 no . .
H4 H61 3.5149 no . .
H8 H12 3.5498 no . .
H8 H18 2.9718 no . .
H8 H24 2.5999 no . .
H8 H25A 2.3780 no . .
H8 H25B 3.1332 no . .
H8 H25C 3.4613 no . .
H10 H25A 3.5621 no . .
H10 H25B 2.9103 no . .
H10 H25C 2.5207 no . .
H10 H26 3.5202 no . .
H10 H28 3.1221 no . .
H10 H34 2.5504 no . .
H12 H14 2.4631 no . .
H12 H18 3.5111 no . .
H12 H20 2.3735 no . .
H12 H24 3.5659 no . .
H12 H59 2.7461 no . .
H12 H65 3.2384 no . .
H14 H15 2.3313 no . .
H14 H59 3.3261 no . .
H14 H71 2.8659 no . .
H14 H73A 3.2648 no . .
H14 H75A 3.3736 no . .
H14 H77B 2.8745 no . .
H15 H16 2.3315 no . .
H15 H75A 2.6467 no . .
H15 H76B 3.0351 no . .
H15 H77B 2.9172 no . .
H16 H17 2.3079 no . .
H17 H18 2.3357 no . .
H18 H24 3.0322 no . .
H20 H21 2.3054 no . .
H20 H59 3.5379 no . .
H20 H64 2.9362 no . .
H20 H65 2.3933 no . .
H21 H22 2.3443 no . .
H21 H64 3.2158 no . .
H22 H23 2.3288 no . .
H23 H24 2.3278 no . .
H26 H28 3.4632 no . .
H26 H32 2.5518 no . .
H26 H34 3.5645 no . .
H26 H38 2.4133 no . .
H26 H45 3.0623 no . .
H26 H53 2.6349 no . .
H28 H29 2.3280 no . .
H28 H34 3.2606 no . .
H29 H30 2.3336 no . .
H30 H31 2.3304 no . .
H31 H32 2.3107 no . .
H31 H54 3.2870 no . .
H32 H34 3.3457 no . .
H32 H53 2.4421 no . .
H32 H54 3.5708 no . .
H34 H35 2.3254 no . .
H35 H36 2.3257 no . .
H36 H37 2.3180 no . .
H37 H38 2.3350 no . .
H37 H85A 2.3449 no . .
H37 H86B 3.0094 no . .
H37 H87B 2.3501 no . .
H37 H89B 3.4808 no . .
H38 H73B 3.4776 no . .
H38 H85A 2.6531 no . .
H38 H89B 2.8016 no . .
H41 H45 3.4556 no . .
H41 H47 3.3044 no . .
H41 H51 3.2114 no . .
H41 H57 3.0995 no . .
H41 H58A 3.3869 no . .
H41 H58B 3.2565 no . .
H41 H58C 2.3448 no . .
H43 H58A 2.6227 no . .
H43 H58B 2.8035 no . .
H43 H58C 3.5903 no . .
H43 H59 3.5581 no . .
H43 H61 2.8297 no . .
H43 H67 2.8197 no . .
H43 H82A 3.1557 no . .
H43 H82B 3.3800 no . .
H45 H47 2.4266 no . .
H45 H51 3.5286 no . .
H45 H53 2.2979 no . .
H45 H57 3.5890 no . .
H47 H48 2.3452 no . .
H47 H83A 3.4255 no . .
H47 H88A 3.3952 no . .
H47 H89A 2.5971 no . .
H47 H89B 2.3927 no . .
H48 H49 2.3262 no . .
H48 H88A 2.7192 no . .
H48 H89A 3.3759 no . .
H48 H89B 3.5428 no . .
H49 H50 2.3004 no . .
H50 H51 2.3283 no . .
H51 H57 2.5170 no . .
H53 H54 2.3266 no . .
H54 H55 2.3109 no . .
H55 H56 2.3324 no . .
H56 H57 2.3356 no . .
H58A H82A 3.2877 no . .
H58A H82B 2.3215 no . .
H58C H82B 3.2445 no . .
H59 H61 3.4956 no . .
H59 H65 2.4992 no . .
H59 H67 3.5357 no . .
H59 H71 2.4072 no . .
H61 H62 2.3277 no . .
H61 H67 3.3154 no . .
H62 H63 2.3370 no . .
H63 H64 2.3280 no . .
H64 H65 2.3178 no . .
H65 H67 3.2857 no . .
H67 H68 2.3281 no . .
H68 H69 2.3382 no . .
H69 H70 2.3261 no . .
H70 H71 2.3404 no . .
H70 H77A 2.6900 no . .
H70 H77B 2.7653 no . .
H70 H78 2.6660 no . .
H70 H80A 3.1660 no . .
H70 H82A 3.4890 no . .
H71 H77A 3.4961 no . .
H71 H77B 2.7326 no . .
H71 H78 2.5203 no . .
H71 H82A 3.4018 no . .
H71 H83B 3.1715 no . .
H72 H73A 2.8722 no . .
H72 H73B 2.3677 no . .
H72 H74B 2.5835 no . .
H72 H76A 2.5379 no . .
H72 H76B 3.5988 no . .
H72 H77A 2.3702 no . .
H72 H77B 2.8752 no . .
H72 H78 3.4221 no . .
H72 H79A 2.6171 no . .
H72 H79B 3.5401 no . .
H72 H84 2.7534 no . .
H72 H85A 3.3014 no . .
H72 H85B 2.1735 no . .
H73A H74A 2.3509 no . .
H73A H74B 2.8720 no . .
H73A H75A 2.6232 no . .
H73A H77B 2.5496 no . .
H73B H74A 2.3873 no . .
H73B H74B 2.3529 no . .
H73B H85A 2.3402 no . .
H73B H85B 2.2993 no . .
H74A H75A 2.3296 no . .
H74A H75B 2.3897 no . .
H74B H75A 2.8616 no . .
H74B H75B 2.3302 no . .
H74B H76A 2.6210 no . .
H74B H85B 3.2994 no . .
H75A H76A 2.8537 no . .
H75A H76B 2.3261 no . .
H75A H77B 2.6199 no . .
H75B H76A 2.3243 no . .
H75B H76B 2.3705 no . .
H76A H77A 2.3500 no . .
H76A H77B 2.8671 no . .
H76B H77A 2.3743 no . .
H76B H77B 2.3533 no . .
H77A H78 2.2188 no . .
H77A H79A 2.2894 no . .
H77A H80A 3.1862 no . .
H77B H78 2.6948 no . .
H78 H79A 2.3605 no . .
H78 H79B 2.8500 no . .
H78 H80A 2.4497 no . .
H78 H80B 3.5268 no . .
H78 H82A 2.4718 no . .
H78 H82B 3.5328 no . .
H78 H83A 2.8464 no . .
H78 H83B 2.3470 no . .
H79A H80A 2.3670 no . .
H79A H80B 2.3834 no . .
H79A H84 2.7522 no . .
H79B H80A 2.8759 no . .
H79B H80B 2.3677 no . .
H79B H81A 2.5817 no . .
H79B H83A 2.5963 no . .
H79B H84 2.1261 no . .
H79B H89A 3.1253 no . .
H80A H81A 2.8647 no . .
H80A H81B 2.3458 no . .
H80A H82A 2.5923 no . .
H80B H81A 2.3459 no . .
H80B H81B 2.3785 no . .
H81A H82A 2.8663 no . .
H81A H82B 2.3449 no . .
H81A H83A 2.6371 no . .
H81B H82A 2.3415 no . .
H81B H82B 2.3825 no . .
H82A H83A 2.8586 no . .
H82A H83B 2.3310 no . .
H82B H83A 2.3347 no . .
H82B H83B 2.3742 no . .
H83A H84 3.2179 no . .
H83A H89A 2.0549 no . .
H83A H89B 3.3845 no . .
H83B H89A 3.0985 no . .
H84 H85A 2.8047 no . .
H84 H85B 2.2751 no . .
H84 H86A 2.5161 no . .
H84 H86B 3.5428 no . .
H84 H88B 2.5768 no . .
H84 H89A 2.3216 no . .
H84 H89B 2.8532 no . .
H85A H86A 2.8683 no . .
H85A H86B 2.3402 no . .
H85A H87B 2.6653 no . .
H85A H89B 2.6349 no . .
H85B H86A 2.3395 no . .
H85B H86B 2.3894 no . .
H86A H87A 2.3164 no . .
H86A H87B 2.8537 no . .
H86A H88A 3.5970 no . .
H86A H88B 2.5663 no . .
H86B H87A 2.3806 no . .
H86B H87B 2.3188 no . .
H86B H88B 3.5716 no . .
H87A H88A 2.3048 no . .
H87A H88B 2.2361 no . .
H87B H88A 2.2431 no . .
H87B H88B 2.7923 no . .
H87B H89B 2.6909 no . .
H88A H89A 2.4261 no . .
H88A H89B 2.3609 no . .
H88B H89A 2.3521 no . .
H88B H89B 2.8883 no . .
H91 H92 2.3400 no . .
H91 H96 2.3401 no . .
H92 H93 2.3401 no . .
H93 H94 2.3400 no . .
H94 H95 2.3400 no . .
H95 H96 2.3401 no . .
C3 H81A 3.3473 no . 2_555
C3 H81B 3.3382 no . 2_555
C4 H74A 3.4336 no . 4_464
C10 H56 3.5976 no . 4_565
C10 H93 3.2361 no . 2_556
C13 H36 2.9084 no . 4_564
C14 H36 2.9232 no . 4_564
C14 H62 3.5149 no . 4_565
C15 H36 2.8303 no . 4_564
C15 H50 3.5371 no . 1_655
C15 H62 3.1542 no . 4_565
C15 H63 3.1974 no . 4_565
C16 H36 2.7135 no . 4_564
C16 H51 3.4406 no . 1_655
C16 H62 3.1162 no . 4_565
C16 H63 2.9235 no . 4_565
C17 H31 3.4953 no . 1_655
C17 H36 2.6926 no . 4_564
C17 H54 3.5706 no . 1_655
C17 H62 3.4244 no . 4_565
C17 H96 3.2307 no . 4_564
C18 H36 2.7750 no . 4_564
C18 H96 2.8066 no . 4_564
C21 H75B 3.5083 no . 4_464
C21 H87A 3.5032 no . 4_564
C21 H87B 3.2324 no . 4_564
C22 H48 3.2948 no . 2_555
C22 H81A 3.4726 no . 2_555
C22 H83A 3.1051 no . 2_555
C22 H87A 3.1511 no . 4_564
C22 H87B 3.5411 no . 4_564
C22 H89A 3.1724 no . 2_555
C23 H58C 3.4619 no . 2_555
C23 H81A 3.4725 no . 2_555
C23 H82B 3.2317 no . 2_555
C23 H83A 3.1076 no . 2_555
C23 H87A 3.5268 no . 4_564
C23 H95 3.4388 no . 4_564
C24 H58C 3.3498 no . 2_555
C24 H82B 3.5155 no . 2_555
C24 H95 3.5778 no . 4_564
C24 H96 3.5473 no . 4_564
C25 H57 3.3068 no . 4_565
C25 H58B 3.1042 no . 4_565
C25 H61 3.1767 no . 4_565
C25 H94 3.5900 no . 2_556
C28 H58A 3.4881 no . 2_555
C28 H81B 3.0094 no . 2_555
C28 H93 3.0700 no . 2_556
C29 H81B 2.9166 no . 2_555
C29 H82A 3.0300 no . 2_555
C29 H82B 3.5097 no . 2_555
C29 H92 3.5325 no . 2_556
C29 H93 3.5213 no . 2_556
C30 H68 3.5874 no . 2_555
C30 H69 3.4293 no . 2_555
C30 H81B 3.5792 no . 2_555
C30 H91 3.4298 no . 4_464
C31 H17 3.5730 no . 1_455
C31 H67 3.3412 no . 4_465
C31 H91 3.1179 no . 4_464
C33 H56 3.5344 no . 4_565
C33 H64 3.5274 no . 4_465
C34 H65 3.5534 no . 4_465
C34 H93 3.3469 no . 2_556
C35 H51 3.5043 no . 4_565
C35 H65 2.9363 no . 4_465
C36 H56 3.4590 no . 4_565
C36 H65 2.8565 no . 4_465
C37 H55 3.5519 no . 4_565
C37 H56 3.0588 no . 4_565
C37 H64 3.2544 no . 4_465
C37 H65 3.4217 no . 4_465
C38 H56 3.0842 no . 4_565
C38 H64 3.2171 no . 4_465
C41 H23 3.3168 no . 2_545
C41 H25B 3.4274 no . 4_464
C41 H25C 3.5178 no . 4_464
C41 H94 3.5696 no . 3_566
C42 H25A 3.5461 no . 4_464
C42 H25B 3.3172 no . 4_464
C42 H25C 3.3570 no . 4_464
C43 H25B 3.5555 no . 4_464
C43 H92 3.3301 no . 1_554
C47 H23 3.3649 no . 2_545
C48 H22 3.2906 no . 2_545
C48 H23 3.3541 no . 2_545
C48 H76B 3.4924 no . 1_455
C48 H87A 3.0279 no . 3_566
C48 H88B 3.3998 no . 3_566
C49 H76B 2.8117 no . 1_455
C49 H86A 3.4792 no . 3_566
C49 H87A 2.9758 no . 3_566
C49 H88B 3.4933 no . 3_566
C49 H95 3.2701 no . 3_566
C50 H15 3.0318 no . 1_455
C50 H70 3.4202 no . 1_455
C50 H76B 3.3281 no . 1_455
C50 H94 3.4863 no . 3_566
C50 H95 3.1318 no . 3_566
C51 H15 3.3523 no . 1_455
C51 H16 3.1882 no . 1_455
C51 H94 3.2442 no . 3_566
C51 H95 3.4924 no . 3_566
C52 H16 3.2997 no . 1_455
C53 H16 2.9246 no . 1_455
C54 H16 3.1731 no . 1_455
C54 H17 2.9045 no . 1_455
C54 H80B 3.3760 no . 2_555
C54 H81B 3.4045 no . 2_555
C55 H17 3.1915 no . 1_455
C55 H37 3.5589 no . 4_464
C55 H73B 3.0170 no . 4_464
C55 H74A 3.5326 no . 4_464
C55 H74B 3.4162 no . 4_464
C55 H80B 3.1235 no . 2_555
C55 H85A 3.2131 no . 4_464
C55 H85B 3.2708 no . 4_464
C55 H86B 3.4767 no . 4_464
C56 H73B 2.9086 no . 4_464
C56 H74A 3.1272 no . 4_464
C56 H85A 3.5931 no . 4_464
C57 H25B 3.3921 no . 4_464
C58 H23 3.4863 no . 2_545
C58 H24 3.3428 no . 2_545
C58 H25A 3.5128 no . 4_464
C58 H25C 3.2802 no . 4_464
C58 H92 3.5199 no . 1_554
C61 H25B 3.4333 no . 4_464
C61 H91 3.2706 no . 1_554
C62 H31 3.1729 no . 4_564
C62 H75A 2.8986 no . 4_464
C62 H75B 3.2084 no . 4_464
C62 H91 3.2923 no . 1_554
C63 H16 3.3199 no . 4_464
C63 H31 3.2524 no . 4_564
C63 H32 2.8977 no . 4_564
C63 H75A 2.9948 no . 4_464
C63 H75B 2.9373 no . 4_464
C64 H32 2.8335 no . 4_564
C64 H75B 3.3488 no . 4_464
C66 H35 3.3855 no . 4_564
C67 H34 3.5078 no . 4_564
C67 H35 3.2199 no . 4_564
C67 H92 3.4956 no . 1_554
C68 H29 3.3765 no . 2_545
C68 H30 3.0441 no . 2_545
C68 H34 3.1923 no . 4_564
C68 H35 3.1110 no . 4_564
C69 H29 3.5263 no . 2_545
C69 H30 2.8295 no . 2_545
C69 H35 3.1564 no . 4_564
C69 H50 3.1542 no . 1_655
C70 H35 3.3218 no . 4_564
C70 H50 2.9339 no . 1_655
C71 H35 3.4346 no . 4_564
C72 H79A 3.5005 no . 3_666
C72 H79B 3.5953 no . 3_666
C73 H55 3.4678 no . 4_565
C73 H56 3.1498 no . 4_565
C73 H80B 3.5745 no . 3_666
C74 H4 3.1433 no . 4_565
C74 H56 3.4851 no . 4_565
C74 H80B 3.2933 no . 3_666
C75 H62 3.4823 no . 4_565
C75 H63 3.4028 no . 4_565
C76 H49 3.3595 no . 1_655
C76 H79B 3.4204 no . 3_666
C79 H72 2.9586 no . 3_666
C79 H74B 3.5893 no . 3_666
C79 H76A 3.4180 no . 3_666
C79 H85B 3.3200 no . 3_666
C80 H54 3.5039 no . 2_545
C80 H55 3.4656 no . 2_545
C80 H72 3.3996 no . 3_666
C80 H74B 3.1919 no . 3_666
C80 H85B 3.0066 no . 3_666
C81 H3 2.9653 no . 2_545
C81 H29 3.4562 no . 2_545
C81 H54 3.5679 no . 2_545
C82 H29 3.0002 no . 2_545
C83 H23 3.4976 no . 2_545
C85 H55 2.7216 no . 4_565
C85 H79A 3.5232 no . 3_666
