data_4


# start Validation Reply Form

_vrf_PLAT241_4
;
PROBLEM: Check High      Ueq as Compared to Neighbors for        C70     
RESPONSE:Correct atom identies, established by other 
chemical means.
;
# end Validation Reply Form

_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., 
    Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and 
    Smykalla, C. (1992). The DIRDIF program system, Technical 
    Report of the Crystallography Laboratory, University of 
    Nijmegen, The Netherlands. 
    PATTY

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                  'C89.50 H89 Cl2 N2 Pd'
_chemical_formula_moiety               'C89.50 H89 Cl2 N2 Pd'
_chemical_formula_weight                1370.01
_chemical_melting_point                 ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M         'P -1'
_symmetry_space_group_name_Hall        '-P 1'
_symmetry_Int_Tables_number             2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                          13.8017(7)
_cell_length_b                          17.0279(9)
_cell_length_c                          18.9988(14)
_cell_angle_alpha                       89.971(7)
_cell_angle_beta                        80.984(7)
_cell_angle_gamma                       70.150(8)
_cell_volume                            4141.1(5)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           33319
_cell_measurement_theta_min             3.02
_cell_measurement_theta_max             25.41
_cell_measurement_temperature           93
#------------------------------------------------------------------------------
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.060
_exptl_crystal_size_mid                 0.060
_exptl_crystal_size_min                 0.060
_exptl_crystal_density_diffrn           1.099
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    1440.00
_exptl_absorpt_coefficient_mu           0.330
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min         0.789
_exptl_absorpt_correction_T_max         1.000

#==============================================================================
# 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                   41931
_diffrn_reflns_av_R_equivalents         0.0360
_diffrn_reflns_theta_max                25.35
_diffrn_reflns_theta_full               25.35
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full    0.990
_diffrn_reflns_limit_h_min             -14
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min             -20
_diffrn_reflns_limit_k_max              20
_diffrn_reflns_limit_l_min             -22
_diffrn_reflns_limit_l_max              22
_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                    15028
_reflns_number_gt                       12236
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.0843
_refine_ls_wR_factor_ref                0.2577
_refine_ls_number_restraints            14
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                15028
_refine_ls_number_parameters            880
_refine_ls_goodness_of_fit_ref          1.043
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1531P)²+8.6976P] 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                 0.004
_refine_diff_density_max                2.420
_refine_diff_density_min               -0.990
_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
  'Pd' 'Pd'  -0.9988 1.0072 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cl' 'Cl'  0.1484 0.1585 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
  '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)
;

#==============================================================================
# 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 0.20016(3) 0.26289(2) 0.13859(2) 0.04339(16) Uani 1.0 2 d . . .
 Cl1 Cl 0.35310(12) 0.15595(8) 0.15776(8) 0.0594(4) Uani 1.0 2 d . . .
 Cl2 Cl 0.3678(5) -0.0843(5) 0.2324(4) 0.139(3) Uani 0.5000 2 d . . .
 Cl3 Cl 0.1709(4) -0.0258(3) 0.1907(3) 0.1072(16) Uani 0.5000 2 d . . .
 N2 N 0.2069(3) 0.4049(3) 0.23070(19) 0.0368(9) Uani 1.0 2 d . . .
 N5 N 0.1943(4) 0.3066(3) 0.2978(2) 0.0418(9) Uani 1.0 2 d . . .
 C1 C 0.1948(4) 0.3287(3) 0.2293(3) 0.0395(10) Uani 1.0 2 d . . .
 C3 C 0.2128(4) 0.4293(3) 0.2991(3) 0.0434(11) Uani 1.0 2 d . . .
 C4 C 0.2037(4) 0.3688(3) 0.3411(3) 0.0452(12) Uani 1.0 2 d . . .
 C6 C 0.2015(4) 0.4552(3) 0.1696(3) 0.0385(10) Uani 1.0 2 d . . .
 C7 C 0.2865(4) 0.4329(3) 0.1131(3) 0.0389(10) Uani 1.0 2 d . . .
 C8 C 0.2737(4) 0.4773(3) 0.0520(3) 0.0421(11) Uani 1.0 2 d . . .
 C9 C 0.1822(5) 0.5440(3) 0.0472(3) 0.0451(12) Uani 1.0 2 d . . .
 C10 C 0.1027(4) 0.5661(3) 0.1055(3) 0.0452(12) Uani 1.0 2 d . . .
 C11 C 0.1106(4) 0.5222(3) 0.1677(3) 0.0406(11) Uani 1.0 2 d . . .
 C12 C 0.3881(4) 0.3641(3) 0.1218(3) 0.0430(11) Uani 1.0 2 d . . .
 C13 C 0.4698(4) 0.3391(3) 0.0541(3) 0.0433(11) Uani 1.0 2 d . . .
 C14 C 0.4930(4) 0.2619(3) 0.0190(3) 0.0460(12) Uani 1.0 2 d . . .
 C15 C 0.5691(5) 0.2369(4) -0.0416(3) 0.0527(13) Uani 1.0 2 d . . .
 C16 C 0.6221(5) 0.2887(4) -0.0697(3) 0.0523(13) Uani 1.0 2 d . . .
 C17 C 0.5992(5) 0.3655(4) -0.0333(3) 0.0501(12) Uani 1.0 2 d . . .