C85 H80B 3.3114 no . 3_666
C86 H49 3.1794 no . 3_566
C86 H55 3.1701 no . 4_565
C86 H80A 3.5868 no . 3_666
C87 H48 3.2897 no . 3_566
C87 H49 3.0883 no . 3_566
C88 H22 3.1035 no . 2_545
C88 H48 3.1742 no . 3_566
C88 H49 3.4977 no . 3_566
C89 H22 3.1127 no . 2_545
C91 H8 3.5900 no . 4_465
C91 H25A 3.1128 no . 4_465
C91 H30 3.1180 no . 4_565
C91 H31 3.1242 no . 4_565
C91 H69 3.3777 no . 3_666
C92 H25A 3.4884 no . 4_465
C92 H30 3.5203 no . 4_565
C92 H43 3.2555 no . 1_556
C92 H58B 3.1508 no . 1_556
C92 H68 3.1548 no . 3_666
C92 H69 3.4470 no . 3_666
C93 H10 3.4582 no . 2_546
C93 H25C 3.3834 no . 2_546
C93 H34 3.1831 no . 2_546
C93 H58B 3.2845 no . 1_556
C93 H68 3.1289 no . 3_666
C93 H69 3.3365 no . 3_666
C94 H25C 3.1288 no . 2_546
C94 H41 3.4136 no . 3_566
C94 H58C 3.4459 no . 3_566
C94 H69 3.1479 no . 3_666
C95 H41 3.3689 no . 3_566
C95 H58C 3.1402 no . 3_566
C95 H69 3.0719 no . 3_666
C96 H8 3.2461 no . 4_465
C96 H18 3.2443 no . 4_465
C96 H24 3.5756 no . 4_465
C96 H25A 3.4575 no . 4_465
C96 H69 3.1916 no . 3_666
H3 C81 2.9653 no . 2_555
H3 H81A 2.4352 no . 2_555
H3 H81B 2.5973 no . 2_555
H4 C74 3.1433 no . 4_464
H4 H74A 2.4940 no . 4_464
H4 H74B 2.9557 no . 4_464
H4 H75B 3.4936 no . 4_464
H8 C91 3.5900 no . 4_564
H8 C96 3.2461 no . 4_564
H8 H62 3.1695 no . 4_565
H8 H91 3.4762 no . 4_564
H8 H96 2.8505 no . 4_564
H10 C93 3.4582 no . 2_556
H10 H56 3.2547 no . 4_565
H10 H57 3.2416 no . 4_565
H10 H93 2.7320 no . 2_556
H10 H94 3.0919 no . 2_556
H14 H36 3.5400 no . 4_564
H15 C50 3.0318 no . 1_655
H15 C51 3.3523 no . 1_655
H15 H36 3.4097 no . 4_564
H15 H50 2.8065 no . 1_655
H15 H51 3.3573 no . 1_655
H15 H62 3.4639 no . 4_565
H15 H63 3.0431 no . 4_565
H16 C51 3.1882 no . 1_655
H16 C52 3.2997 no . 1_655
H16 C53 2.9246 no . 1_655
H16 C54 3.1731 no . 1_655
H16 C63 3.3199 no . 4_565
H16 H31 3.5962 no . 1_655
H16 H36 3.2397 no . 4_564
H16 H51 2.9317 no . 1_655
H16 H53 3.0727 no . 1_655
H16 H54 3.4844 no . 1_655
H16 H62 3.4123 no . 4_565
H16 H63 2.5439 no . 4_565
H17 C31 3.5730 no . 1_655
H17 C54 2.9045 no . 1_655
H17 C55 3.1915 no . 1_655
H17 H31 3.0397 no . 1_655
H17 H36 3.2243 no . 4_564
H17 H54 2.7431 no . 1_655
H17 H55 3.2245 no . 1_655
H17 H86B 3.2481 no . 4_564
H17 H96 3.0834 no . 4_564
H18 C96 3.2443 no . 4_564
H18 H36 3.3232 no . 4_564
H18 H86B 3.4670 no . 4_564
H18 H87B 3.5435 no . 4_564
H18 H96 2.3022 no . 4_564
H21 H75B 2.9426 no . 4_464
H21 H76A 3.5881 no . 4_464
H21 H87B 3.2583 no . 4_564
H21 H88A 3.3330 no . 4_564
H21 H88B 3.5114 no . 2_555
H22 C48 3.2906 no . 2_555
H22 C88 3.1035 no . 2_555
H22 C89 3.1127 no . 2_555
H22 H47 3.4078 no . 2_555
H22 H48 2.6966 no . 2_555
H22 H83A 2.8422 no . 2_555
H22 H87A 3.1830 no . 4_564
H22 H88A 2.8689 no . 2_555
H22 H88A 3.2800 no . 4_564
H22 H88B 2.8363 no . 2_555
H22 H89A 2.3696 no . 2_555
H23 C41 3.3168 no . 2_555
H23 C47 3.3649 no . 2_555
H23 C48 3.3541 no . 2_555
H23 C58 3.4863 no . 2_555
H23 C83 3.4976 no . 2_555
H23 H41 2.8535 no . 2_555
H23 H47 3.3989 no . 2_555
H23 H48 3.3954 no . 2_555
H23 H58A 3.5290 no . 2_555
H23 H58C 2.8910 no . 2_555
H23 H82B 2.9952 no . 2_555
H23 H83A 2.8373 no . 2_555
H23 H83B 3.5974 no . 2_555
H23 H89A 3.5791 no . 2_555
H23 H95 2.9861 no . 4_564
H24 C58 3.3428 no . 2_555
H24 C96 3.5756 no . 4_564
H24 H58A 3.1487 no . 2_555
H24 H58C 2.6578 no . 2_555
H24 H82B 3.4801 no . 2_555
H24 H95 3.2580 no . 4_564
H24 H96 3.1876 no . 4_564
H25A C42 3.5461 no . 4_565
H25A C58 3.5128 no . 4_565
H25A C91 3.1128 no . 4_564
H25A C92 3.4884 no . 4_564
H25A C96 3.4575 no . 4_564
H25A H58B 2.7342 no . 4_565
H25A H61 2.9055 no . 4_565
H25A H91 3.1608 no . 4_564
H25B C41 3.4274 no . 4_565
H25B C42 3.3172 no . 4_565
H25B C43 3.5555 no . 4_565
H25B C57 3.3921 no . 4_565
H25B C61 3.4333 no . 4_565
H25B H57 2.6137 no . 4_565
H25B H58B 3.4037 no . 4_565
H25B H61 2.5737 no . 4_565
H25C C41 3.5178 no . 4_565
H25C C42 3.3570 no . 4_565
H25C C58 3.2802 no . 4_565
H25C C93 3.3834 no . 2_556
H25C C94 3.1288 no . 2_556
H25C H41 3.5079 no . 4_565
H25C H57 3.2276 no . 4_565
H25C H58B 2.7201 no . 4_565
H25C H58C 3.3573 no . 4_565
H25C H93 3.1790 no . 2_556
H25C H94 2.7046 no . 2_556
H28 H58A 2.7365 no . 2_555
H28 H81B 3.0920 no . 2_555
H28 H82B 3.1980 no . 2_555
H28 H93 2.7908 no . 2_556
H29 C68 3.3765 no . 2_555
H29 C69 3.5263 no . 2_555
H29 C81 3.4562 no . 2_555
H29 C82 3.0002 no . 2_555
H29 H43 3.1342 no . 2_555
H29 H58A 3.1505 no . 2_555
H29 H68 3.5748 no . 2_555
H29 H81B 2.9499 no . 2_555
H29 H82A 2.3433 no . 2_555
H29 H82B 2.9582 no . 2_555
H29 H92 3.0595 no . 2_556
H29 H93 3.5722 no . 2_556
H30 C68 3.0441 no . 2_555
H30 C69 2.8295 no . 2_555
H30 C91 3.1180 no . 4_464
H30 C92 3.5203 no . 4_464
H30 H68 2.8952 no . 2_555
H30 H69 2.5164 no . 2_555
H30 H91 3.0163 no . 4_464
H31 C17 3.4953 no . 1_455
H31 C62 3.1729 no . 4_465
H31 C63 3.2524 no . 4_465
H31 C91 3.1242 no . 4_464
H31 H16 3.5962 no . 1_455
H31 H17 3.0397 no . 1_455
H31 H62 3.2908 no . 4_465
H31 H63 3.4310 no . 4_465
H31 H67 3.2558 no . 4_465
H31 H91 2.3795 no . 4_464
H32 C63 2.8977 no . 4_465
H32 C64 2.8335 no . 4_465
H32 H63 2.8946 no . 4_465
H32 H64 2.7866 no . 4_465
H34 C67 3.5078 no . 4_465
H34 C68 3.1923 no . 4_465
H34 C93 3.1831 no . 2_556
H34 H67 3.5103 no . 4_465
H34 H68 2.9723 no . 4_465
H34 H93 2.5354 no . 2_556
H34 H94 3.4301 no . 2_556
H35 C66 3.3855 no . 4_465
H35 C67 3.2199 no . 4_465
H35 C68 3.1110 no . 4_465
H35 C69 3.1564 no . 4_465
H35 C70 3.3218 no . 4_465
H35 C71 3.4346 no . 4_465
H35 H50 3.1140 no . 4_565
H35 H51 3.1874 no . 4_565
H35 H65 3.1162 no . 4_465
H35 H68 3.5414 no . 4_465
H35 H69 3.5961 no . 4_465
H36 C13 2.9084 no . 4_465
H36 C14 2.9232 no . 4_465
H36 C15 2.8303 no . 4_465
H36 C16 2.7135 no . 4_465
H36 C17 2.6926 no . 4_465
H36 C18 2.7750 no . 4_465
H36 H14 3.5400 no . 4_465
H36 H15 3.4097 no . 4_465
H36 H16 3.2397 no . 4_465
H36 H17 3.2243 no . 4_465
H36 H18 3.3232 no . 4_465
H36 H65 2.9824 no . 4_465
H37 C55 3.5589 no . 4_565
H37 H55 3.1545 no . 4_565
H37 H56 3.3143 no . 4_565
H37 H64 3.5417 no . 4_465
H38 H56 3.3350 no . 4_565
H38 H64 3.5065 no . 4_465
H41 C94 3.4136 no . 3_566
H41 C95 3.3689 no . 3_566
H41 H23 2.8535 no . 2_545
H41 H25C 3.5079 no . 4_464
H41 H94 2.8881 no . 3_566
H41 H95 2.7984 no . 3_566
H43 C92 3.2555 no . 1_554
H43 H29 3.1342 no . 2_545
H43 H92 2.4905 no . 1_554
H47 H22 3.4078 no . 2_545
H47 H23 3.3989 no . 2_545
H48 C22 3.2948 no . 2_545
H48 C87 3.2897 no . 3_566
H48 C88 3.1742 no . 3_566
H48 H22 2.6966 no . 2_545
H48 H23 3.3954 no . 2_545
H48 H87A 2.5662 no . 3_566
H48 H88A 3.0184 no . 3_566
H48 H88B 2.7359 no . 3_566
H49 C76 3.3595 no . 1_455
H49 C86 3.1794 no . 3_566
H49 C87 3.0883 no . 3_566
H49 C88 3.4977 no . 3_566
H49 H70 3.3239 no . 1_455
H49 H76A 3.5702 no . 1_455
H49 H76B 2.4929 no . 1_455
H49 H77A 3.4752 no . 1_455
H49 H86A 2.5397 no . 3_566
H49 H86B 3.4944 no . 3_566
H49 H87A 2.4504 no . 3_566
H49 H88B 2.9339 no . 3_566
H49 H95 3.5380 no . 3_566
H50 C15 3.5371 no . 1_455
H50 C69 3.1542 no . 1_455
H50 C70 2.9339 no . 1_455
H50 H15 2.8065 no . 1_455
H50 H35 3.1140 no . 4_464
H50 H69 2.9952 no . 1_455
H50 H70 2.5965 no . 1_455
H50 H76B 3.3967 no . 1_455
H50 H94 3.4291 no . 3_566
H50 H95 3.3259 no . 3_566
H51 C16 3.4406 no . 1_455
H51 C35 3.5043 no . 4_464
H51 H15 3.3573 no . 1_455
H51 H16 2.9317 no . 1_455
H51 H35 3.1874 no . 4_464
H51 H94 3.0127 no . 3_566
H53 H16 3.0727 no . 1_455
H54 C17 3.5706 no . 1_455
H54 C80 3.5039 no . 2_555
H54 C81 3.5679 no . 2_555
H54 H16 3.4844 no . 1_455
H54 H17 2.7431 no . 1_455
H54 H80A 3.3292 no . 2_555
H54 H80B 3.1112 no . 2_555
H54 H81B 2.8231 no . 2_555
H55 C37 3.5519 no . 4_464
H55 C73 3.4678 no . 4_464
H55 C80 3.4656 no . 2_555
H55 C85 2.7216 no . 4_464
H55 C86 3.1701 no . 4_464
H55 H17 3.2245 no . 1_455
H55 H37 3.1545 no . 4_464
H55 H73B 2.6118 no . 4_464
H55 H74B 3.2950 no . 4_464
H55 H80A 3.4512 no . 2_555
H55 H80B 2.6367 no . 2_555
H55 H85A 2.3992 no . 4_464
H55 H85B 2.3726 no . 4_464
H55 H86B 2.6495 no . 4_464
H56 C10 3.5976 no . 4_464
H56 C33 3.5344 no . 4_464
H56 C36 3.4590 no . 4_464
H56 C37 3.0588 no . 4_464
H56 C38 3.0842 no . 4_464
H56 C73 3.1498 no . 4_464
H56 C74 3.4851 no . 4_464
H56 H10 3.2547 no . 4_464
H56 H37 3.3143 no . 4_464
H56 H38 3.3350 no . 4_464
H56 H73A 3.2825 no . 4_464
H56 H73B 2.4061 no . 4_464
H56 H74A 3.0282 no . 4_464
H56 H85A 3.1855 no . 4_464
H57 C25 3.3068 no . 4_464
H57 H10 3.2416 no . 4_464
H57 H25B 2.6137 no . 4_464
H57 H25C 3.2276 no . 4_464
H57 H94 3.2901 no . 3_566
H58A C28 3.4881 no . 2_545
H58A H23 3.5290 no . 2_545
H58A H24 3.1487 no . 2_545
H58A H28 2.7365 no . 2_545
H58A H29 3.1505 no . 2_545
H58A H92 3.2732 no . 1_554
H58A H93 3.3659 no . 1_554
H58B C25 3.1042 no . 4_464
H58B C92 3.1508 no . 1_554
H58B C93 3.2845 no . 1_554
H58B H25A 2.7342 no . 4_464
H58B H25B 3.4037 no . 4_464
H58B H25C 2.7201 no . 4_464
H58B H92 3.0646 no . 1_554
H58B H93 3.2926 no . 1_554
H58C C23 3.4619 no . 2_545
H58C C24 3.3498 no . 2_545
H58C C94 3.4459 no . 3_566
H58C C95 3.1402 no . 3_566
H58C H23 2.8910 no . 2_545
H58C H24 2.6578 no . 2_545
H58C H25C 3.3573 no . 4_464
H58C H94 3.4572 no . 3_566
H58C H95 2.9263 no . 3_566
H61 C25 3.1767 no . 4_464
H61 H25A 2.9055 no . 4_464
H61 H25B 2.5737 no . 4_464
H61 H91 3.0759 no . 1_554
H62 C14 3.5149 no . 4_464
H62 C15 3.1542 no . 4_464
H62 C16 3.1162 no . 4_464
H62 C17 3.4244 no . 4_464
H62 C75 3.4823 no . 4_464
H62 H8 3.1695 no . 4_464
H62 H15 3.4639 no . 4_464
H62 H16 3.4123 no . 4_464
H62 H31 3.2908 no . 4_564
H62 H74A 3.5842 no . 4_464
H62 H75A 2.7061 no . 4_464
H62 H75B 3.4800 no . 4_464
H62 H91 3.1103 no . 1_554
H63 C15 3.1974 no . 4_464
H63 C16 2.9235 no . 4_464
H63 C75 3.4028 no . 4_464
H63 H15 3.0431 no . 4_464
H63 H16 2.5439 no . 4_464
H63 H31 3.4310 no . 4_564
H63 H32 2.8946 no . 4_564
H63 H75A 2.8673 no . 4_464
H63 H75B 3.0376 no . 4_464
H64 C33 3.5274 no . 4_564
H64 C37 3.2544 no . 4_564
H64 C38 3.2171 no . 4_564
H64 H32 2.7866 no . 4_564
H64 H37 3.5417 no . 4_564
H64 H38 3.5065 no . 4_564
H65 C34 3.5534 no . 4_564
H65 C35 2.9363 no . 4_564
H65 C36 2.8565 no . 4_564
H65 C37 3.4217 no . 4_564
H65 H35 3.1162 no . 4_564
H65 H36 2.9824 no . 4_564
H67 C31 3.3412 no . 4_564
H67 H31 3.2558 no . 4_564
H67 H34 3.5103 no . 4_564
H67 H91 3.3474 no . 1_554
H67 H92 3.0729 no . 1_554
H68 C30 3.5874 no . 2_545
H68 C92 3.1548 no . 3_666
H68 C93 3.1289 no . 3_666
H68 H29 3.5748 no . 2_545
H68 H30 2.8952 no . 2_545
H68 H34 2.9723 no . 4_564
H68 H35 3.5414 no . 4_564
H68 H92 3.2096 no . 3_666