 C18 C 0.5247(5) 0.3901(4) 0.0274(3) 0.0483(12) Uani 1.0 2 d . . .
 C19 C 0.7034(6) 0.2643(5) -0.1366(4) 0.0750(19) Uani 1.0 2 d . . .
 C20 C 0.4345(4) 0.3860(4) 0.1826(3) 0.0526(14) Uani 1.0 2 d . . .
 C21 C 0.4927(5) 0.3205(6) 0.2194(4) 0.076(2) Uani 1.0 2 d . . .
 C22 C 0.5394(6) 0.3392(10) 0.2743(5) 0.123(5) Uani 1.0 2 d . . .
 C23 C 0.5274(7) 0.4196(12) 0.2954(5) 0.137(6) Uani 1.0 2 d . . .
 C24 C 0.4692(6) 0.4841(7) 0.2583(4) 0.094(3) Uani 1.0 2 d . . .
 C25 C 0.4240(5) 0.4674(5) 0.2022(4) 0.0651(17) Uani 1.0 2 d . . .
 C26 C 0.5777(8) 0.4301(12) 0.3572(5) 0.199(9) Uani 1.0 2 d . . .
 C27 C 0.1714(5) 0.5905(4) -0.0197(3) 0.0584(14) Uani 1.0 2 d . . .
 C28 C 0.0237(4) 0.5502(3) 0.2327(3) 0.0437(11) Uani 1.0 2 d . . .
 C29 C 0.0382(4) 0.6147(3) 0.2819(3) 0.0457(12) Uani 1.0 2 d . . .
 C30 C 0.0883(5) 0.6697(4) 0.2588(3) 0.0584(15) Uani 1.0 2 d . . .
 C31 C 0.0939(6) 0.7299(4) 0.3054(4) 0.0653(16) Uani 1.0 2 d . . .
 C32 C 0.0506(5) 0.7375(4) 0.3762(4) 0.0604(15) Uani 1.0 2 d . . .
 C33 C 0.0040(5) 0.6814(4) 0.4006(4) 0.0638(16) Uani 1.0 2 d . . .
 C34 C -0.0027(5) 0.6207(4) 0.3543(3) 0.0591(15) Uani 1.0 2 d . . .
 C35 C 0.0527(7) 0.8058(5) 0.4266(4) 0.083(2) Uani 1.0 2 d . . .
 C36 C -0.0852(4) 0.5793(3) 0.2127(3) 0.0460(12) Uani 1.0 2 d . . .
 C37 C -0.1390(5) 0.6619(4) 0.2007(4) 0.0612(15) Uani 1.0 2 d . . .
 C38 C -0.2370(5) 0.6845(4) 0.1812(4) 0.0713(18) Uani 1.0 2 d . . .
 C39 C -0.2843(5) 0.6258(4) 0.1741(4) 0.0617(15) Uani 1.0 2 d . . .
 C40 C -0.2317(5) 0.5439(4) 0.1870(3) 0.0553(14) Uani 1.0 2 d . . .
 C41 C -0.1331(5) 0.5205(4) 0.2060(3) 0.0487(12) Uani 1.0 2 d . . .
 C42 C -0.3913(6) 0.6509(5) 0.1523(5) 0.083(2) Uani 1.0 2 d . . .
 C43 C 0.1758(5) 0.2321(3) 0.3249(3) 0.0497(13) Uani 1.0 2 d . . .
 C44 C 0.0777(5) 0.2262(4) 0.3247(3) 0.0558(14) Uani 1.0 2 d . . .
 C45 C 0.0614(6) 0.1547(4) 0.3524(4) 0.0712(19) Uani 1.0 2 d . . .
 C46 C 0.1366(7) 0.0931(5) 0.3788(5) 0.089(3) Uani 1.0 2 d . . .
 C47 C 0.2328(6) 0.1018(4) 0.3786(5) 0.083(3) Uani 1.0 2 d . . .
 C48 C 0.2541(5) 0.1719(4) 0.3531(4) 0.0601(15) Uani 1.0 2 d . . .
 C49 C -0.0139(5) 0.2956(4) 0.3021(3) 0.0545(14) Uani 1.0 2 d . . .
 C50 C -0.0885(5) 0.3392(4) 0.3704(4) 0.0565(14) Uani 1.0 2 d . . .
 C51 C -0.0779(6) 0.4083(4) 0.4023(5) 0.0722(19) Uani 1.0 2 d . . .
 C52 C -0.1411(6) 0.4465(5) 0.4656(5) 0.083(3) Uani 1.0 2 d . . .
 C53 C -0.2168(6) 0.4168(5) 0.4987(4) 0.076(2) Uani 1.0 2 d . . .
 C54 C -0.2259(6) 0.3467(5) 0.4673(4) 0.0680(17) Uani 1.0 2 d . . .
 C55 C -0.1628(5) 0.3093(4) 0.4041(4) 0.0613(15) Uani 1.0 2 d . . .
 C56 C -0.2840(7) 0.4555(6) 0.5686(5) 0.103(3) Uani 1.0 2 d . . .
 C57 C -0.0669(5) 0.2676(4) 0.2472(4) 0.0544(14) Uani 1.0 2 d . . .
 C58 C -0.1641(5) 0.3197(4) 0.2349(4) 0.0579(14) Uani 1.0 2 d . . .
 C59 C -0.2132(6) 0.2997(5) 0.1837(4) 0.0697(17) Uani 1.0 2 d . . .