H68 H93 3.1664 no . 3_666
H69 C30 3.4293 no . 2_545
H69 C91 3.3777 no . 3_666
H69 C92 3.4470 no . 3_666
H69 C93 3.3365 no . 3_666
H69 C94 3.1479 no . 3_666
H69 C95 3.0719 no . 3_666
H69 C96 3.1916 no . 3_666
H69 H30 2.5164 no . 2_545
H69 H35 3.5961 no . 4_564
H69 H50 2.9952 no . 1_655
H69 H94 3.5974 no . 3_666
H69 H95 3.4849 no . 3_666
H70 C50 3.4202 no . 1_655
H70 H49 3.3239 no . 1_655
H70 H50 2.5965 no . 1_655
H72 C79 2.9586 no . 3_666
H72 C80 3.3996 no . 3_666
H72 H79A 2.5078 no . 3_666
H72 H79B 2.7144 no . 3_666
H72 H80B 2.8614 no . 3_666
H73A H56 3.2825 no . 4_565
H73B C55 3.0170 no . 4_565
H73B C56 2.9086 no . 4_565
H73B H55 2.6118 no . 4_565
H73B H56 2.4061 no . 4_565
H73B H80B 3.3050 no . 3_666
H74A C4 3.4336 no . 4_565
H74A C55 3.5326 no . 4_565
H74A C56 3.1272 no . 4_565
H74A H4 2.4940 no . 4_565
H74A H56 3.0282 no . 4_565
H74A H62 3.5842 no . 4_565
H74B C55 3.4162 no . 4_565
H74B C79 3.5893 no . 3_666
H74B C80 3.1919 no . 3_666
H74B H4 2.9557 no . 4_565
H74B H55 3.2950 no . 4_565
H74B H79B 3.1381 no . 3_666
H74B H80B 2.4042 no . 3_666
H74B H81A 3.1390 no . 3_666
H75A C62 2.8986 no . 4_565
H75A C63 2.9948 no . 4_565
H75A H62 2.7061 no . 4_565
H75A H63 2.8673 no . 4_565
H75B C21 3.5083 no . 4_565
H75B C62 3.2084 no . 4_565
H75B C63 2.9373 no . 4_565
H75B C64 3.3488 no . 4_565
H75B H4 3.4936 no . 4_565
H75B H21 2.9426 no . 4_565
H75B H62 3.4800 no . 4_565
H75B H63 3.0376 no . 4_565
H76A C79 3.4180 no . 3_666
H76A H21 3.5881 no . 4_565
H76A H49 3.5702 no . 1_655
H76A H79A 3.5927 no . 3_666
H76A H79B 2.5108 no . 3_666
H76A H84 2.9048 no . 3_666
H76A H86A 3.4500 no . 3_666
H76A H88B 3.0270 no . 3_666
H76B C48 3.4924 no . 1_655
H76B C49 2.8117 no . 1_655
H76B C50 3.3281 no . 1_655
H76B H49 2.4929 no . 1_655
H76B H50 3.3967 no . 1_655
H76B H86A 3.4575 no . 3_666
H76B H88B 3.2792 no . 3_666
H77A H49 3.4752 no . 1_655
H77A H84 3.5178 no . 3_666
H77A H86A 2.9584 no . 3_666
H79A C72 3.5005 no . 3_666
H79A C85 3.5232 no . 3_666
H79A H72 2.5078 no . 3_666
H79A H76A 3.5927 no . 3_666
H79A H79A 3.0894 no . 3_666
H79A H84 3.1468 no . 3_666
H79A H85B 2.7920 no . 3_666
H79A H86A 3.3375 no . 3_666
H79B C72 3.5953 no . 3_666
H79B C76 3.4204 no . 3_666
H79B H72 2.7144 no . 3_666
H79B H74B 3.1381 no . 3_666
H79B H76A 2.5108 no . 3_666
H80A C86 3.5868 no . 3_666
H80A H54 3.3292 no . 2_545
H80A H55 3.4512 no . 2_545
H80A H85B 3.0372 no . 3_666
H80A H86A 3.1684 no . 3_666
H80A H86B 3.3490 no . 3_666
H80B C54 3.3760 no . 2_545
H80B C55 3.1235 no . 2_545
H80B C73 3.5745 no . 3_666
H80B C74 3.2933 no . 3_666
H80B C85 3.3114 no . 3_666
H80B H54 3.1112 no . 2_545
H80B H55 2.6367 no . 2_545
H80B H72 2.8614 no . 3_666
H80B H73B 3.3050 no . 3_666
H80B H74B 2.4042 no . 3_666
H80B H85B 2.3729 no . 3_666
H81A C3 3.3473 no . 2_545
H81A C22 3.4726 no . 2_545
H81A C23 3.4725 no . 2_545
H81A H3 2.4352 no . 2_545
H81A H74B 3.1390 no . 3_666
H81B C3 3.3382 no . 2_545
H81B C28 3.0094 no . 2_545
H81B C29 2.9166 no . 2_545
H81B C30 3.5792 no . 2_545
H81B C54 3.4045 no . 2_545
H81B H3 2.5973 no . 2_545
H81B H28 3.0920 no . 2_545
H81B H29 2.9499 no . 2_545
H81B H54 2.8231 no . 2_545
H82A C29 3.0300 no . 2_545
H82A H29 2.3433 no . 2_545
H82B C23 3.2317 no . 2_545
H82B C24 3.5155 no . 2_545
H82B C29 3.5097 no . 2_545
H82B H23 2.9952 no . 2_545
H82B H24 3.4801 no . 2_545
H82B H28 3.1980 no . 2_545
H82B H29 2.9582 no . 2_545
H83A C22 3.1051 no . 2_545
H83A C23 3.1076 no . 2_545
H83A H22 2.8422 no . 2_545
H83A H23 2.8373 no . 2_545
H83B H23 3.5974 no . 2_545
H84 H76A 2.9048 no . 3_666
H84 H77A 3.5178 no . 3_666
H84 H79A 3.1468 no . 3_666
H85A C55 3.2131 no . 4_565
H85A C56 3.5931 no . 4_565
H85A H55 2.3992 no . 4_565
H85A H56 3.1855 no . 4_565
H85B C55 3.2708 no . 4_565
H85B C79 3.3200 no . 3_666
H85B C80 3.0066 no . 3_666
H85B H55 2.3726 no . 4_565
H85B H79A 2.7920 no . 3_666
H85B H80A 3.0372 no . 3_666
H85B H80B 2.3729 no . 3_666
H86A C49 3.4792 no . 3_566
H86A H49 2.5397 no . 3_566
H86A H76A 3.4500 no . 3_666
H86A H76B 3.4575 no . 3_666
H86A H77A 2.9584 no . 3_666
H86A H79A 3.3375 no . 3_666
H86A H80A 3.1684 no . 3_666
H86B C55 3.4767 no . 4_565
H86B H17 3.2481 no . 4_465
H86B H18 3.4670 no . 4_465
H86B H49 3.4944 no . 3_566
H86B H55 2.6495 no . 4_565
H86B H80A 3.3490 no . 3_666
H87A C21 3.5032 no . 4_465
H87A C22 3.1511 no . 4_465
H87A C23 3.5268 no . 4_465
H87A C48 3.0279 no . 3_566
H87A C49 2.9758 no . 3_566
H87A H22 3.1830 no . 4_465
H87A H48 2.5662 no . 3_566
H87A H49 2.4504 no . 3_566
H87B C21 3.2324 no . 4_465
H87B C22 3.5411 no . 4_465
H87B H18 3.5435 no . 4_465
H87B H21 3.2583 no . 4_465
H88A H21 3.3330 no . 4_465
H88A H22 2.8689 no . 2_545
H88A H22 3.2800 no . 4_465
H88A H48 3.0184 no . 3_566
H88A H88A 3.0310 no . 3_566
H88B C48 3.3998 no . 3_566
H88B C49 3.4933 no . 3_566
H88B H21 3.5114 no . 2_545
H88B H22 2.8363 no . 2_545
H88B H48 2.7359 no . 3_566
H88B H49 2.9339 no . 3_566
H88B H76A 3.0270 no . 3_666
H88B H76B 3.2792 no . 3_666
H89A C22 3.1724 no . 2_545
H89A H22 2.3696 no . 2_545
H89A H23 3.5791 no . 2_545
H91 C30 3.4298 no . 4_565
H91 C31 3.1179 no . 4_565
H91 C61 3.2706 no . 1_556
H91 C62 3.2923 no . 1_556
H91 H8 3.4762 no . 4_465
H91 H25A 3.1608 no . 4_465
H91 H30 3.0163 no . 4_565
H91 H31 2.3795 no . 4_565
H91 H61 3.0759 no . 1_556
H91 H62 3.1103 no . 1_556
H91 H67 3.3474 no . 1_556
H92 C29 3.5325 no . 2_546
H92 C43 3.3301 no . 1_556
H92 C58 3.5199 no . 1_556
H92 C67 3.4956 no . 1_556
H92 H29 3.0595 no . 2_546
H92 H43 2.4905 no . 1_556
H92 H58A 3.2732 no . 1_556
H92 H58B 3.0646 no . 1_556
H92 H67 3.0729 no . 1_556
H92 H68 3.2096 no . 3_666
H93 C10 3.2361 no . 2_546
H93 C28 3.0700 no . 2_546
H93 C29 3.5213 no . 2_546
H93 C34 3.3469 no . 2_546
H93 H10 2.7320 no . 2_546
H93 H25C 3.1790 no . 2_546
H93 H28 2.7908 no . 2_546
H93 H29 3.5722 no . 2_546
H93 H34 2.5354 no . 2_546
H93 H58A 3.3659 no . 1_556
H93 H58B 3.2926 no . 1_556
H93 H68 3.1664 no . 3_666
H94 C25 3.5900 no . 2_546
H94 C41 3.5696 no . 3_566
H94 C50 3.4863 no . 3_566
H94 C51 3.2442 no . 3_566
H94 H10 3.0919 no . 2_546
H94 H25C 2.7046 no . 2_546
H94 H34 3.4301 no . 2_546
H94 H41 2.8881 no . 3_566
H94 H50 3.4291 no . 3_566
H94 H51 3.0127 no . 3_566
H94 H57 3.2901 no . 3_566
H94 H58C 3.4572 no . 3_566
H94 H69 3.5974 no . 3_666
H95 C23 3.4388 no . 4_465
H95 C24 3.5778 no . 4_465
H95 C49 3.2701 no . 3_566
H95 C50 3.1318 no . 3_566
H95 C51 3.4924 no . 3_566
H95 H23 2.9861 no . 4_465
H95 H24 3.2580 no . 4_465
H95 H41 2.7984 no . 3_566
H95 H49 3.5380 no . 3_566
H95 H50 3.3259 no . 3_566
H95 H58C 2.9263 no . 3_566
H95 H69 3.4849 no . 3_666
H96 C17 3.2307 no . 4_465
H96 C18 2.8066 no . 4_465
H96 C24 3.5473 no . 4_465
H96 H8 2.8505 no . 4_465
H96 H17 3.0834 no . 4_465
H96 H18 2.3022 no . 4_465
H96 H24 3.1876 no . 4_465

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
"(N,N'-bis(2,6--bis(diphenylmethyl)-4-methylphenyl)imidazol-2-ylidene)(tricyclohexylphosphine) palladium"
_chemical_name_common            Pd(IPr*)(PCy3)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene isopropanol'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1021493'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;


_chemical_formula_sum            'C54 H76 N4 Pd'
_chemical_formula_moiety         'C54 H76 N4 Pd'
_chemical_formula_weight         887.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.889(3)
_cell_length_b                   27.082(7)
_cell_length_c                   14.073(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.483(4)
_cell_angle_gamma                90.0000
_cell_volume                     4908(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13447
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896.00
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.996

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            49069
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_theta_max         25.38
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8983
_reflns_number_gt                8617
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2360
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8983
_refine_ls_number_parameters     532
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0688P)²+42.8247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.22115(3) 0.124476(16) 0.24813(3) 0.01890(15) Uani 1.0 4 d . . .
N2 N 0.1149(4) 0.04775(18) 0.1160(4) 0.0211(11) Uani 1.0 4 d . . .
N5 N 0.2772(4) 0.05586(18) 0.0863(4) 0.0207(11) Uani 1.0 4 d . . .
N32 N 0.3237(4) 0.18044(18) 0.4134(4) 0.0227(11) Uani 1.0 4 d . . .
N35 N 0.1838(4) 0.21764(19) 0.3651(4) 0.0252(12) Uani 1.0 4 d . . .
C1 C 0.2036(5) 0.0725(2) 0.1447(4) 0.0196(12) Uani 1.0 4 d . . .
C3 C 0.1263(5) 0.0141(3) 0.0350(5) 0.0256(14) Uani 1.0 4 d . . .
C4 C 0.2395(5) 0.0197(3) 0.0140(5) 0.0241(13) Uani 1.0 4 d . . .
C6 C 0.0155(5) 0.0505(3) 0.1578(5) 0.0214(13) Uani 1.0 4 d . . .
C7 C -0.0579(5) 0.0853(3) 0.1234(5) 0.0254(14) Uani 1.0 4 d . . .
C8 C -0.1552(5) 0.0849(3) 0.1629(5) 0.0296(15) Uani 1.0 4 d . . .
C9 C -0.1794(5) 0.0501(3) 0.2306(5) 0.0354(17) Uani 1.0 4 d . . .
C10 C -0.1086(5) 0.0153(3) 0.2601(6) 0.0333(16) Uani 1.0 4 d . . .
C11 C -0.0095(5) 0.0140(3) 0.2254(5) 0.0280(14) Uani 1.0 4 d . . .
C12 C -0.0308(5) 0.1215(3) 0.0463(5) 0.0287(14) Uani 1.0 4 d . . .
C13 C -0.1226(6) 0.1335(3) -0.0225(6) 0.0355(17) Uani 1.0 4 d . . .
C14 C 0.0130(6) 0.1692(3) 0.0895(6) 0.0374(17) Uani 1.0 4 d . . .
C15 C 0.0708(6) -0.0244(3) 0.2597(5) 0.0351(16) Uani 1.0 4 d . . .
C16 C 0.0257(8) -0.0763(3) 0.2544(7) 0.054(3) Uani 1.0 4 d . . .
C17 C 0.1135(8) -0.0114(4) 0.3591(7) 0.059(3) Uani 1.0 4 d . . .
C18 C 0.3789(5) 0.0760(3) 0.0746(5) 0.0233(13) Uani 1.0 4 d . . .
C19 C 0.4653(5) 0.0499(3) 0.1108(5) 0.0230(13) Uani 1.0 4 d . . .
C20 C 0.5628(5) 0.0662(3) 0.0870(5) 0.0272(14) Uani 1.0 4 d . . .
C21 C 0.5741(5) 0.1060(3) 0.0258(5) 0.0300(15) Uani 1.0 4 d . . .
C22 C 0.4882(5) 0.1315(3) -0.0083(5) 0.0290(14) Uani 1.0 4 d . . .
C23 C 0.3881(5) 0.1168(3) 0.0150(5) 0.0226(13) Uani 1.0 4 d . . .
C24 C 0.4513(5) 0.0068(3) 0.1787(5) 0.0242(13) Uani 1.0 4 d . . .
C25 C 0.5411(6) -0.0299(3) 0.1803(5) 0.0316(15) Uani 1.0 4 d . . .
C26 C 0.4330(6) 0.0255(3) 0.2782(5) 0.0391(18) Uani 1.0 4 d . . .
C27 C 0.2938(5) 0.1452(3) -0.0256(5) 0.0272(14) Uani 1.0 4 d . . .
C28 C 0.2798(6) 0.1387(3) -0.1328(5) 0.0361(17) Uani 1.0 4 d . . .
C29 C 0.3021(7) 0.1994(3) 0.0019(6) 0.0418(19) Uani 1.0 4 d . . .