 C60 C -0.1674(6) 0.2245(5) 0.1424(4) 0.0712(18) Uani 1.0 2 d . . .
 C61 C -0.0716(6) 0.1741(5) 0.1540(4) 0.0707(18) Uani 1.0 2 d . . .
 C62 C -0.0203(6) 0.1942(4) 0.2051(4) 0.0681(17) Uani 1.0 2 d . . .
 C63 C -0.2245(8) 0.2007(6) 0.0882(5) 0.096(3) Uani 1.0 2 d . . .
 C64 C 0.1176(8) 0.0169(6) 0.4113(7) 0.136(5) Uani 1.0 2 d . . .
 C65 C 0.3572(5) 0.1825(4) 0.3596(3) 0.0591(15) Uani 1.0 2 d . . .
 C66 C 0.4491(5) 0.1003(4) 0.3521(4) 0.0681(18) Uani 1.0 2 d . . .
 C67 C 0.5024(6) 0.0682(5) 0.2859(4) 0.0736(19) Uani 1.0 2 d . . .
 C68 C 0.5852(6) -0.0069(5) 0.2779(5) 0.087(3) Uani 1.0 2 d . . .
 C69 C 0.6185(7) -0.0511(5) 0.3332(6) 0.098(3) Uani 1.0 2 d . . .
 C70 C 0.5688(11) -0.0163(9) 0.3994(7) 0.193(9) Uani 1.0 2 d . . .
 C71 C 0.4875(10) 0.0570(8) 0.4090(6) 0.182(8) Uani 1.0 2 d . . .
 C72 C 0.7107(9) -0.1343(6) 0.3216(8) 0.150(6) Uani 1.0 2 d . . .
 C73 C 0.3464(6) 0.2324(5) 0.4287(4) 0.0710(18) Uani 1.0 2 d . . .
 C74 C 0.2728(6) 0.2391(5) 0.4888(4) 0.083(3) Uani 1.0 2 d . . .
 C75 C 0.2657(8) 0.2880(7) 0.5500(5) 0.107(4) Uani 1.0 2 d . . .
 C76 C 0.3310(9) 0.3297(9) 0.5547(5) 0.122(4) Uani 1.0 2 d . . .
 C77 C 0.4029(10) 0.3261(9) 0.4949(6) 0.133(4) Uani 1.0 2 d . . .
 C78 C 0.4114(8) 0.2774(8) 0.4330(5) 0.108(3) Uani 1.0 2 d . . .
 C79 C 0.3218(11) 0.3834(10) 0.6195(6) 0.157(6) Uani 1.0 2 d . . .
 C81 C 0.0736(5) 0.3442(4) 0.0930(4) 0.0670(17) Uani 1.0 2 d . . .
 C82 C 0.1265(6) 0.2794(5) 0.0471(4) 0.102(4) Uani 1.0 2 d . . .
 C83 C 0.2105(8) 0.2136(6) 0.0281(7) 0.144(5) Uani 1.0 2 d . . .
 C84 C 0.2604(4) 0.1397(3) -0.0009(3) 0.0541(14) Uani 1.0 2 d . . .
 C85 C 0.3478(5) 0.1360(6) -0.0503(3) 0.148(6) Uani 1.0 2 d . . .
 C86 C 0.4137(4) 0.0597(8) -0.0835(4) 0.280(17) Uani 1.0 2 d . . .
 C87 C 0.3922(7) -0.0130(5) -0.0673(5) 0.257(16) Uani 1.0 2 d . . .
 C88 C 0.3049(9) -0.0093(3) -0.0179(5) 0.193(9) Uani 1.0 2 d . . .
 C89 C 0.2390(6) 0.0670(4) 0.0153(3) 0.103(3) Uani 1.0 2 d . . .
 C90 C 0.2723(19) -0.0181(12) 0.2022(11) 0.122(8) Uani 0.5000 2 d . . .
 C91 C 0.2392(17) -0.1152(13) 0.6651(17) 0.165(12) Uani 0.5000 2 d . . .
 C92 C 0.137(2) -0.0235(16) 0.7037(14) 0.132(8) Uani 0.5000 2 d . . .
 C93 C 0.141(2) 0.0071(16) 0.7811(14) 0.135(9) Uani 0.5000 2 d . . .
 C94 C 0.054(2) 0.097(3) 0.8118(19) 0.186(16) Uani 0.5000 2 d . . .
 C95 C 0.071(4) 0.114(3) 0.876(3) 0.204(18) Uani 0.5000 2 d . . .
 C96 C 0.0146(17) 0.1776(16) 0.9053(13) 0.116(7) Uani 0.5000 2 d . . .
 H3 H 0.2217 0.4796 0.3132 0.0521 Uiso 1.0 2 calc R . .
 H4 H 0.2037 0.3682 0.3911 0.0542 Uiso 1.0 2 calc R . .
 H8 H 0.3288 0.4620 0.0123 0.0505 Uiso 1.0 2 calc R . .
 H10 H 0.0411 0.6123 0.1032 0.0542 Uiso 1.0 2 calc R . .
 H12 H 0.3699 0.3134 0.1350 0.0516 Uiso 1.0 2 calc R . .
 H14 H 0.4565 0.2258 0.0366 0.0551 Uiso 1.0 2 calc R . .
 H15 H 0.5850 0.1832 -0.0642 0.0632 Uiso 1.0 2 calc R . .
 H17 H 0.6358 0.4017 -0.0507 0.0601 Uiso 1.0 2 calc R . .
 H18 H 0.5110 0.4428 0.0512 0.0580 Uiso 1.0 2 calc R . .
 H19A H 0.6717 0.2534 -0.1765 0.0899 Uiso 1.0 2 calc R . .
 H19B H 0.7609 0.2139 -0.1291 0.0899 Uiso 1.0 2 calc R . .
 H19C H 0.7304 0.3100 -0.1475 0.0899 Uiso 1.0 2 calc R . .
 H21 H 0.5005 0.2643 0.2074 0.0915 Uiso 1.0 2 calc R . .
 H22 H 0.5812 0.2944 0.2981 0.1480 Uiso 1.0 2 calc R . .
 H24 H 0.4602 0.5404 0.2713 0.1129 Uiso 1.0 2 calc R . .
 H25 H 0.3853 0.5123 0.1770 0.0781 Uiso 1.0 2 calc R . .
 H26A H 0.5245 0.4659 0.3951 0.2384 Uiso 1.0 2 calc R . .
 H26B H 0.6304 0.4559 0.3417 0.2384 Uiso 1.0 2 calc R . .
 H26C H 0.6111 0.3752 0.3753 0.2384 Uiso 1.0 2 calc R . .
 H27A H 0.1770 0.5519 -0.0596 0.0701 Uiso 1.0 2 calc R . .
 H27B H 0.2269 0.6146 -0.0297 0.0701 Uiso 1.0 2 calc R . .
 H27C H 0.1032 0.6353 -0.0135 0.0701 Uiso 1.0 2 calc R . .
 H28 H 0.0296 0.4995 0.2609 0.0525 Uiso 1.0 2 calc R . .
 H30 H 0.1195 0.6664 0.2101 0.0701 Uiso 1.0 2 calc R . .
 H31 H 0.1288 0.7671 0.2878 0.0783 Uiso 1.0 2 calc R . .
 H33 H -0.0243 0.6838 0.4498 0.0765 Uiso 1.0 2 calc R . .
 H34 H -0.0359 0.5826 0.3725 0.0709 Uiso 1.0 2 calc R . .
 H35A H 0.0191 0.8606 0.4084 0.0993 Uiso 1.0 2 calc R . .
 H35B H 0.1253 0.7988 0.4298 0.0993 Uiso 1.0 2 calc R . .
 H35C H 0.0152 0.8021 0.4740 0.0993 Uiso 1.0 2 calc R . .
 H37 H -0.1084 0.7034 0.2059 0.0734 Uiso 1.0 2 calc R . .
 H38 H -0.2723 0.7411 0.1724 0.0855 Uiso 1.0 2 calc R . .
 H40 H -0.2634 0.5029 0.1828 0.0664 Uiso 1.0 2 calc R . .
 H41 H -0.0980 0.4637 0.2145 0.0584 Uiso 1.0 2 calc R . .
 H42A H -0.3891 0.6762 0.1060 0.0999 Uiso 1.0 2 calc R . .
 H42B H -0.4425 0.6915 0.1882 0.0999 Uiso 1.0 2 calc R . .
 H42C H -0.4113 0.6013 0.1485 0.0999 Uiso 1.0 2 calc R . .
 H45 H -0.0047 0.1489 0.3527 0.0855 Uiso 1.0 2 calc R . .
 H47 H 0.2858 0.0587 0.3963 0.0990 Uiso 1.0 2 calc R . .
 H49 H 0.0151 0.3377 0.2793 0.0654 Uiso 1.0 2 calc R . .
 H51 H -0.0263 0.4299 0.3803 0.0866 Uiso 1.0 2 calc R . .
 H52 H -0.1321 0.4937 0.4864 0.0996 Uiso 1.0 2 calc R . .
 H54 H -0.2764 0.3242 0.4896 0.0815 Uiso 1.0 2 calc R . .
 H55 H -0.1712 0.2616 0.3835 0.0735 Uiso 1.0 2 calc R . .
 H56A H -0.2724 0.4138 0.6049 0.1240 Uiso 1.0 2 calc R . .
 H56B H -0.3577 0.4748 0.5629 0.1240 Uiso 1.0 2 calc R . .
 H56C H -0.2659 0.5031 0.5836 0.1240 Uiso 1.0 2 calc R . .
 H58 H -0.1976 0.3708 0.2628 0.0695 Uiso 1.0 2 calc R . .
 H59 H -0.2790 0.3374 0.1763 0.0836 Uiso 1.0 2 calc R . .
 H61 H -0.0383 0.1230 0.1261 0.0849 Uiso 1.0 2 calc R . .
 H62 H 0.0469 0.1574 0.2110 0.0818 Uiso 1.0 2 calc R . .
 H63A H -0.2390 0.1498 0.1021 0.1156 Uiso 1.0 2 calc R . .
 H63B H -0.1807 0.1905 0.0410 0.1156 Uiso 1.0 2 calc R . .
 H63C H -0.2903 0.2463 0.0867 0.1156 Uiso 1.0 2 calc R . .
 H64A H 0.0991 -0.0143 0.3753 0.1627 Uiso 1.0 2 calc R . .
 H64B H 0.0603 0.0349 0.4519 0.1627 Uiso 1.0 2 calc R . .