C31 C 0.2421(5) 0.1771(3) 0.3484(4) 0.0199(12) Uani 1.0 4 d . . .
C33 C 0.3275(5) 0.2270(3) 0.4668(5) 0.0304(15) Uani 1.0 4 d . . .
C34 C 0.2173(5) 0.2453(3) 0.4506(5) 0.0311(15) Uani 1.0 4 d . . .
C36 C 0.4140(5) 0.1493(3) 0.4204(5) 0.0224(13) Uani 1.0 4 d . . .
C37 C 0.4117(5) 0.1070(3) 0.4787(5) 0.0256(14) Uani 1.0 4 d . . .
C38 C 0.5056(6) 0.0822(3) 0.4961(5) 0.0313(15) Uani 1.0 4 d . . .
C39 C 0.5964(6) 0.0972(3) 0.4551(6) 0.0350(16) Uani 1.0 4 d . . .
C40 C 0.5948(5) 0.1369(3) 0.3938(5) 0.0313(15) Uani 1.0 4 d . . .
C41 C 0.5038(5) 0.1638(3) 0.3747(5) 0.0275(14) Uani 1.0 4 d . . .
C42 C 0.3105(6) 0.0895(3) 0.5181(5) 0.0304(15) Uani 1.0 4 d . . .
C43 C 0.3090(6) 0.0338(3) 0.5362(6) 0.0378(17) Uani 1.0 4 d . . .
C44 C 0.2846(7) 0.1167(3) 0.6092(6) 0.047(2) Uani 1.0 4 d . . .
C45 C 0.5030(6) 0.2061(3) 0.3040(5) 0.0312(15) Uani 1.0 4 d . . .
C46 C 0.5285(8) 0.1868(3) 0.2049(6) 0.047(2) Uani 1.0 4 d . . .
C47 C 0.5763(6) 0.2479(3) 0.3336(6) 0.0418(18) Uani 1.0 4 d . . .
C48 C 0.0796(5) 0.2261(3) 0.3263(5) 0.0255(14) Uani 1.0 4 d . . .
C49 C 0.0634(5) 0.2652(3) 0.2626(5) 0.0270(14) Uani 1.0 4 d . . .
C50 C -0.0391(5) 0.2754(3) 0.2306(5) 0.0311(15) Uani 1.0 4 d . . .
C51 C -0.1211(6) 0.2477(3) 0.2602(5) 0.0322(16) Uani 1.0 4 d . . .
C52 C -0.1034(5) 0.2097(3) 0.3255(5) 0.0324(16) Uani 1.0 4 d . . .
C53 C -0.0032(5) 0.1991(3) 0.3616(5) 0.0282(15) Uani 1.0 4 d . . .
C54 C 0.1526(6) 0.2961(3) 0.2263(6) 0.0361(17) Uani 1.0 4 d . . .
C55 C 0.1510(8) 0.2958(4) 0.1166(6) 0.056(3) Uani 1.0 4 d . . .
C56 C 0.1472(8) 0.3496(3) 0.2595(7) 0.055(3) Uani 1.0 4 d . . .
C57 C 0.0127(6) 0.1609(3) 0.4401(5) 0.0300(15) Uani 1.0 4 d . . .
C58 C -0.0232(8) 0.1097(3) 0.4066(7) 0.051(2) Uani 1.0 4 d . . .
C59 C -0.0409(8) 0.1761(4) 0.5302(6) 0.053(3) Uani 1.0 4 d . . .
H3A H 0.0809 0.0242 -0.0201 0.0308 Uiso 1.0 4 calc R . .
H3B H 0.1099 -0.0203 0.0525 0.0308 Uiso 1.0 4 calc R . .
H4A H 0.2768 -0.0121 0.0213 0.0289 Uiso 1.0 4 calc R . .
H4B H 0.2479 0.0324 -0.0512 0.0289 Uiso 1.0 4 calc R . .
H8 H -0.2055 0.1089 0.1432 0.0355 Uiso 1.0 4 calc R . .
H9 H -0.2461 0.0505 0.2569 0.0425 Uiso 1.0 4 calc R . .
H10 H -0.1276 -0.0087 0.3054 0.0400 Uiso 1.0 4 calc R . .
H12 H 0.0247 0.1061 0.0085 0.0344 Uiso 1.0 4 calc R . .
H13A H -0.1785 0.1485 0.0127 0.0426 Uiso 1.0 4 calc R . .
H13B H -0.1480 0.1031 -0.0532 0.0426 Uiso 1.0 4 calc R . .
H13C H -0.1002 0.1567 -0.0711 0.0426 Uiso 1.0 4 calc R . .
H14A H 0.0753 0.1618 0.1293 0.0448 Uiso 1.0 4 calc R . .
H14B H -0.0392 0.1846 0.1286 0.0448 Uiso 1.0 4 calc R . .
H14C H 0.0309 0.1919 0.0385 0.0448 Uiso 1.0 4 calc R . .
H15 H 0.1299 -0.0230 0.2159 0.0421 Uiso 1.0 4 calc R . .
H16A H 0.0036 -0.0838 0.1885 0.0644 Uiso 1.0 4 calc R . .
H16B H -0.0342 -0.0783 0.2948 0.0644 Uiso 1.0 4 calc R . .
H16C H 0.0786 -0.1001 0.2765 0.0644 Uiso 1.0 4 calc R . .
H17A H 0.0567 -0.0112 0.4032 0.0709 Uiso 1.0 4 calc R . .
H17B H 0.1458 0.0214 0.3582 0.0709 Uiso 1.0 4 calc R . .
H17C H 0.1655 -0.0360 0.3799 0.0709 Uiso 1.0 4 calc R . .
H20 H 0.6229 0.0500 0.1130 0.0326 Uiso 1.0 4 calc R . .
H21 H 0.6413 0.1155 0.0075 0.0360 Uiso 1.0 4 calc R . .
H22 H 0.4967 0.1595 -0.0480 0.0348 Uiso 1.0 4 calc R . .
H24 H 0.3874 -0.0114 0.1562 0.0290 Uiso 1.0 4 calc R . .
H25A H 0.5251 -0.0578 0.2213 0.0380 Uiso 1.0 4 calc R . .
H25B H 0.6046 -0.0135 0.2050 0.0380 Uiso 1.0 4 calc R . .
H25C H 0.5514 -0.0418 0.1156 0.0380 Uiso 1.0 4 calc R . .
H26A H 0.3707 0.0463 0.2768 0.0469 Uiso 1.0 4 calc R . .
H26B H 0.4931 0.0448 0.3014 0.0469 Uiso 1.0 4 calc R . .
H26C H 0.4232 -0.0027 0.3207 0.0469 Uiso 1.0 4 calc R . .
H27 H 0.2308 0.1314 0.0038 0.0326 Uiso 1.0 4 calc R . .
H28A H 0.3400 0.1525 -0.1637 0.0433 Uiso 1.0 4 calc R . .
H28B H 0.2168 0.1560 -0.1558 0.0433 Uiso 1.0 4 calc R . .
H28C H 0.2734 0.1035 -0.1479 0.0433 Uiso 1.0 4 calc R . .
H29A H 0.2392 0.2168 -0.0208 0.0502 Uiso 1.0 4 calc R . .
H29B H 0.3627 0.2140 -0.0270 0.0502 Uiso 1.0 4 calc R . .
H29C H 0.3098 0.2022 0.0713 0.0502 Uiso 1.0 4 calc R . .
H33A H 0.3782 0.2503 0.4408 0.0365 Uiso 1.0 4 calc R . .
H33B H 0.3448 0.2214 0.5351 0.0365 Uiso 1.0 4 calc R . .
H34A H 0.1742 0.2372 0.5051 0.0373 Uiso 1.0 4 calc R . .
H34B H 0.2153 0.2814 0.4393 0.0373 Uiso 1.0 4 calc R . .
H38 H 0.5075 0.0544 0.5373 0.0376 Uiso 1.0 4 calc R . .
H39 H 0.6595 0.0801 0.4693 0.0420 Uiso 1.0 4 calc R . .
H40 H 0.6567 0.1461 0.3640 0.0376 Uiso 1.0 4 calc R . .
H42 H 0.2540 0.0970 0.4693 0.0364 Uiso 1.0 4 calc R . .
H43A H 0.3649 0.0251 0.5826 0.0453 Uiso 1.0 4 calc R . .
H43B H 0.3192 0.0162 0.4764 0.0453 Uiso 1.0 4 calc R . .
H43C H 0.2419 0.0244 0.5610 0.0453 Uiso 1.0 4 calc R . .
H44A H 0.2791 0.1522 0.5963 0.0558 Uiso 1.0 4 calc R . .
H44B H 0.3396 0.1109 0.6581 0.0558 Uiso 1.0 4 calc R . .
H44C H 0.2183 0.1046 0.6316 0.0558 Uiso 1.0 4 calc R . .
H45 H 0.4310 0.2199 0.2995 0.0375 Uiso 1.0 4 calc R . .
H46A H 0.4772 0.1619 0.1844 0.0567 Uiso 1.0 4 calc R . .
H46B H 0.5980 0.1720 0.2077 0.0567 Uiso 1.0 4 calc R . .
H46C H 0.5266 0.2143 0.1595 0.0567 Uiso 1.0 4 calc R . .
H47A H 0.6477 0.2354 0.3390 0.0502 Uiso 1.0 4 calc R . .
H47B H 0.5568 0.2611 0.3952 0.0502 Uiso 1.0 4 calc R . .
H47C H 0.5717 0.2742 0.2857 0.0502 Uiso 1.0 4 calc R . .
H50 H -0.0521 0.3020 0.1876 0.0373 Uiso 1.0 4 calc R . .
H51 H -0.1896 0.2545 0.2362 0.0386 Uiso 1.0 4 calc R . .
H52 H -0.1603 0.1906 0.3458 0.0389 Uiso 1.0 4 calc R . .
H54 H 0.2197 0.2815 0.2510 0.0433 Uiso 1.0 4 calc R . .
H55A H 0.0853 0.3099 0.0914 0.0673 Uiso 1.0 4 calc R . .
H55B H 0.1575 0.2618 0.0939 0.0673 Uiso 1.0 4 calc R . .
H55C H 0.2090 0.3155 0.0947 0.0673 Uiso 1.0 4 calc R . .
H56A H 0.1495 0.3506 0.3291 0.0661 Uiso 1.0 4 calc R . .
H56B H 0.0824 0.3646 0.2346 0.0661 Uiso 1.0 4 calc R . .
H56C H 0.2064 0.3680 0.2360 0.0661 Uiso 1.0 4 calc R . .
H57 H 0.0889 0.1589 0.4562 0.0360 Uiso 1.0 4 calc R . .
H58A H 0.0161 0.0997 0.3517 0.0608 Uiso 1.0 4 calc R . .
H58B H -0.0974 0.1107 0.3884 0.0608 Uiso 1.0 4 calc R . .
H58C H -0.0112 0.0858 0.4583 0.0608 Uiso 1.0 4 calc R . .
H59A H -0.1157 0.1795 0.5161 0.0641 Uiso 1.0 4 calc R . .
H59B H -0.0127 0.2078 0.5530 0.0641 Uiso 1.0 4 calc R . .
H59C H -0.0287 0.1509 0.5794 0.0641 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 C1 2.030(6) yes . .
Pd1 C31 2.015(6) yes . .
N2 C1 1.371(8) yes . .
N2 C3 1.470(9) yes . .
N2 C6 1.435(8) yes . .
N5 C1 1.359(8) yes . .
N5 C4 1.479(8) yes . .
N5 C18 1.434(8) yes . .
N32 C31 1.366(8) yes . .
N32 C33 1.467(9) yes . .
N32 C36 1.438(8) yes . .
N35 C31 1.357(8) yes . .
N35 C34 1.467(9) yes . .
N35 C48 1.445(8) yes . .
C3 C4 1.509(9) yes . .
C6 C7 1.406(9) yes . .
C6 C11 1.419(9) yes . .
C7 C8 1.394(9) yes . .
C7 C12 1.515(10) yes . .
C8 C9 1.386(10) yes . .
C9 C10 1.364(10) yes . .
C10 C11 1.388(10) yes . .
C11 C15 1.530(10) yes . .
C12 C13 1.531(10) yes . .
C12 C14 1.525(10) yes . .
C15 C16 1.522(11) yes . .
C15 C17 1.522(12) yes . .
C18 C19 1.396(9) yes . .
C18 C23 1.396(9) yes . .
C19 C20 1.387(9) yes . .
C19 C24 1.524(9) yes . .
C20 C21 1.390(10) yes . .
C21 C22 1.374(10) yes . .
C22 C23 1.404(9) yes . .
C23 C27 1.528(9) yes . .
C24 C25 1.524(9) yes . .
C24 C26 1.517(10) yes . .
C27 C28 1.521(10) yes . .
C27 C29 1.520(10) yes . .
C33 C34 1.511(10) yes . .
C36 C37 1.411(9) yes . .
C36 C41 1.405(9) yes . .
C37 C38 1.396(10) yes . .
C37 C42 1.514(10) yes . .
C38 C39 1.387(10) yes . .
C39 C40 1.379(10) yes . .
C40 C41 1.397(9) yes . .
C41 C45 1.517(10) yes . .
C42 C43 1.532(10) yes . .
C42 C44 1.528(11) yes . .
C45 C46 1.538(11) yes . .
C45 C47 1.521(11) yes . .
C48 C49 1.398(9) yes . .
C48 C53 1.402(9) yes . .
C49 C50 1.405(9) yes . .
C49 C54 1.528(10) yes . .
C50 C51 1.375(10) yes . .
C51 C52 1.393(10) yes . .
C52 C53 1.397(9) yes . .
C53 C57 1.521(10) yes . .
C54 C55 1.543(12) yes . .
C54 C56 1.524(12) yes . .
C57 C58 1.532(11) yes . .
C57 C59 1.527(11) yes . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15 1.000 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42 1.000 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45 1.000 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 1.000 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57 1.000 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Pd1 C31 178.1(3) yes . . .
C1 N2 C3 114.9(5) yes . . .
C1 N2 C6 127.0(5) yes . . .
C3 N2 C6 118.1(5) yes . . .
C1 N5 C4 114.8(5) yes . . .
C1 N5 C18 127.4(5) yes . . .
C4 N5 C18 116.5(5) yes . . .
C31 N32 C33 114.0(5) yes . . .
C31 N32 C36 127.2(5) yes . . .
C33 N32 C36 117.4(5) yes . . .
C31 N35 C34 114.1(5) yes . . .
C31 N35 C48 125.1(5) yes . . .
C34 N35 C48 117.7(5) yes . . .
Pd1 C1 N2 128.0(5) yes . . .
Pd1 C1 N5 127.2(4) yes . . .
N2 C1 N5 104.7(5) yes . . .
N2 C3 C4 102.7(5) yes . . .
N5 C4 C3 102.9(5) yes . . .
N2 C6 C7 119.6(6) yes . . .
N2 C6 C11 118.1(6) yes . . .
C7 C6 C11 121.9(6) yes . . .
C6 C7 C8 117.5(6) yes . . .
C6 C7 C12 120.5(6) yes . . .
C8 C7 C12 122.0(6) yes . . .
C7 C8 C9 120.8(6) yes . . .
C8 C9 C10 120.7(7) yes . . .
C9 C10 C11 121.7(7) yes . . .
C6 C11 C10 117.2(6) yes . . .
C6 C11 C15 121.0(6) yes . . .
C10 C11 C15 121.8(6) yes . . .
C7 C12 C13 113.2(6) yes . . .
C7 C12 C14 110.8(6) yes . . .
C13 C12 C14 109.5(6) yes . . .
C11 C15 C16 111.1(7) yes . . .
C11 C15 C17 110.2(7) yes . . .
C16 C15 C17 112.3(7) yes . . .
N5 C18 C19 119.0(6) yes . . .
N5 C18 C23 118.1(5) yes . . .
C19 C18 C23 122.2(6) yes . . .
C18 C19 C20 117.9(6) yes . . .
C18 C19 C24 120.1(6) yes . . .
C20 C19 C24 121.9(6) yes . . .
C19 C20 C21 121.1(6) yes . . .
C20 C21 C22 120.1(6) yes . . .
C21 C22 C23 120.7(6) yes . . .
C18 C23 C22 117.9(6) yes . . .
C18 C23 C27 122.5(6) yes . . .
C22 C23 C27 119.6(6) yes . . .
C19 C24 C25 113.5(6) yes . . .
C19 C24 C26 110.5(6) yes . . .
C25 C24 C26 110.6(6) yes . . .
C23 C27 C28 111.8(6) yes . . .
C23 C27 C29 110.2(6) yes . . .
C28 C27 C29 111.6(6) yes . . .
Pd1 C31 N32 126.2(5) yes . . .
Pd1 C31 N35 129.4(4) yes . . .
N32 C31 N35 104.3(5) yes . . .
N32 C33 C34 101.2(5) yes . . .
N35 C34 C33 101.4(6) yes . . .