 H64C H 0.1812 -0.0192 0.4275 0.1627 Uiso 1.0 2 calc R . .
 H65 H 0.3726 0.2167 0.3194 0.0710 Uiso 1.0 2 calc R . .
 H67 H 0.4825 0.0975 0.2450 0.0883 Uiso 1.0 2 calc R . .
 H68 H 0.6200 -0.0280 0.2310 0.1042 Uiso 1.0 2 calc R . .
 H70 H 0.5920 -0.0443 0.4401 0.2317 Uiso 1.0 2 calc R . .
 H71 H 0.4561 0.0792 0.4562 0.2186 Uiso 1.0 2 calc R . .
 H72A H 0.6862 -0.1799 0.3381 0.1799 Uiso 1.0 2 calc R . .
 H72B H 0.7644 -0.1314 0.3486 0.1799 Uiso 1.0 2 calc R . .
 H72C H 0.7402 -0.1446 0.2707 0.1799 Uiso 1.0 2 calc R . .
 H74 H 0.2255 0.2097 0.4887 0.0999 Uiso 1.0 2 calc R . .
 H75 H 0.2125 0.2916 0.5895 0.1285 Uiso 1.0 2 calc R . .
 H77 H 0.4482 0.3575 0.4953 0.1596 Uiso 1.0 2 calc R . .
 H78 H 0.4634 0.2756 0.3932 0.1293 Uiso 1.0 2 calc R . .
 H79A H 0.3256 0.3498 0.6615 0.1880 Uiso 1.0 2 calc R . .
 H79B H 0.2547 0.4296 0.6260 0.1880 Uiso 1.0 2 calc R . .
 H79C H 0.3790 0.4059 0.6133 0.1880 Uiso 1.0 2 calc R . .
 H85 H 0.3624 0.1856 -0.0614 0.1775 Uiso 1.0 2 calc R . .
 H86 H 0.4734 0.0571 -0.1172 0.3363 Uiso 1.0 2 calc R . .
 H87 H 0.4373 -0.0652 -0.0899 0.3080 Uiso 1.0 2 calc R . .
 H88 H 0.2902 -0.0590 -0.0068 0.2311 Uiso 1.0 2 calc R . .
 H89 H 0.1792 0.0695 0.0490 0.1235 Uiso 1.0 2 calc R . .
 H90A H 0.2523 0.0331 0.2337 0.1467 Uiso 0.5000 2 calc R . .
 H90B H 0.3034 -0.0047 0.1553 0.1467 Uiso 0.5000 2 calc R . .
 H91A H 0.2504 -0.1586 0.6999 0.1975 Uiso 0.5000 2 calc R . .
 H91B H 0.3035 -0.1027 0.6513 0.1975 Uiso 0.5000 2 calc R . .
 H91C H 0.2200 -0.1352 0.6228 0.1975 Uiso 0.5000 2 calc R . .
 H92A H 0.1366 0.0224 0.6716 0.1584 Uiso 0.5000 2 calc R . .
 H92B H 0.0701 -0.0330 0.7049 0.1584 Uiso 0.5000 2 calc R . .
 H93A H 0.2114 0.0107 0.7814 0.1616 Uiso 0.5000 2 calc R . .
 H93B H 0.1336 -0.0359 0.8144 0.1616 Uiso 0.5000 2 calc R . .
 H94A H 0.0596 0.1413 0.7794 0.2237 Uiso 0.5000 2 calc R . .
 H94B H -0.0171 0.0940 0.8152 0.2237 Uiso 0.5000 2 calc R . .
 H95A H 0.0664 0.0678 0.9065 0.2444 Uiso 0.5000 2 calc R . .
 H95B H 0.1437 0.1136 0.8709 0.2444 Uiso 0.5000 2 calc R . .
 H96A H -0.0565 0.1760 0.9161 0.1394 Uiso 0.5000 2 calc R . .
 H96B H 0.0151 0.2236 0.8744 0.1394 Uiso 0.5000 2 calc R . .
 H96C H 0.0381 0.1863 0.9497 0.1394 Uiso 0.5000 2 calc R . .
 H81A H 0.1021 0.3537 0.1332 0.0804 Uiso 1.0 2 calc R . .
 H81B H 0.0072 0.3810 0.0856 0.0804 Uiso 1.0 2 calc R . .
 H82 H 0.0839 0.2821 0.0117 0.1227 Uiso 1.0 2 calc R . .
 H83 H 0.2634 0.2286 0.0449 0.1727 Uiso 1.0 2 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 Cl1 2.3525(14) yes . .
Pd1 C1 2.034(5) yes . .
Pd1 C81 2.133(6) yes . .
Pd1 C82 2.120(8) yes . .
Pd1 C83 2.228(13) yes . .
Cl2 C90 1.60(3) yes . .
Cl3 C90 1.50(3) yes . .
N2 C1 1.363(7) yes . .
N2 C3 1.387(7) yes . .
N2 C6 1.439(6) yes . .
N5 C1 1.354(7) yes . .
N5 C4 1.395(8) yes . .
N5 C43 1.456(8) yes . .
C3 C4 1.330(8) yes . .
C6 C7 1.406(7) yes . .
C6 C11 1.386(6) yes . .
C7 C8 1.386(7) yes . .
C7 C12 1.524(7) yes . .
C8 C9 1.399(7) yes . .
C9 C10 1.383(7) yes . .
C9 C27 1.497(8) yes . .
C10 C11 1.396(7) yes . .
C11 C28 1.530(7) yes . .
C12 C13 1.524(7) yes . .
C12 C20 1.510(9) yes . .
C13 C14 1.387(8) yes . .
C13 C18 1.383(9) yes . .
C14 C15 1.388(7) yes . .
C15 C16 1.383(10) yes . .
C16 C17 1.393(8) yes . .
C16 C19 1.511(8) yes . .
C17 C18 1.378(7) yes . .
C20 C21 1.395(9) yes . .
C20 C25 1.388(11) yes . .
C21 C22 1.398(13) yes . .
C22 C23 1.37(3) yes . .
C23 C24 1.388(16) yes . .
C23 C26 1.493(17) yes . .
C24 C25 1.391(12) yes . .
C28 C29 1.527(8) yes . .
C28 C36 1.523(8) yes . .
C29 C30 1.376(10) yes . .
C29 C34 1.392(8) yes . .
C30 C31 1.385(10) yes . .
C31 C32 1.371(9) yes . .
C32 C33 1.365(11) yes . .
C32 C35 1.518(11) yes . .
C33 C34 1.394(10) yes . .
C36 C37 1.389(8) yes . .
C36 C41 1.390(9) yes . .
C37 C38 1.386(10) yes . .
C38 C39 1.382(12) yes . .
C39 C40 1.379(9) yes . .
C39 C42 1.515(10) yes . .
C40 C41 1.388(9) yes . .
C43 C44 1.391(10) yes . .
C43 C48 1.390(8) yes . .
C44 C45 1.400(10) yes . .
C44 C49 1.528(8) yes . .
C45 C46 1.362(10) yes . .
C46 C47 1.384(13) yes . .
C46 C64 1.521(14) yes . .
C47 C48 1.393(11) yes . .
C48 C65 1.516(11) yes . .
C49 C50 1.535(8) yes . .
C49 C57 1.526(10) yes . .
C50 C51 1.385(11) yes . .
C50 C55 1.368(10) yes . .
C51 C52 1.385(10) yes . .
C52 C53 1.377(12) yes . .
C53 C54 1.387(12) yes . .
C53 C56 1.502(11) yes . .
C54 C55 1.379(8) yes . .
C57 C58 1.389(8) yes . .
C57 C62 1.382(9) yes . .
C58 C59 1.373(11) yes . .
C59 C60 1.396(10) yes . .
C60 C61 1.362(10) yes . .
C60 C63 1.522(14) yes . .
C61 C62 1.394(12) yes . .
C65 C66 1.525(8) yes . .
C65 C73 1.524(10) yes . .
C66 C67 1.363(9) yes . .
C66 C71 1.381(13) yes . .
C67 C68 1.385(10) yes . .
C68 C69 1.341(13) yes . .
C69 C70 1.363(15) yes . .
C69 C72 1.536(12) yes . .
C70 C71 1.355(16) yes . .
C73 C74 1.382(10) yes . .
C73 C78 1.375(16) yes . .
C74 C75 1.401(13) yes . .
C75 C76 1.34(2) yes . .
C76 C77 1.374(16) yes . .
C76 C79 1.495(18) yes . .
C77 C78 1.405(17) yes . .
C81 C82 1.328(9) yes . .
C82 C83 1.311(11) yes . .
C83 C84 1.286(10) yes . .
C84 C85 1.390(8) yes . .
C84 C89 1.390(9) yes . .
C85 C86 1.390(12) yes . .
C86 C87 1.390(16) yes . .
C87 C88 1.390(13) yes . .
C88 C89 1.390(8) yes . .
C91 C92 1.77(3) yes . .
C92 C93 1.58(4) yes . .
C93 C94 1.63(4) yes . .
C94 C95 1.32(6) yes . .
C95 C96 1.18(5) yes . .
Pd1 H81A 1.689 no . .
Pd1 H83 1.854 no . .
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 . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28 1.000 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C49 H49 1.000 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63A 0.980 no . .
C63 H63B 0.980 no . .
C63 H63C 0.980 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 no . .
C65 H65 1.000 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79A 0.980 no . .
C79 H79B 0.980 no . .
C79 H79C 0.980 no . .
C81 H81A 0.950 no . .
C81 H81B 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C85 H85 0.950 no . .
C86 H86 0.950 no . .
C87 H87 0.950 no . .
C88 H88 0.950 no . .
C89 H89 0.950 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C91 H91A 0.980 no . .
C91 H91B 0.980 no . .
C91 H91C 0.980 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.990 no . .
C94 H94B 0.990 no . .
C95 H95A 0.990 no . .
C95 H95B 0.990 no . .
C96 H96A 0.980 no . .
C96 H96B 0.980 no . .
C96 H96C 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
Cl1 Pd1 C1 91.88(13) yes . . .
Cl1 Pd1 C81 164.55(16) yes . . .
Cl1 Pd1 C82 128.32(18) yes . . .
Cl1 Pd1 C83 93.4(3) yes . . .
C1 Pd1 C81 103.0(2) yes . . .
C1 Pd1 C82 139.0(3) yes . . .
C1 Pd1 C83 168.1(4) yes . . .
C81 Pd1 C82 36.4(3) yes . . .
C81 Pd1 C83 71.2(3) yes . . .
C82 Pd1 C83 35.0(3) yes . . .