N32 C36 C37 118.7(6) yes . . .
N32 C36 C41 119.0(6) yes . . .
C37 C36 C41 122.2(6) yes . . .
C36 C37 C38 116.9(6) yes . . .
C36 C37 C42 120.4(6) yes . . .
C38 C37 C42 122.7(6) yes . . .
C37 C38 C39 121.9(7) yes . . .
C38 C39 C40 119.9(7) yes . . .
C39 C40 C41 121.1(7) yes . . .
C36 C41 C40 117.9(6) yes . . .
C36 C41 C45 121.9(6) yes . . .
C40 C41 C45 120.1(6) yes . . .
C37 C42 C43 112.7(6) yes . . .
C37 C42 C44 112.4(6) yes . . .
C43 C42 C44 109.3(6) yes . . .
C41 C45 C46 110.1(6) yes . . .
C41 C45 C47 113.3(6) yes . . .
C46 C45 C47 110.3(7) yes . . .
N35 C48 C49 118.2(6) yes . . .
N35 C48 C53 119.5(6) yes . . .
C49 C48 C53 121.8(6) yes . . .
C48 C49 C50 117.9(6) yes . . .
C48 C49 C54 122.4(6) yes . . .
C50 C49 C54 119.7(6) yes . . .
C49 C50 C51 121.3(7) yes . . .
C50 C51 C52 119.9(6) yes . . .
C51 C52 C53 120.9(7) yes . . .
C48 C53 C52 118.1(6) yes . . .
C48 C53 C57 122.1(6) yes . . .
C52 C53 C57 119.8(6) yes . . .
C49 C54 C55 110.7(6) yes . . .
C49 C54 C56 111.9(7) yes . . .
C55 C54 C56 108.2(7) yes . . .
C53 C57 C58 111.3(6) yes . . .
C53 C57 C59 111.6(6) yes . . .
C58 C57 C59 111.0(7) yes . . .
N2 C3 H3A 111.230 no . . .
N2 C3 H3B 111.220 no . . .
C4 C3 H3A 111.227 no . . .
C4 C3 H3B 111.220 no . . .
H3A C3 H3B 109.137 no . . .
N5 C4 H4A 111.195 no . . .
N5 C4 H4B 111.196 no . . .
C3 C4 H4A 111.200 no . . .
C3 C4 H4B 111.191 no . . .
H4A C4 H4B 109.116 no . . .
C7 C8 H8 119.581 no . . .
C9 C8 H8 119.594 no . . .
C8 C9 H9 119.633 no . . .
C10 C9 H9 119.633 no . . .
C9 C10 H10 119.167 no . . .
C11 C10 H10 119.163 no . . .
C7 C12 H12 107.684 no . . .
C13 C12 H12 107.687 no . . .
C14 C12 H12 107.675 no . . .
C12 C13 H13A 109.471 no . . .
C12 C13 H13B 109.473 no . . .
C12 C13 H13C 109.466 no . . .
H13A C13 H13B 109.471 no . . .
H13A C13 H13C 109.471 no . . .
H13B C13 H13C 109.476 no . . .
C12 C14 H14A 109.485 no . . .
C12 C14 H14B 109.476 no . . .
C12 C14 H14C 109.478 no . . .
H14A C14 H14B 109.469 no . . .
H14A C14 H14C 109.464 no . . .
H14B C14 H14C 109.454 no . . .
C11 C15 H15 107.671 no . . .
C16 C15 H15 107.648 no . . .
C17 C15 H15 107.666 no . . .
C15 C16 H16A 109.484 no . . .
C15 C16 H16B 109.475 no . . .
C15 C16 H16C 109.469 no . . .
H16A C16 H16B 109.469 no . . .
H16A C16 H16C 109.463 no . . .
H16B C16 H16C 109.467 no . . .
C15 C17 H17A 109.479 no . . .
C15 C17 H17B 109.464 no . . .
C15 C17 H17C 109.469 no . . .
H17A C17 H17B 109.468 no . . .
H17A C17 H17C 109.476 no . . .
H17B C17 H17C 109.472 no . . .
C19 C20 H20 119.443 no . . .
C21 C20 H20 119.436 no . . .
C20 C21 H21 119.961 no . . .
C22 C21 H21 119.954 no . . .
C21 C22 H22 119.638 no . . .
C23 C22 H22 119.629 no . . .
C19 C24 H24 107.321 no . . .
C25 C24 H24 107.323 no . . .
C26 C24 H24 107.315 no . . .
C24 C25 H25A 109.472 no . . .
C24 C25 H25B 109.464 no . . .
C24 C25 H25C 109.469 no . . .
H25A C25 H25B 109.473 no . . .
H25A C25 H25C 109.472 no . . .
H25B C25 H25C 109.477 no . . .
C24 C26 H26A 109.480 no . . .
C24 C26 H26B 109.470 no . . .
C24 C26 H26C 109.473 no . . .
H26A C26 H26B 109.470 no . . .
H26A C26 H26C 109.467 no . . .
H26B C26 H26C 109.467 no . . .
C23 C27 H27 107.711 no . . .
C28 C27 H27 107.711 no . . .
C29 C27 H27 107.688 no . . .
C27 C28 H28A 109.471 no . . .
C27 C28 H28B 109.483 no . . .
C27 C28 H28C 109.461 no . . .
H28A C28 H28B 109.480 no . . .
H28A C28 H28C 109.465 no . . .
H28B C28 H28C 109.468 no . . .
C27 C29 H29A 109.479 no . . .
C27 C29 H29B 109.478 no . . .
C27 C29 H29C 109.481 no . . .
H29A C29 H29B 109.466 no . . .
H29A C29 H29C 109.459 no . . .
H29B C29 H29C 109.464 no . . .
N32 C33 H33A 111.525 no . . .
N32 C33 H33B 111.522 no . . .
C34 C33 H33A 111.531 no . . .
C34 C33 H33B 111.524 no . . .
H33A C33 H33B 109.350 no . . .
N35 C34 H34A 111.498 no . . .
N35 C34 H34B 111.497 no . . .
C33 C34 H34A 111.490 no . . .
C33 C34 H34B 111.489 no . . .
H34A C34 H34B 109.321 no . . .
C37 C38 H38 119.073 no . . .
C39 C38 H38 119.070 no . . .
C38 C39 H39 120.061 no . . .
C40 C39 H39 120.063 no . . .
C39 C40 H40 119.432 no . . .
C41 C40 H40 119.442 no . . .
C37 C42 H42 107.416 no . . .
C43 C42 H42 107.406 no . . .
C44 C42 H42 107.398 no . . .
C42 C43 H43A 109.461 no . . .
C42 C43 H43B 109.466 no . . .
C42 C43 H43C 109.467 no . . .
H43A C43 H43B 109.489 no . . .
H43A C43 H43C 109.469 no . . .
H43B C43 H43C 109.476 no . . .
C42 C44 H44A 109.476 no . . .
C42 C44 H44B 109.481 no . . .
C42 C44 H44C 109.488 no . . .
H44A C44 H44B 109.452 no . . .
H44A C44 H44C 109.456 no . . .
H44B C44 H44C 109.475 no . . .
C41 C45 H45 107.663 no . . .
C46 C45 H45 107.659 no . . .
C47 C45 H45 107.664 no . . .
C45 C46 H46A 109.469 no . . .
C45 C46 H46B 109.469 no . . .
C45 C46 H46C 109.467 no . . .
H46A C46 H46B 109.486 no . . .
H46A C46 H46C 109.469 no . . .
H46B C46 H46C 109.468 no . . .
C45 C47 H47A 109.468 no . . .
C45 C47 H47B 109.468 no . . .
C45 C47 H47C 109.472 no . . .
H47A C47 H47B 109.457 no . . .
H47A C47 H47C 109.475 no . . .
H47B C47 H47C 109.487 no . . .
C49 C50 H50 119.354 no . . .
C51 C50 H50 119.364 no . . .
C50 C51 H51 120.066 no . . .
C52 C51 H51 120.056 no . . .
C51 C52 H52 119.547 no . . .
C53 C52 H52 119.554 no . . .
C49 C54 H54 108.642 no . . .
C55 C54 H54 108.644 no . . .
C56 C54 H54 108.647 no . . .
C54 C55 H55A 109.472 no . . .
C54 C55 H55B 109.471 no . . .
C54 C55 H55C 109.472 no . . .
H55A C55 H55B 109.469 no . . .
H55A C55 H55C 109.473 no . . .
H55B C55 H55C 109.470 no . . .
C54 C56 H56A 109.478 no . . .
C54 C56 H56B 109.479 no . . .
C54 C56 H56C 109.482 no . . .
H56A C56 H56B 109.461 no . . .
H56A C56 H56C 109.466 no . . .
H56B C56 H56C 109.460 no . . .
C53 C57 H57 107.558 no . . .
C58 C57 H57 107.561 no . . .
C59 C57 H57 107.563 no . . .
C57 C58 H58A 109.477 no . . .
C57 C58 H58B 109.476 no . . .
C57 C58 H58C 109.474 no . . .
H58A C58 H58B 109.478 no . . .
H58A C58 H58C 109.461 no . . .
H58B C58 H58C 109.461 no . . .
C57 C59 H59A 109.472 no . . .
C57 C59 H59B 109.468 no . . .
C57 C59 H59C 109.478 no . . .
H59A C59 H59B 109.469 no . . .
H59A C59 H59C 109.468 no . . .
H59B C59 H59C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N2 C3 C4 0.8(6) no . . . .
C3 N2 C1 Pd1 176.8(5) no . . . .
C3 N2 C1 N5 -1.3(7) no . . . .
C1 N2 C6 C7 91.4(7) no . . . .
C1 N2 C6 C11 -95.8(7) no . . . .
C6 N2 C1 Pd1 -4.9(9) no . . . .
C6 N2 C1 N5 177.0(5) no . . . .
C3 N2 C6 C7 -90.3(7) no . . . .
C3 N2 C6 C11 82.6(7) no . . . .
C6 N2 C3 C4 -177.8(5) no . . . .
C1 N5 C4 C3 -0.9(6) no . . . .
C4 N5 C1 Pd1 -176.7(4) no . . . .
C4 N5 C1 N2 1.4(6) no . . . .
C1 N5 C18 C19 108.5(7) no . . . .
C1 N5 C18 C23 -81.3(7) no . . . .
C18 N5 C1 Pd1 -10.1(9) no . . . .
C18 N5 C1 N2 168.1(5) no . . . .
C4 N5 C18 C19 -85.1(7) no . . . .
C4 N5 C18 C23 85.2(7) no . . . .
C18 N5 C4 C3 -169.1(5) no . . . .
C31 N32 C33 C34 18.7(7) no . . . .
C33 N32 C31 Pd1 170.2(5) no . . . .
C33 N32 C31 N35 -7.4(7) no . . . .
C31 N32 C36 C37 -90.8(7) no . . . .
C31 N32 C36 C41 93.6(7) no . . . .
C36 N32 C31 Pd1 4.1(9) no . . . .
C36 N32 C31 N35 -173.5(5) no . . . .
C33 N32 C36 C37 103.5(6) no . . . .
C33 N32 C36 C41 -72.0(7) no . . . .
C36 N32 C33 C34 -173.7(5) no . . . .
C31 N35 C34 C33 19.3(7) no . . . .
C34 N35 C31 Pd1 174.3(5) no . . . .
C34 N35 C31 N32 -8.3(7) no . . . .
C31 N35 C48 C49 -114.5(7) no . . . .
C31 N35 C48 C53 73.1(8) no . . . .
C48 N35 C31 Pd1 14.5(9) no . . . .
C48 N35 C31 N32 -168.1(5) no . . . .
C34 N35 C48 C49 86.3(7) no . . . .
C34 N35 C48 C53 -86.1(7) no . . . .
C48 N35 C34 C33 -179.2(5) no . . . .
N2 C3 C4 N5 0.1(6) no . . . .
N2 C6 C7 C8 176.9(5) no . . . .
N2 C6 C7 C12 -3.2(9) no . . . .
N2 C6 C11 C10 -175.7(5) no . . . .
N2 C6 C11 C15 5.6(9) no . . . .
C7 C6 C11 C10 -3.0(9) no . . . .
C7 C6 C11 C15 178.2(5) no . . . .
C11 C6 C7 C8 4.3(9) no . . . .
C11 C6 C7 C12 -175.8(5) no . . . .
C6 C7 C8 C9 -2.7(9) no . . . .
C6 C7 C12 C13 145.2(6) no . . . .
C6 C7 C12 C14 -91.2(7) no . . . .
C8 C7 C12 C13 -34.9(9) no . . . .
C8 C7 C12 C14 88.6(7) no . . . .
C12 C7 C8 C9 177.4(6) no . . . .
C7 C8 C9 C10 -0.1(10) no . . . .
C8 C9 C10 C11 1.5(11) no . . . .
C9 C10 C11 C6 -0.0(10) no . . . .
C9 C10 C11 C15 178.8(6) no . . . .
C6 C11 C15 C16 -130.8(6) no . . . .
C6 C11 C15 C17 104.0(7) no . . . .
C10 C11 C15 C16 50.4(9) no . . . .
C10 C11 C15 C17 -74.7(8) no . . . .
N5 C18 C19 C20 170.9(5) no . . . .
N5 C18 C19 C24 -12.5(8) no . . . .
N5 C18 C23 C22 -170.1(5) no . . . .
N5 C18 C23 C27 9.5(9) no . . . .
C19 C18 C23 C22 -0.2(9) no . . . .
C19 C18 C23 C27 179.4(5) no . . . .
C23 C18 C19 C20 1.1(9) no . . . .
C23 C18 C19 C24 177.7(5) no . . . .
C18 C19 C20 C21 -2.8(9) no . . . .
C18 C19 C24 C25 156.6(5) no . . . .
C18 C19 C24 C26 -78.5(7) no . . . .
C20 C19 C24 C25 -26.9(8) no . . . .
C20 C19 C24 C26 98.0(7) no . . . .
C24 C19 C20 C21 -179.3(5) no . . . .
C19 C20 C21 C22 3.6(10) no . . . .
C20 C21 C22 C23 -2.6(10) no . . . .
C21 C22 C23 C18 0.9(9) no . . . .
C21 C22 C23 C27 -178.7(6) no . . . .
C18 C23 C27 C28 -112.2(6) no . . . .
C18 C23 C27 C29 123.1(6) no . . . .
C22 C23 C27 C28 67.4(7) no . . . .
C22 C23 C27 C29 -57.3(7) no . . . .
N32 C33 C34 N35 -20.7(6) no . . . .
N32 C36 C37 C38 -169.8(5) no . . . .
N32 C36 C37 C42 11.2(8) no . . . .
N32 C36 C41 C40 170.9(5) no . . . .
N32 C36 C41 C45 -11.3(9) no . . . .
C37 C36 C41 C40 -4.5(9) no . . . .
C37 C36 C41 C45 173.4(5) no . . . .
C41 C36 C37 C38 5.6(9) no . . . .
C41 C36 C37 C42 -173.5(5) no . . . .
C36 C37 C38 C39 -2.7(9) no . . . .
C36 C37 C42 C43 152.2(6) no . . . .
C36 C37 C42 C44 -83.8(7) no . . . .
C38 C37 C42 C43 -26.8(9) no . . . .
C38 C37 C42 C44 97.2(7) no . . . .
C42 C37 C38 C39 176.4(6) no . . . .
C37 C38 C39 C40 -1.2(10) no . . . .
C38 C39 C40 C41 2.5(11) no . . . .
C39 C40 C41 C36 0.3(10) no . . . .
C39 C40 C41 C45 -177.6(6) no . . . .
C36 C41 C45 C46 -116.1(7) no . . . .
C36 C41 C45 C47 119.9(7) no . . . .
C40 C41 C45 C46 61.6(8) no . . . .
C40 C41 C45 C47 -62.3(8) no . . . .
N35 C48 C49 C50 -175.4(5) no . . . .
N35 C48 C49 C54 5.6(9) no . . . .
N35 C48 C53 C52 177.2(5) no . . . .
N35 C48 C53 C57 0.1(9) no . . . .
C49 C48 C53 C52 5.1(10) no . . . .
C49 C48 C53 C57 -172.1(6) no . . . .
C53 C48 C49 C50 -3.2(10) no . . . .
C53 C48 C49 C54 177.8(6) no . . . .
C48 C49 C50 C51 -0.4(10) no . . . .
C48 C49 C54 C55 124.1(7) no . . . .
C48 C49 C54 C56 -115.1(7) no . . . .
C50 C49 C54 C55 -54.9(8) no . . . .
C50 C49 C54 C56 66.0(8) no . . . .
C54 C49 C50 C51 178.6(6) no . . . .
C49 C50 C51 C52 2.0(10) no . . . .
C50 C51 C52 C53 0.0(10) no . . . .
C51 C52 C53 C48 -3.5(10) no . . . .
C51 C52 C53 C57 173.8(6) no . . . .
C48 C53 C57 C58 -120.0(7) no . . . .
C48 C53 C57 C59 115.3(7) no . . . .
C52 C53 C57 C58 62.8(8) no . . . .
C52 C53 C57 C59 -61.8(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C6 3.516(6) no . .
Pd1 C18 3.500(7) no . .
Pd1 C36 3.462(6) no . .
Pd1 C48 3.504(7) no . .
N2 C12 2.884(8) no . .
N2 C14 3.555(9) no . .
N2 C15 2.885(9) no . .
N2 C18 3.559(8) no . .
N5 C6 3.564(8) no . .
N5 C24 2.870(8) no . .
N5 C26 3.395(9) no . .
N5 C27 2.900(9) no . .
N32 C42 2.878(9) no . .
N32 C44 3.308(10) no . .
N32 C45 2.916(9) no . .
N32 C48 3.548(8) no . .
N35 C36 3.555(8) no . .
N35 C54 2.902(9) no . .
N35 C57 2.922(9) no . .
C1 C7 3.389(9) no . .
C1 C11 3.408(9) no . .
C1 C12 3.527(9) no . .
C1 C15 3.560(10) no . .
C1 C19 3.481(9) no . .
C1 C23 3.285(9) no . .
C1 C27 3.348(9) no . .
C3 C7 3.339(9) no . .
C3 C11 3.262(10) no . .
C3 C12 3.551(9) no . .
C3 C15 3.433(10) no . .
C4 C19 3.263(9) no . .
C4 C23 3.252(9) no . .
C4 C24 3.521(9) no . .
C4 C27 3.519(9) no . .
C6 C9 2.755(9) no . .
C6 C14 3.354(10) no . .
C6 C17 3.482(11) no . .
C7 C10 2.798(10) no . .
C8 C11 2.802(10) no . .
C8 C13 2.968(11) no . .
C8 C14 3.341(10) no . .
C9 C58 3.515(11) no . .
C10 C16 3.027(11) no . .
C10 C17 3.211(12) no . .
C10 C58 3.435(11) no . .
C14 C50 3.575(11) no . .
C18 C21 2.760(9) no . .
C18 C26 3.223(10) no . .
C18 C28 3.566(10) no . .
C19 C22 2.797(9) no . .
C20 C23 2.789(9) no . .
C20 C25 2.934(10) no . .
C20 C26 3.413(10) no . .
C21 C46 3.409(11) no . .
C22 C28 3.150(10) no . .
C22 C29 3.030(11) no . .
C22 C46 3.373(11) no . .
C26 C38 3.521(10) no . .
C31 C37 3.376(9) no . .
C31 C41 3.397(9) no . .
C31 C42 3.453(9) no . .
C31 C45 3.535(9) no . .
C31 C49 3.495(9) no . .
C31 C53 3.231(9) no . .
C31 C57 3.306(9) no . .
C33 C37 3.429(10) no . .
C33 C41 3.166(10) no . .
C33 C45 3.337(10) no . .
C34 C49 3.283(9) no . .
C34 C53 3.302(9) no . .
C34 C54 3.511(10) no . .
C34 C57 3.488(10) no . .
C36 C39 2.767(9) no . .
C36 C44 3.317(11) no . .
C36 C46 3.577(11) no . .
C37 C40 2.811(10) no . .
C38 C41 2.792(10) no . .
C38 C43 2.930(11) no . .
C38 C44 3.452(11) no . .
C40 C46 3.070(11) no . .
C40 C47 3.129(11) no . .
C48 C51 2.773(9) no . .
C48 C56 3.592(11) no . .
C48 C59 3.587(11) no . .
C49 C52 2.798(10) no . .
C50 C53 2.795(10) no . .
C50 C55 3.037(12) no . .
C50 C56 3.144(12) no . .
C52 C58 3.099(11) no . .
C52 C59 3.094(11) no . .
C3 C3 3.447(9) no . 3_555
C3 C7 3.581(9) no . 3_555
C7 C3 3.581(9) no . 3_555
Pd1 H14A 2.6602 no . .
Pd1 H17B 3.3574 no . .
Pd1 H26A 2.8803 no . .
Pd1 H27 3.4508 no . .
Pd1 H29C 3.4899 no . .
Pd1 H42 3.2102 no . .
Pd1 H57 3.5756 no . .
Pd1 H58A 3.1455 no . .
N2 H4A 3.0001 no . .
N2 H4B 2.9989 no . .
N2 H12 2.4468 no . .
N2 H14A 3.1362 no . .
N2 H15 2.3802 no . .
N2 H17B 3.4881 no . .
N2 H27 3.1715 no . .
N5 H3A 3.0090 no . .
N5 H3B 3.0077 no . .
N5 H15 3.4350 no . .
N5 H24 2.4865 no . .
N5 H26A 2.9030 no . .
N5 H27 2.4151 no . .
N5 H28C 3.5381 no . .
N32 H34A 2.8202 no . .
N32 H34B 3.0983 no . .
N32 H42 2.5679 no . .
N32 H44A 2.7691 no . .
N32 H45 2.4110 no . .
N32 H57 3.1646 no . .
N35 H33A 2.8229 no . .
N35 H33B 3.1008 no . .
N35 H45 3.3562 no . .
N35 H54 2.4177 no . .
N35 H57 2.4089 no . .
C1 H3A 3.0459 no . .
C1 H3B 3.0546 no . .
C1 H4A 3.0505 no . .
C1 H4B 3.0398 no . .
C1 H12 3.0711 no . .
C1 H14A 2.9303 no . .
C1 H15 2.9477 no . .
C1 H17B 3.4203 no . .
C1 H24 3.2826 no . .
C1 H26A 2.8733 no . .
C1 H27 2.5794 no . .
C3 H12 2.8321 no . .
C3 H15 2.7357 no . .
C3 H27 3.4852 no . .
C4 H15 3.4296 no . .
C4 H24 2.8312 no . .
C4 H27 3.0309 no . .
C4 H28C 3.2585 no . .
C6 H3A 2.7693 no . .
C6 H3B 2.7403 no . .
C6 H8 3.2572 no . .
C6 H10 3.2590 no . .
C6 H12 2.5915 no . .
C6 H14A 3.1396 no . .
C6 H15 2.5891 no . .
C6 H17B 3.3142 no . .
C6 H58A 3.0362 no . .
C7 H3A 3.2142 no . .
C7 H9 3.2705 no . .
C7 H13A 2.7505 no . .
C7 H13B 2.7390 no . .
C7 H13C 3.3751 no . .
C7 H14A 2.6894 no . .
C7 H14B 2.7013 no . .
C7 H14C 3.3449 no . .
C7 H58A 3.3349 no . .
C8 H10 3.2427 no . .
C8 H12 3.2959 no . .
C8 H13A 2.7330 no . .
C8 H13B 3.0858 no . .
C8 H14B 3.1326 no . .
C8 H58A 3.4032 no . .
C8 H58B 3.3024 no . .
C9 H58A 3.2680 no . .
C9 H58B 2.9210 no . .
C10 H8 3.2423 no . .
C10 H15 3.3278 no . .
C10 H16A 3.2300 no . .
C10 H16B 2.7474 no . .
C10 H17A 2.9561 no . .
C10 H17B 3.5052 no . .
C10 H58A 3.0472 no . .
C10 H58B 3.1516 no . .
C10 H58C 3.5635 no . .
C11 H3B 3.0779 no . .
C11 H9 3.2549 no . .
C11 H16A 2.7061 no . .
C11 H16B 2.7089 no . .
C11 H16C 3.3594 no . .
C11 H17A 2.6963 no . .
C11 H17B 2.6850 no . .
C11 H17C 3.3494 no . .
C11 H58A 2.9324 no . .
C12 H3A 3.1640 no . .
C12 H8 2.7047 no . .
C12 H27 3.4594 no . .
C13 H8 2.6910 no . .
C13 H14A 3.3444 no . .
C13 H14B 2.7189 no . .
C13 H14C 2.6466 no . .
C14 H8 3.3692 no . .
C14 H13A 2.7094 no . .
C14 H13B 3.3439 no . .
C14 H13C 2.6582 no . .
C14 H27 3.2671 no . .
C14 H55B 3.1223 no . .
C15 H3B 2.9821 no . .
C15 H10 2.6979 no . .
C16 H3B 3.4374 no . .
C16 H10 2.8093 no . .
C16 H17A 2.7518 no . .
C16 H17B 3.3645 no . .
C16 H17C 2.6981 no . .
C17 H10 3.1664 no . .
C17 H16A 3.3645 no . .
C17 H16B 2.7523 no . .
C17 H16C 2.6976 no . .
C17 H43B 3.1528 no . .
C17 H43C 3.3688 no . .
C17 H58A 3.2594 no . .
C17 H58C 3.4138 no . .
C18 H4A 2.8106 no . .
C18 H4B 2.6680 no . .
C18 H20 3.2455 no . .
C18 H22 3.2599 no . .
C18 H24 2.6303 no . .
C18 H26A 2.9626 no . .
C18 H26B 3.5573 no . .
C18 H27 2.5938 no . .
C18 H28C 3.4418 no . .
C18 H29C 3.5335 no . .
C18 H46A 3.0388 no . .
C19 H4A 3.1693 no . .
C19 H4B 3.5666 no . .
C19 H21 3.2719 no . .
C19 H25A 3.3798 no . .
C19 H25B 2.7797 no . .
C19 H25C 2.7190 no . .
C19 H26A 2.6831 no . .
C19 H26B 2.6942 no . .
C19 H26C 3.3442 no . .
C19 H46A 3.2058 no . .
C20 H22 3.2509 no . .
C20 H24 3.2671 no . .
C20 H25B 2.7635 no . .
C20 H25C 2.9572 no . .
C20 H26B 3.2376 no . .
C20 H46A 3.1516 no . .
C20 H46B 3.3504 no . .
C21 H46A 3.0125 no . .
C21 H46B 3.1268 no . .
C21 H46C 3.5521 no . .
C22 H20 3.2470 no . .
C22 H27 3.3303 no . .
C22 H28A 2.8966 no . .
C22 H28C 3.4107 no . .
C22 H29B 2.7641 no . .
C22 H29C 3.2305 no . .
C22 H46A 2.8424 no . .
C22 H46B 3.4736 no . .
C22 H46C 3.2774 no . .
C23 H4B 3.0339 no . .
C23 H21 3.2710 no . .
C23 H28A 2.7389 no . .
C23 H28B 3.3641 no . .
C23 H28C 2.6971 no . .
C23 H29A 3.3451 no . .
C23 H29B 2.7151 no . .
C23 H29C 2.6594 no . .
C23 H46A 2.8737 no . .
C24 H4A 3.1297 no . .
C24 H20 2.7002 no . .
C25 H20 2.6023 no . .
C25 H26A 3.3434 no . .
C25 H26B 2.7333 no . .
C25 H26C 2.6483 no . .
C26 H20 3.5118 no . .
C26 H25A 2.6873 no . .
C26 H25B 2.6959 no . .
C26 H25C 3.3440 no . .
C26 H43B 3.2170 no . .
C27 H4B 3.1287 no . .
C27 H22 2.6762 no . .
C28 H4B 3.1327 no . .
C28 H22 3.0449 no . .
C28 H29A 2.7018 no . .
C28 H29B 2.7168 no . .
C28 H29C 3.3557 no . .
C29 H14C 3.5608 no . .
C29 H22 2.8474 no . .
C29 H28A 2.7169 no . .
C29 H28B 2.7023 no . .
C29 H28C 3.3552 no . .
C29 H46A 3.4950 no . .
C29 H46C 3.5916 no . .
C29 H55B 2.8658 no . .
C31 H33A 2.9155 no . .
C31 H33B 3.1296 no . .
C31 H34A 2.9058 no . .
C31 H34B 3.1252 no . .
C31 H42 2.7575 no . .
C31 H44A 3.5649 no . .
C31 H45 2.8080 no . .
C31 H54 3.1487 no . .
C31 H57 2.5892 no . .
C31 H58A 3.5916 no . .
C33 H44A 2.8125 no . .
C33 H45 2.7622 no . .
C33 H47B 3.2958 no . .
C33 H57 3.5820 no . .
C34 H44A 3.3235 no . .
C34 H54 2.9772 no . .
C34 H56A 3.4193 no . .
C34 H57 2.8679 no . .
C34 H59B 3.5028 no . .
C36 H26A 3.4757 no . .
C36 H26B 3.4633 no . .
C36 H33A 2.7908 no . .
C36 H33B 2.7089 no . .
C36 H38 3.2537 no . .
C36 H40 3.2611 no . .
C36 H42 2.6183 no . .
C36 H44A 3.0867 no . .
C36 H45 2.5745 no . .
C36 H46A 3.4713 no . .
C36 H47B 3.5686 no . .
C37 H26A 3.3042 no . .
C37 H26B 3.2218 no . .
C37 H33B 3.3223 no . .
C37 H39 3.2849 no . .
C37 H43A 2.7378 no . .
C37 H43B 2.7308 no . .
C37 H43C 3.3688 no . .
C37 H44A 2.7218 no . .
C37 H44B 2.7305 no . .
C37 H44C 3.3633 no . .
C38 H26B 2.9196 no . .
C38 H26C 3.5054 no . .
C38 H40 3.2484 no . .
C38 H42 3.2738 no . .
C38 H43A 2.7130 no . .
C38 H43B 2.9982 no . .
C38 H44B 3.2862 no . .
C39 H26B 2.8659 no . .
C40 H26B 3.0787 no . .
C40 H38 3.2452 no . .
C40 H45 3.3204 no . .
C40 H46A 3.3249 no . .
C40 H46B 2.7885 no . .
C40 H47A 2.8666 no . .
C40 H47B 3.3984 no . .
C41 H26B 3.3845 no . .
C41 H33A 3.0169 no . .
C41 H33B 3.4826 no . .
C41 H39 3.2726 no . .
C41 H46A 2.6867 no . .
C41 H46B 2.7010 no . .
C41 H46C 3.3473 no . .
C41 H47A 2.7435 no . .
C41 H47B 2.7330 no . .
C41 H47C 3.3703 no . .
C42 H17B 3.5455 no . .
C42 H38 2.7131 no . .
C42 H57 3.4972 no . .
C43 H17B 3.2186 no . .
C43 H17C 3.3874 no . .
C43 H26C 3.5672 no . .
C43 H38 2.6174 no . .
C43 H44A 3.3438 no . .
C43 H44B 2.7208 no . .
C43 H44C 2.6419 no . .
C44 H33B 3.1292 no . .
C44 H38 3.5181 no . .
C44 H43A 2.7207 no . .
C44 H43B 3.3428 no . .
C44 H43C 2.6428 no . .
C44 H57 3.4390 no . .
C45 H33A 2.8276 no . .
C45 H40 2.6697 no . .
C46 H29C 3.3466 no . .
C46 H40 2.9385 no . .
C46 H47A 2.7203 no . .
C46 H47B 3.3566 no . .
C46 H47C 2.6733 no . .
C47 H33A 3.0221 no . .
C47 H40 2.9691 no . .
C47 H46A 3.3524 no . .
C47 H46B 2.7361 no . .
C47 H46C 2.6661 no . .
C48 H14A 3.2726 no . .
C48 H14B 3.3135 no . .
C48 H34A 2.7643 no . .
C48 H34B 2.7545 no . .
C48 H50 3.2604 no . .
C48 H52 3.2604 no . .
C48 H54 2.6076 no . .
C48 H55B 3.5949 no . .
C48 H56A 3.4901 no . .
C48 H57 2.5779 no . .
C48 H58A 3.5415 no . .
C48 H59B 3.4888 no . .
C49 H14A 3.3793 no . .
C49 H14B 3.1392 no . .
C49 H34B 3.1285 no . .
C49 H51 3.2781 no . .
C49 H55A 2.7212 no . .
C49 H55B 2.7146 no . .
C49 H55C 3.3686 no . .
C49 H56A 2.7139 no . .
C49 H56B 2.7319 no . .
C49 H56C 3.3679 no . .
C50 H14B 2.8477 no . .
C50 H52 3.2490 no . .
C50 H54 3.3402 no . .
C50 H55A 2.7478 no . .
C50 H55B 3.2685 no . .
C50 H56A 3.4184 no . .
C50 H56B 2.8769 no . .
C51 H14B 2.7633 no . .
C52 H14B 3.0038 no . .
C52 H50 3.2503 no . .
C52 H57 3.3200 no . .
C52 H58A 3.3663 no . .
C52 H58B 2.8235 no . .
C52 H59A 2.8157 no . .
C52 H59B 3.3606 no . .
C53 H14B 3.3150 no . .
C53 H34A 3.1576 no . .
C53 H51 3.2815 no . .
C53 H58A 2.7086 no . .
C53 H58B 2.7192 no . .
C53 H58C 3.3605 no . .
C53 H59A 2.7185 no . .
C53 H59B 2.7123 no . .
C53 H59C 3.3605 no . .