C1 N2 C3 111.2(4) yes . . .
C1 N2 C6 122.4(5) yes . . .
C3 N2 C6 126.0(5) yes . . .
C1 N5 C4 111.1(5) yes . . .
C1 N5 C43 125.1(5) yes . . .
C4 N5 C43 123.6(4) yes . . .
Pd1 C1 N2 124.4(4) yes . . .
Pd1 C1 N5 131.1(4) yes . . .
N2 C1 N5 103.9(5) yes . . .
N2 C3 C4 106.9(5) yes . . .
N5 C4 C3 106.9(5) yes . . .
N2 C6 C7 119.0(4) yes . . .
N2 C6 C11 118.4(4) yes . . .
C7 C6 C11 122.5(5) yes . . .
C6 C7 C8 117.2(4) yes . . .
C6 C7 C12 119.7(5) yes . . .
C8 C7 C12 123.0(4) yes . . .
C7 C8 C9 122.0(5) yes . . .
C8 C9 C10 118.5(5) yes . . .
C8 C9 C27 120.4(5) yes . . .
C10 C9 C27 121.0(5) yes . . .
C9 C10 C11 121.8(5) yes . . .
C6 C11 C10 117.8(4) yes . . .
C6 C11 C28 121.3(5) yes . . .
C10 C11 C28 120.9(4) yes . . .
C7 C12 C13 114.5(4) yes . . .
C7 C12 C20 111.6(4) yes . . .
C13 C12 C20 110.3(5) yes . . .
C12 C13 C14 119.7(5) yes . . .
C12 C13 C18 122.0(5) yes . . .
C14 C13 C18 118.3(5) yes . . .
C13 C14 C15 120.7(6) yes . . .
C14 C15 C16 121.3(5) yes . . .
C15 C16 C17 117.4(5) yes . . .
C15 C16 C19 122.7(6) yes . . .
C17 C16 C19 119.9(6) yes . . .
C16 C17 C18 121.5(6) yes . . .
C13 C18 C17 120.8(5) yes . . .
C12 C20 C21 117.8(6) yes . . .
C12 C20 C25 123.2(5) yes . . .
C21 C20 C25 119.0(7) yes . . .
C20 C21 C22 118.7(10) yes . . .
C21 C22 C23 122.9(10) yes . . .
C22 C23 C24 117.7(10) yes . . .
C22 C23 C26 116.8(13) yes . . .
C24 C23 C26 125.5(17) yes . . .
C23 C24 C25 120.8(12) yes . . .
C20 C25 C24 120.9(7) yes . . .
C11 C28 C29 112.3(5) yes . . .
C11 C28 C36 112.8(5) yes . . .
C29 C28 C36 112.0(4) yes . . .
C28 C29 C30 123.7(5) yes . . .
C28 C29 C34 119.3(6) yes . . .
C30 C29 C34 116.9(6) yes . . .
C29 C30 C31 120.9(6) yes . . .
C30 C31 C32 122.1(7) yes . . .
C31 C32 C33 117.7(7) yes . . .
C31 C32 C35 122.0(7) yes . . .
C33 C32 C35 120.3(6) yes . . .
C32 C33 C34 120.9(6) yes . . .
C29 C34 C33 121.4(7) yes . . .
C28 C36 C37 123.1(6) yes . . .
C28 C36 C41 118.7(5) yes . . .
C37 C36 C41 118.2(6) yes . . .
C36 C37 C38 120.5(7) yes . . .
C37 C38 C39 121.1(6) yes . . .
C38 C39 C40 118.5(6) yes . . .
C38 C39 C42 120.8(6) yes . . .
C40 C39 C42 120.8(7) yes . . .
C39 C40 C41 120.9(7) yes . . .
C36 C41 C40 120.7(5) yes . . .
N5 C43 C44 118.1(5) yes . . .
N5 C43 C48 119.2(6) yes . . .
C44 C43 C48 122.6(6) yes . . .
C43 C44 C45 116.9(6) yes . . .
C43 C44 C49 123.9(6) yes . . .
C45 C44 C49 119.0(6) yes . . .
C44 C45 C46 122.5(8) yes . . .
C45 C46 C47 118.6(8) yes . . .
C45 C46 C64 122.5(9) yes . . .
C47 C46 C64 118.8(8) yes . . .
C46 C47 C48 122.1(7) yes . . .
C43 C48 C47 117.2(7) yes . . .
C43 C48 C65 122.5(6) yes . . .
C47 C48 C65 120.3(6) yes . . .
C44 C49 C50 107.5(5) yes . . .
C44 C49 C57 114.7(5) yes . . .
C50 C49 C57 114.0(5) yes . . .
C49 C50 C51 120.1(6) yes . . .
C49 C50 C55 122.1(6) yes . . .
C51 C50 C55 117.7(6) yes . . .
C50 C51 C52 121.3(7) yes . . .
C51 C52 C53 120.8(8) yes . . .
C52 C53 C54 117.7(7) yes . . .
C52 C53 C56 121.8(9) yes . . .
C54 C53 C56 120.4(8) yes . . .
C53 C54 C55 121.1(8) yes . . .
C50 C55 C54 121.4(7) yes . . .
C49 C57 C58 119.5(5) yes . . .
C49 C57 C62 123.2(6) yes . . .
C58 C57 C62 117.1(7) yes . . .
C57 C58 C59 122.1(6) yes . . .