C54 H34B 3.0967 no . .
C54 H50 2.6752 no . .
C55 H14C 3.3719 no . .
C55 H29A 3.1299 no . .
C55 H29C 3.3358 no . .
C55 H50 2.8465 no . .
C55 H56A 3.3403 no . .
C55 H56B 2.6716 no . .
C55 H56C 2.6557 no . .
C56 H34B 3.2241 no . .
C56 H50 3.0098 no . .
C56 H55A 2.6875 no . .
C56 H55B 3.3362 no . .
C56 H55C 2.6493 no . .
C57 H34A 3.0447 no . .
C57 H42 3.5670 no . .
C57 H52 2.6693 no . .
C58 H17A 3.4327 no . .
C58 H17B 3.3247 no . .
C58 H52 2.9214 no . .
C58 H59A 2.7442 no . .
C58 H59B 3.3626 no . .
C58 H59C 2.6797 no . .
C59 H34A 3.2609 no . .
C59 H52 2.9856 no . .
C59 H58A 3.3618 no . .
C59 H58B 2.7443 no . .
C59 H58C 2.6819 no . .
H3A H4A 2.7485 no . .
H3A H4B 2.2256 no . .
H3A H12 2.3750 no . .
H3A H15 3.5898 no . .
H3A H27 3.4963 no . .
H3B H4A 2.2257 no . .
H3B H4B 2.7491 no . .
H3B H15 2.3046 no . .
H3B H16A 2.9540 no . .
H4A H15 3.4099 no . .
H4A H24 2.3238 no . .
H4B H24 3.5645 no . .
H4B H27 2.8021 no . .
H4B H28C 2.3885 no . .
H8 H9 2.3253 no . .
H8 H12 3.5904 no . .
H8 H13A 2.1684 no . .
H8 H13B 2.8967 no . .
H8 H14B 2.9796 no . .
H9 H10 2.2972 no . .
H9 H58B 3.0735 no . .
H10 H16A 3.1536 no . .
H10 H16B 2.2463 no . .
H10 H17A 2.6936 no . .
H10 H58A 3.5153 no . .
H10 H58B 3.4528 no . .
H12 H13A 2.8628 no . .
H12 H13B 2.3555 no . .
H12 H13C 2.3584 no . .
H12 H14A 2.3421 no . .
H12 H14B 2.8582 no . .
H12 H14C 2.3608 no . .
H12 H27 2.7461 no . .
H13A H14B 2.5656 no . .
H13A H14C 2.9513 no . .
H13B H14C 3.5366 no . .
H13C H14A 3.5402 no . .
H13C H14B 2.9824 no . .
H13C H14C 2.4328 no . .
H14A H27 2.8481 no . .
H14A H29A 3.3955 no . .
H14A H29C 3.3485 no . .
H14A H55B 2.9583 no . .
H14B H50 3.2916 no . .
H14B H51 3.1451 no . .
H14B H52 3.4949 no . .
H14B H55B 3.3378 no . .
H14C H27 3.1086 no . .
H14C H29A 2.9243 no . .
H14C H55A 3.3480 no . .
H14C H55B 2.5961 no . .
H15 H16A 2.3359 no . .
H15 H16B 2.8552 no . .
H15 H16C 2.3600 no . .
H15 H17A 2.8550 no . .
H15 H17B 2.3359 no . .
H15 H17C 2.3593 no . .
H15 H24 3.4732 no . .
H16A H17C 3.5778 no . .
H16B H17A 2.6160 no . .
H16B H17C 3.0171 no . .
H16C H17A 3.0156 no . .
H16C H17B 3.5779 no . .
H16C H17C 2.4990 no . .
H17A H43B 3.5726 no . .
H17A H43C 3.3325 no . .
H17A H58A 3.1284 no . .
H17A H58C 2.8861 no . .
H17B H26A 3.2343 no . .
H17B H42 2.8983 no . .
H17B H43B 2.7327 no . .
H17B H43C 3.0638 no . .
H17B H58A 2.6995 no . .
H17B H58C 3.0612 no . .
H17C H26C 3.5754 no . .
H17C H43B 2.7454 no . .
H17C H43C 3.1498 no . .
H20 H21 2.3322 no . .
H20 H24 3.5370 no . .
H20 H25A 3.5506 no . .
H20 H25B 2.1722 no . .
H20 H25C 2.6516 no . .
H20 H26B 3.1989 no . .
H20 H46B 3.5821 no . .
H21 H22 2.3183 no . .
H21 H46A 3.5649 no . .
H21 H46B 3.2759 no . .
H22 H28A 2.5456 no . .
H22 H28C 3.4941 no . .
H22 H29B 2.3017 no . .
H22 H29C 3.2121 no . .
H22 H46A 3.2912 no . .
H22 H46C 3.2835 no . .
H24 H25A 2.3303 no . .
H24 H25B 2.8539 no . .
H24 H25C 2.3605 no . .
H24 H26A 2.3245 no . .
H24 H26B 2.8484 no . .
H24 H26C 2.3531 no . .
H25A H26A 3.5572 no . .
H25A H26B 3.0348 no . .
H25A H26C 2.4636 no . .
H25B H26B 2.5641 no . .
H25B H26C 2.9209 no . .
H25C H26C 3.5483 no . .
H26A H42 3.4413 no . .
H26A H43B 3.0264 no . .
H26B H38 3.3267 no . .
H26B H39 3.2642 no . .
H26B H40 3.5471 no . .
H26B H43B 3.4881 no . .
H26B H46A 3.5739 no . .
H26C H38 3.5461 no . .
H26C H43B 2.6678 no . .
H27 H28A 2.8552 no . .
H27 H28B 2.3424 no . .
H27 H28C 2.3533 no . .
H27 H29A 2.3411 no . .
H27 H29B 2.8541 no . .
H27 H29C 2.3520 no . .
H28A H29A 2.9991 no . .
H28A H29B 2.5527 no . .
H28B H29A 2.5208 no . .
H28B H29B 2.9995 no . .
H28B H29C 3.5894 no . .
H28C H29A 3.5888 no . .
H29A H55B 2.3115 no . .
H29A H55C 3.1623 no . .
H29B H46A 3.5546 no . .
H29B H46C 3.2968 no . .
H29B H55B 3.4570 no . .
H29C H45 3.5426 no . .
H29C H46A 2.8437 no . .
H29C H46C 3.0264 no . .
H29C H54 3.5496 no . .
H29C H55B 2.5702 no . .
H29C H55C 3.3537 no . .
H33A H34A 2.8394 no . .
H33A H34B 2.2618 no . .
H33A H45 2.2835 no . .
H33A H47B 2.4341 no . .
H33A H47C 3.4452 no . .
H33A H54 3.3987 no . .
H33B H34A 2.2616 no . .
H33B H34B 2.6549 no . .
H33B H44A 2.2426 no . .
H33B H44B 3.4592 no . .
H33B H45 3.5427 no . .
H34A H44A 2.9361 no . .
H34A H57 2.4712 no . .
H34A H59B 2.6527 no . .
H34B H54 2.6536 no . .
H34B H56A 2.5543 no . .
H38 H39 2.3245 no . .
H38 H42 3.5565 no . .
H38 H43A 2.1254 no . .
H38 H43B 2.7402 no . .
H38 H43C 3.5473 no . .
H38 H44B 3.1983 no . .
H39 H40 2.3218 no . .
H40 H46A 3.3786 no . .
H40 H46B 2.3998 no . .
H40 H47A 2.4451 no . .
H40 H47B 3.4044 no . .
H42 H43A 2.8602 no . .
H42 H43B 2.3450 no . .
H42 H43C 2.3612 no . .
H42 H44A 2.3419 no . .
H42 H44B 2.8579 no . .
H42 H44C 2.3586 no . .
H42 H57 2.7088 no . .
H42 H58A 3.4213 no . .
H42 H58C 3.4279 no . .
H43A H44B 2.5809 no . .
H43A H44C 2.9637 no . .
H43B H44C 3.5259 no . .
H43C H44A 3.5273 no . .
H43C H44B 2.9651 no . .
H43C H44C 2.4125 no . .
H44A H57 3.0829 no . .
H44C H57 3.2691 no . .
H44C H59C 3.4717 no . .
H45 H46A 2.3517 no . .
H45 H46B 2.8674 no . .
H45 H46C 2.3737 no . .
H45 H47A 2.8549 no . .
H45 H47B 2.3454 no . .
H45 H47C 2.3491 no . .
H45 H54 3.2408 no . .
H46A H47C 3.5519 no . .
H46B H47A 2.5825 no . .
H46B H47C 3.0015 no . .
H46C H47A 2.9667 no . .
H46C H47B 3.5567 no . .
H46C H47C 2.4568 no . .
H50 H51 2.3167 no . .
H50 H55A 2.2850 no . .
H50 H55B 3.2452 no . .
H50 H56A 3.4643 no . .
H50 H56B 2.4929 no . .
H51 H52 2.3369 no . .
H52 H58A 3.3505 no . .
H52 H58B 2.3801 no . .
H52 H59A 2.4597 no . .
H52 H59B 3.4434 no . .
H54 H55A 2.8805 no . .
H54 H55B 2.3796 no . .
H54 H55C 2.3831 no . .
H54 H56A 2.3708 no . .
H54 H56B 2.8663 no . .
H54 H56C 2.3577 no . .
H55A H56A 3.5850 no . .
H55A H56B 2.5025 no . .
H55A H56C 2.9624 no . .
H55B H56B 3.5744 no . .
H55B H56C 3.5441 no . .
H55C H56A 3.5485 no . .
H55C H56B 2.9291 no . .
H55C H56C 2.4445 no . .
H57 H58A 2.3460 no . .
H57 H58B 2.8619 no . .
H57 H58C 2.3652 no . .
H57 H59A 2.8582 no . .
H57 H59B 2.3407 no . .
H57 H59C 2.3613 no . .
H58A H59C 3.5619 no . .
H58B H59A 2.6062 no . .
H58B H59C 2.9981 no . .
H58C H59A 3.0010 no . .
H58C H59B 3.5639 no . .
H58C H59C 2.4697 no . .
N2 H3A 3.4190 no . 3_555
C3 H3A 2.8643 no . 3_555
C3 H3B 3.2385 no . 3_555
C3 H13B 3.1961 no . 3_555
C4 H13B 3.5793 no . 3_555
C4 H20 3.1897 no . 3_655
C4 H25C 3.3719 no . 3_655
C6 H3A 3.0296 no . 3_555
C6 H3B 3.4090 no . 3_555
C7 H3A 3.3086 no . 3_555
C7 H3B 3.0860 no . 3_555
C8 H3B 3.5703 no . 3_555
C8 H4A 3.5655 no . 3_555
C8 H20 3.0648 no . 1_455
C8 H21 3.4422 no . 1_455
C9 H4B 3.4582 no . 3_555
C9 H20 2.9773 no . 1_455
C9 H25B 3.2809 no . 1_455
C10 H3A 3.5741 no . 3_555
C10 H43C 3.2902 no . 3_556
C11 H3A 3.1669 no . 3_555
C12 H3B 3.2182 no . 3_555
C12 H16A 3.4905 no . 3_555
C13 H3B 3.1002 no . 3_555
C13 H16A 3.1523 no . 3_555
C13 H21 3.1274 no . 1_455
C13 H33A 3.1885 no . 4_454
C13 H34B 3.1414 no . 4_454
C13 H56A 3.5550 no . 4_454
C14 H33A 3.4404 no . 4_454
C14 H47B 3.3914 no . 4_454
C16 H13B 3.3792 no . 3_555
C16 H13C 3.5402 no . 3_555
C16 H59C 3.0908 no . 3_556
C17 H58C 3.5633 no . 3_556
C18 H25C 3.0072 no . 3_655
C19 H25C 3.1920 no . 3_655
C20 H4A 3.0023 no . 3_655
C20 H8 3.2663 no . 1_655
C20 H9 3.3838 no . 1_655
C20 H25C 3.2211 no . 3_655
C21 H4A 3.2706 no . 3_655
C21 H8 3.2242 no . 1_655
C21 H13A 3.4025 no . 1_655
C21 H25C 3.0530 no . 3_655
C21 H56A 3.1966 no . 4_554
C22 H25A 3.5996 no . 3_655
C22 H25C 2.8953 no . 3_655
C22 H56A 3.1940 no . 4_554
C23 H25C 2.8698 no . 3_655
C25 H4B 3.3361 no . 3_655
C25 H28C 3.1609 no . 3_655
C25 H43A 3.5022 no . 3_656
C25 H44B 3.4705 no . 3_656
C25 H56B 3.5085 no . 2_545
C26 H38 3.4410 no . 3_656
C26 H43A 3.4727 no . 3_656
C28 H25A 3.5982 no . 3_655
C28 H25C 3.4120 no . 3_655
C28 H44B 3.1653 no . 1_554
C28 H44C 3.4995 no . 1_554
C28 H51 3.4608 no . 4_554
C29 H47A 3.4563 no . 4_454
C29 H59A 3.4519 no . 4_554
C29 H59B 3.5188 no . 4_554
C33 H13A 3.4339 no . 4_555
C33 H13C 3.3353 no . 4_555
C33 H14C 3.5346 no . 4_555
C33 H50 3.5024 no . 4_555
C34 H13A 3.2758 no . 4_555
C34 H13C 3.5691 no . 4_555
C36 H55A 3.3810 no . 4_555
C37 H55A 3.5065 no . 4_555
C38 H26C 3.4534 no . 3_656
C38 H43A 3.5532 no . 3_656
C38 H43B 3.5036 no . 3_656
C38 H55A 3.3575 no . 4_555
C39 H43A 3.3940 no . 3_656
C39 H43B 3.3832 no . 3_656
C39 H55A 3.1722 no . 4_555
C39 H55C 3.3629 no . 4_555
C40 H52 3.5671 no . 1_655
C40 H55A 3.1400 no . 4_555
C40 H55C 3.3856 no . 4_555
C41 H55A 3.2609 no . 4_555
C43 H10 3.3694 no . 3_556
C43 H38 3.5467 no . 3_656
C43 H39 3.1109 no . 3_656
C44 H28A 3.3863 no . 1_556
C44 H28C 3.4459 no . 1_556
C44 H50 3.2086 no . 4_555
C46 H59B 3.5914 no . 4_554
C47 H14C 3.3862 no . 4_555
C47 H28B 3.1702 no . 4_555
C47 H29A 3.0239 no . 4_555
C47 H51 3.3719 no . 1_655
C49 H22 3.4933 no . 4_455
C50 H22 3.5930 no . 4_455
C50 H28A 2.9422 no . 4_455
C50 H33B 3.0750 no . 4_454
C50 H44A 3.5381 no . 4_454
C50 H44B 3.5812 no . 4_454
C51 H28A 2.9588 no . 4_455
C51 H28B 3.5747 no . 4_455
C51 H29B 3.1845 no . 4_455
C51 H33B 3.2878 no . 4_454
C51 H47A 3.2419 no . 1_455
C52 H29B 2.9754 no . 4_455
C52 H47A 3.2963 no . 1_455
C53 H29B 3.3495 no . 4_455
C55 H59A 3.4437 no . 4_554
C56 H22 3.4088 no . 4_455
C56 H25A 3.3689 no . 2_555
C59 H16C 3.4627 no . 3_556
C59 H29B 3.3100 no . 4_455
C59 H46C 3.5694 no . 4_455
C59 H55C 3.3936 no . 4_455
H3A N2 3.4190 no . 3_555
H3A C3 2.8643 no . 3_555
H3A C6 3.0296 no . 3_555
H3A C7 3.3086 no . 3_555
H3A C10 3.5741 no . 3_555
H3A C11 3.1669 no . 3_555
H3A H3A 2.5470 no . 3_555
H3A H3B 2.4835 no . 3_555
H3A H16A 3.0307 no . 3_555
H3B C3 3.2385 no . 3_555
H3B C6 3.4090 no . 3_555
H3B C7 3.0860 no . 3_555
H3B C8 3.5703 no . 3_555
H3B C12 3.2182 no . 3_555
H3B C13 3.1002 no . 3_555
H3B H3A 2.4835 no . 3_555
H3B H3B 3.3247 no . 3_555
H3B H12 3.0032 no . 3_555
H3B H13B 2.2947 no . 3_555
H4A C8 3.5655 no . 3_555
H4A C20 3.0023 no . 3_655
H4A C21 3.2706 no . 3_655
H4A H8 3.5897 no . 3_555
H4A H13B 3.0152 no . 3_555
H4A H20 2.5505 no . 3_655
H4A H21 3.0243 no . 3_655
H4A H25C 3.3338 no . 3_655
H4B C9 3.4582 no . 3_555
H4B C25 3.3361 no . 3_655
H4B H20 2.9390 no . 3_655
H4B H25B 2.9862 no . 3_655
H4B H25C 2.7898 no . 3_655
H8 C20 3.2663 no . 1_455
H8 C21 3.2242 no . 1_455
H8 H4A 3.5897 no . 3_555
H8 H20 2.7445 no . 1_455
H8 H21 2.6926 no . 1_455
H8 H46B 3.2181 no . 1_455
H9 C20 3.3838 no . 1_455
H9 H20 2.5793 no . 1_455
H9 H25B 2.6688 no . 1_455
H9 H26B 3.4494 no . 1_455
H9 H39 3.3715 no . 1_455
H9 H40 3.2724 no . 1_455
H9 H43A 3.4546 no . 3_556
H9 H43C 3.2666 no . 3_556
H10 C43 3.3694 no . 3_556
H10 H43A 3.5284 no . 3_556
H10 H43C 2.4753 no . 3_556
H10 H44C 2.9976 no . 3_556
H12 H3B 3.0032 no . 3_555
H12 H16A 2.8461 no . 3_555
H13A C21 3.4025 no . 1_455
H13A C33 3.4339 no . 4_454
H13A C34 3.2758 no . 4_454
H13A H21 2.4865 no . 1_455
H13A H33A 3.0215 no . 4_454
H13A H33B 3.5485 no . 4_454
H13A H34B 2.5343 no . 4_454
H13A H56A 3.3307 no . 4_454
H13B C3 3.1961 no . 3_555
H13B C4 3.5793 no . 3_555
H13B C16 3.3792 no . 3_555
H13B H3B 2.2947 no . 3_555
H13B H4A 3.0152 no . 3_555
H13B H15 3.1700 no . 3_555
H13B H16A 2.7700 no . 3_555
H13B H16C 3.3055 no . 3_555
H13B H21 2.9004 no . 1_455
H13B H34B 3.5907 no . 4_454
H13B H56A 3.2794 no . 4_454
H13B H56C 3.5294 no . 4_454
H13C C16 3.5402 no . 3_555
H13C C33 3.3353 no . 4_454
H13C C34 3.5691 no . 4_454
H13C H16A 2.8901 no . 3_555
H13C H16C 3.2940 no . 3_555
H13C H33A 2.5416 no . 4_454
H13C H34B 2.9200 no . 4_454
H13C H47B 3.0610 no . 4_454
H13C H47C 3.5866 no . 4_454
H13C H56A 3.4681 no . 4_454
H14B H33A 3.3137 no . 4_454
H14B H33B 3.2059 no . 4_454
H14C C33 3.5346 no . 4_454
H14C C47 3.3862 no . 4_454
H14C H33A 2.8252 no . 4_454
H14C H33B 3.3562 no . 4_454
H14C H47B 2.4214 no . 4_454
H15 H13B 3.1700 no . 3_555
H16A C12 3.4905 no . 3_555
H16A C13 3.1523 no . 3_555
H16A H3A 3.0307 no . 3_555
H16A H12 2.8461 no . 3_555
H16A H13B 2.7700 no . 3_555
H16A H13C 2.8901 no . 3_555
H16A H28B 3.4618 no . 3_555
H16B H44C 2.7244 no . 3_556
H16B H58C 3.5040 no . 3_556
H16B H59C 2.7442 no . 3_556
H16C C59 3.4627 no . 3_556
H16C H13B 3.3055 no . 3_555
H16C H13C 3.2940 no . 3_555
H16C H56C 2.9150 no . 2_545
H16C H59C 2.5565 no . 3_556
H17A H17A 3.2060 no . 3_556
H17A H58C 2.8848 no . 3_556
H17C H39 3.2564 no . 3_656
H17C H56C 3.5199 no . 2_545
H17C H58C 3.3692 no . 3_556
H20 C4 3.1897 no . 3_655
H20 C8 3.0648 no . 1_655
H20 C9 2.9773 no . 1_655
H20 H4A 2.5505 no . 3_655
H20 H4B 2.9390 no . 3_655
H20 H8 2.7445 no . 1_655
H20 H9 2.5793 no . 1_655
H21 C8 3.4422 no . 1_655
H21 C13 3.1274 no . 1_655
H21 H4A 3.0243 no . 3_655
H21 H8 2.6926 no . 1_655
H21 H13A 2.4865 no . 1_655
H21 H13B 2.9004 no . 1_655
H21 H25C 3.5753 no . 3_655
H21 H34B 3.1164 no . 4_554
H21 H56A 2.6788 no . 4_554
H22 C49 3.4933 no . 4_554
H22 C50 3.5930 no . 4_554
H22 C56 3.4088 no . 4_554
H22 H25C 3.3758 no . 3_655
H22 H34B 3.2524 no . 4_554
H22 H56A 2.6897 no . 4_554
H22 H56B 3.3608 no . 4_554
H25A C22 3.5996 no . 3_655
H25A C28 3.5982 no . 3_655
H25A C56 3.3689 no . 2_545
H25A H28A 3.2199 no . 3_655
H25A H28C 3.0936 no . 3_655
H25A H38 3.4422 no . 3_656
H25A H43A 3.1730 no . 3_656
H25A H44B 2.7792 no . 3_656
H25A H56A 3.4032 no . 2_545
H25A H56B 2.6071 no . 2_545
H25B C9 3.2809 no . 1_655
H25B H4B 2.9862 no . 3_655
H25B H9 2.6688 no . 1_655
H25B H28C 3.0266 no . 3_655
H25B H43A 3.0140 no . 3_656
H25B H44B 3.3253 no . 3_656
H25C C4 3.3719 no . 3_655
H25C C18 3.0072 no . 3_655
H25C C19 3.1920 no . 3_655
H25C C20 3.2211 no . 3_655
H25C C21 3.0530 no . 3_655
H25C C22 2.8953 no . 3_655
H25C C23 2.8698 no . 3_655
H25C C28 3.4120 no . 3_655
H25C H4A 3.3338 no . 3_655
H25C H4B 2.7898 no . 3_655
H25C H21 3.5753 no . 3_655
H25C H22 3.3758 no . 3_655
H25C H28A 3.3642 no . 3_655
H25C H28C 2.8302 no . 3_655
H26B H9 3.4494 no . 1_655
H26B H38 3.5185 no . 3_656
H26B H43A 3.0568 no . 3_656
H26C C38 3.4534 no . 3_656
H26C H38 2.5697 no . 3_656
H26C H43A 3.0593 no . 3_656
H28A C44 3.3863 no . 1_554
H28A C50 2.9422 no . 4_554
H28A C51 2.9588 no . 4_554
H28A H25A 3.2199 no . 3_655
H28A H25C 3.3642 no . 3_655
H28A H44A 3.4352 no . 1_554
H28A H44B 2.7489 no . 1_554
H28A H44C 3.4713 no . 1_554
H28A H50 2.8442 no . 4_554
H28A H51 2.9036 no . 4_554
H28A H56B 3.5223 no . 4_554
H28B C47 3.1702 no . 4_454
H28B C51 3.5747 no . 4_554
H28B H16A 3.4618 no . 3_555
H28B H44B 3.3494 no . 1_554
H28B H44C 3.3011 no . 1_554
H28B H47A 3.0737 no . 4_454
H28B H47B 3.1523 no . 4_454
H28B H47C 2.7600 no . 4_454
H28B H51 3.1299 no . 4_554
H28C C25 3.1609 no . 3_655
H28C C44 3.4459 no . 1_554
H28C H25A 3.0936 no . 3_655
H28C H25B 3.0266 no . 3_655
H28C H25C 2.8302 no . 3_655
H28C H44B 2.9016 no . 1_554
H28C H44C 3.1523 no . 1_554
H29A C47 3.0239 no . 4_454
H29A H47A 2.5999 no . 4_454
H29A H47B 2.6529 no . 4_454
H29A H47C 3.4091 no . 4_454
H29A H52 3.4208 no . 4_554
H29A H59A 3.4029 no . 4_554
H29B C51 3.1845 no . 4_554
H29B C52 2.9754 no . 4_554
H29B C53 3.3495 no . 4_554
H29B C59 3.3100 no . 4_554
H29B H47A 3.5589 no . 4_454
H29B H51 3.4773 no . 4_554
H29B H52 3.1495 no . 4_554
H29B H59A 2.9592 no . 4_554
H29B H59B 2.8581 no . 4_554
H29C H59A 3.4434 no . 4_554
H29C H59B 3.3591 no . 4_554
H33A C13 3.1885 no . 4_555
H33A C14 3.4404 no . 4_555
H33A H13A 3.0215 no . 4_555
H33A H13C 2.5416 no . 4_555
H33A H14B 3.3137 no . 4_555
H33A H14C 2.8252 no . 4_555
H33B C50 3.0750 no . 4_555
H33B C51 3.2878 no . 4_555
H33B H13A 3.5485 no . 4_555
H33B H14B 3.2059 no . 4_555
H33B H14C 3.3562 no . 4_555
H33B H50 2.5543 no . 4_555
H33B H51 2.9567 no . 4_555
H33B H55A 3.2773 no . 4_555
H34A H46C 3.2294 no . 4_455
H34B C13 3.1414 no . 4_555
H34B H13A 2.5343 no . 4_555
H34B H13B 3.5907 no . 4_555
H34B H13C 2.9200 no . 4_555
H34B H21 3.1164 no . 4_455
H34B H22 3.2524 no . 4_455
H38 C26 3.4410 no . 3_656
H38 C43 3.5467 no . 3_656
H38 H25A 3.4422 no . 3_656
H38 H26B 3.5185 no . 3_656
H38 H26C 2.5697 no . 3_656
H38 H38 3.1313 no . 3_656
H38 H43A 3.2299 no . 3_656
H38 H43B 2.9530 no . 3_656
H39 C43 3.1109 no . 3_656
H39 H9 3.3715 no . 1_655
H39 H17C 3.2564 no . 3_656
H39 H43A 2.9535 no . 3_656
H39 H43B 2.7270 no . 3_656
H39 H43C 3.1370 no . 3_656
H39 H55A 3.5917 no . 4_555
H39 H55C 3.3797 no . 4_555
H39 H58B 3.4789 no . 1_655
H40 H9 3.2724 no . 1_655
H40 H52 2.6722 no . 1_655
H40 H55A 3.5732 no . 4_555
H40 H55C 3.4482 no . 4_555
H40 H58B 3.3152 no . 1_655
H43A C25 3.5022 no . 3_656
H43A C26 3.4727 no . 3_656
H43A C38 3.5532 no . 3_656
H43A C39 3.3940 no . 3_656
H43A H9 3.4546 no . 3_556
H43A H10 3.5284 no . 3_556
H43A H25A 3.1730 no . 3_656
H43A H25B 3.0140 no . 3_656
H43A H26B 3.0568 no . 3_656
H43A H26C 3.0593 no . 3_656
H43A H38 3.2299 no . 3_656
H43A H39 2.9535 no . 3_656
H43B C38 3.5036 no . 3_656
H43B C39 3.3832 no . 3_656
H43B H38 2.9530 no . 3_656
H43B H39 2.7270 no . 3_656
H43C C10 3.2902 no . 3_556
H43C H9 3.2666 no . 3_556
H43C H10 2.4753 no . 3_556
H43C H39 3.1370 no . 3_656
H44A C50 3.5381 no . 4_555
H44A H28A 3.4352 no . 1_556
H44A H50 2.7718 no . 4_555
H44A H51 3.2176 no . 4_555
H44B C25 3.4705 no . 3_656
H44B C28 3.1653 no . 1_556
H44B C50 3.5812 no . 4_555
H44B H25A 2.7792 no . 3_656
H44B H25B 3.3253 no . 3_656
H44B H28A 2.7489 no . 1_556
H44B H28B 3.3494 no . 1_556
H44B H28C 2.9016 no . 1_556
H44B H50 2.7639 no . 4_555
H44B H56B 3.3316 no . 4_555
H44C C28 3.4995 no . 1_556
H44C H10 2.9976 no . 3_556
H44C H16B 2.7244 no . 3_556
H44C H28A 3.4713 no . 1_556
H44C H28B 3.3011 no . 1_556
H44C H28C 3.1523 no . 1_556
H46B H8 3.2181 no . 1_655
H46B H51 3.5436 no . 1_655
H46C C59 3.5694 no . 4_554
H46C H34A 3.2294 no . 4_554
H46C H59B 2.6251 no . 4_554
H47A C29 3.4563 no . 4_555
H47A C51 3.2419 no . 1_655
H47A C52 3.2963 no . 1_655
H47A H28B 3.0737 no . 4_555
H47A H29A 2.5999 no . 4_555
H47A H29B 3.5589 no . 4_555
H47A H51 2.6497 no . 1_655
H47A H52 2.7536 no . 1_655
H47A H55B 3.5844 no . 4_555
H47B C14 3.3914 no . 4_555
H47B H13C 3.0610 no . 4_555
H47B H14C 2.4214 no . 4_555
H47B H28B 3.1523 no . 4_555
H47B H29A 2.6529 no . 4_555
H47B H55A 3.3705 no . 4_555
H47B H55B 3.0930 no . 4_555
H47C H13C 3.5866 no . 4_555
H47C H28B 2.7600 no . 4_555
H47C H29A 3.4091 no . 4_555
H47C H51 3.2279 no . 1_655
H47C H59B 3.4412 no . 4_554
H50 C33 3.5024 no . 4_454
H50 C44 3.2086 no . 4_454
H50 H28A 2.8442 no . 4_455
H50 H33B 2.5543 no . 4_454
H50 H44A 2.7718 no . 4_454
H50 H44B 2.7639 no . 4_454
H51 C28 3.4608 no . 4_455
H51 C47 3.3719 no . 1_455
H51 H28A 2.9036 no . 4_455
H51 H28B 3.1299 no . 4_455
H51 H29B 3.4773 no . 4_455
H51 H33B 2.9567 no . 4_454
H51 H44A 3.2176 no . 4_454
H51 H46B 3.5436 no . 1_455
H51 H47A 2.6497 no . 1_455
H51 H47C 3.2279 no . 1_455
H52 C40 3.5671 no . 1_455
H52 H29A 3.4208 no . 4_455
H52 H29B 3.1495 no . 4_455
H52 H40 2.6722 no . 1_455
H52 H47A 2.7536 no . 1_455
H55A C36 3.3810 no . 4_454
H55A C37 3.5065 no . 4_454
H55A C38 3.3575 no . 4_454
H55A C39 3.1722 no . 4_454
H55A C40 3.1400 no . 4_454
H55A C41 3.2609 no . 4_454
H55A H33B 3.2773 no . 4_454
H55A H39 3.5917 no . 4_454
H55A H40 3.5732 no . 4_454
H55A H47B 3.3705 no . 4_454
H55B H47A 3.5844 no . 4_454
H55B H47B 3.0930 no . 4_454
H55B H59A 3.5429 no . 4_554
H55C C39 3.3629 no . 4_454
H55C C40 3.3856 no . 4_454
H55C C59 3.3936 no . 4_554
H55C H39 3.3797 no . 4_454
H55C H40 3.4482 no . 4_454
H55C H59A 2.5614 no . 4_554
H55C H59C 3.5162 no . 4_554
H56A C13 3.5550 no . 4_555
H56A C21 3.1966 no . 4_455
H56A C22 3.1940 no . 4_455
H56A H13A 3.3307 no . 4_555
H56A H13B 3.2794 no . 4_555
H56A H13C 3.4681 no . 4_555
H56A H21 2.6788 no . 4_455
H56A H22 2.6897 no . 4_455
H56A H25A 3.4032 no . 2_555
H56B C25 3.5085 no . 2_555
H56B H22 3.3608 no . 4_455
H56B H25A 2.6071 no . 2_555
H56B H28A 3.5223 no . 4_455
H56B H44B 3.3316 no . 4_454
H56C H13B 3.5294 no . 4_555
H56C H16C 2.9150 no . 2_555
H56C H17C 3.5199 no . 2_555
H58B H39 3.4789 no . 1_455
H58B H40 3.3152 no . 1_455
H58C C17 3.5633 no . 3_556
H58C H16B 3.5040 no . 3_556
H58C H17A 2.8848 no . 3_556
H58C H17C 3.3692 no . 3_556
H59A C29 3.4519 no . 4_455
H59A C55 3.4437 no . 4_455
H59A H29A 3.4029 no . 4_455
H59A H29B 2.9592 no . 4_455
H59A H29C 3.4434 no . 4_455
H59A H55B 3.5429 no . 4_455
H59A H55C 2.5614 no . 4_455
H59B C29 3.5188 no . 4_455
H59B C46 3.5914 no . 4_455
H59B H29B 2.8581 no . 4_455
H59B H29C 3.3591 no . 4_455
H59B H46C 2.6251 no . 4_455
H59B H47C 3.4412 no . 4_455
H59C C16 3.0908 no . 3_556
H59C H16B 2.7442 no . 3_556
H59C H16C 2.5565 no . 3_556
H59C H55C 3.5162 no . 4_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
Bis(N,N'-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene)palladium
_chemical_name_common            Pd(SIPr)2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/isopropanol'
_chemical_properties_physical    Air-sensitive