C58 C59 C60 120.7(7) yes . . .
C59 C60 C61 117.0(8) yes . . .
C59 C60 C63 120.6(7) yes . . .
C61 C60 C63 122.4(7) yes . . .
C60 C61 C62 122.8(7) yes . . .
C57 C62 C61 120.2(6) yes . . .
C48 C65 C66 113.8(6) yes . . .
C48 C65 C73 110.1(5) yes . . .
C66 C65 C73 111.8(6) yes . . .
C65 C66 C67 119.6(6) yes . . .
C65 C66 C71 124.2(7) yes . . .
C67 C66 C71 116.1(7) yes . . .
C66 C67 C68 120.5(7) yes . . .
C67 C68 C69 123.0(8) yes . . .
C68 C69 C70 116.1(8) yes . . .
C68 C69 C72 121.1(9) yes . . .
C70 C69 C72 122.7(11) yes . . .
C69 C70 C71 122.2(11) yes . . .
C66 C71 C70 121.8(9) yes . . .
C65 C73 C74 125.2(8) yes . . .
C65 C73 C78 119.5(7) yes . . .
C74 C73 C78 115.3(8) yes . . .
C73 C74 C75 122.2(10) yes . . .
C74 C75 C76 122.3(9) yes . . .
C75 C76 C77 116.6(11) yes . . .
C75 C76 C79 122.2(10) yes . . .
C77 C76 C79 121.0(14) yes . . .
C76 C77 C78 121.9(14) yes . . .
C73 C78 C77 121.7(10) yes . . .
Pd1 C81 C82 71.3(4) yes . . .
Pd1 C82 C81 72.3(5) yes . . .
Pd1 C82 C83 77.0(7) yes . . .
C81 C82 C83 148.6(10) yes . . .
Pd1 C83 C82 68.0(6) yes . . .
Pd1 C83 C84 129.3(8) yes . . .
C82 C83 C84 153.8(12) yes . . .
C83 C84 C85 112.8(8) yes . . .
C83 C84 C89 127.1(7) yes . . .
C85 C84 C89 120.0(5) yes . . .
C84 C85 C86 120.0(8) yes . . .
C85 C86 C87 120.0(7) yes . . .
C86 C87 C88 120.0(6) yes . . .
C87 C88 C89 120.0(7) yes . . .
C84 C89 C88 120.0(7) yes . . .
Cl2 C90 Cl3 129.3(15) yes . . .
C91 C92 C93 117(2) yes . . .
C92 C93 C94 116(3) yes . . .
C93 C94 C95 108(3) yes . . .
C94 C95 C96 116(4) yes . . .
Cl1 Pd1 H81A 167.160 no . . .
Cl1 Pd1 H83 79.948 no . . .
C1 Pd1 H81A 77.577 no . . .
C1 Pd1 H83 147.572 no . . .
C81 Pd1 H81A 25.565 no . . .
C81 Pd1 H83 85.157 no . . .
C82 Pd1 H81A 61.478 no . . .
C82 Pd1 H83 52.851 no . . .
C83 Pd1 H81A 95.694 no . . .
C83 Pd1 H83 24.817 no . . .
H81A Pd1 H83 105.018 no . . .
N2 C3 H3 126.548 no . . .
C4 C3 H3 126.547 no . . .
N5 C4 H4 126.553 no . . .
C3 C4 H4 126.543 no . . .
C7 C8 H8 119.003 no . . .
C9 C8 H8 119.000 no . . .
C9 C10 H10 119.109 no . . .
C11 C10 H10 119.093 no . . .
C7 C12 H12 106.663 no . . .
C13 C12 H12 106.668 no . . .
C20 C12 H12 106.659 no . . .
C13 C14 H14 119.644 no . . .
C15 C14 H14 119.641 no . . .
C14 C15 H15 119.364 no . . .
C16 C15 H15 119.378 no . . .
C16 C17 H17 119.229 no . . .
C18 C17 H17 119.236 no . . .
C13 C18 H18 119.610 no . . .
C17 C18 H18 119.613 no . . .
C16 C19 H19A 109.470 no . . .
C16 C19 H19B 109.468 no . . .
C16 C19 H19C 109.481 no . . .
H19A C19 H19B 109.467 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.469 no . . .
C20 C21 H21 120.660 no . . .
C22 C21 H21 120.668 no . . .
C21 C22 H22 118.563 no . . .
C23 C22 H22 118.554 no . . .
C23 C24 H24 119.625 no . . .
C25 C24 H24 119.624 no . . .
C20 C25 H25 119.538 no . . .
C24 C25 H25 119.528 no . . .
C23 C26 H26A 109.472 no . . .
C23 C26 H26B 109.464 no . . .
C23 C26 H26C 109.478 no . . .
H26A C26 H26B 109.478 no . . .
H26A C26 H26C 109.469 no . . .
H26B C26 H26C 109.466 no . . .
C9 C27 H27A 109.474 no . . .
C9 C27 H27B 109.472 no . . .
C9 C27 H27C 109.467 no . . .
H27A C27 H27B 109.466 no . . .
H27A C27 H27C 109.481 no . . .
H27B C27 H27C 109.467 no . . .
C11 C28 H28 106.399 no . . .
C29 C28 H28 106.402 no . . .
C36 C28 H28 106.393 no . . .
C29 C30 H30 119.516 no . . .
C31 C30 H30 119.545 no . . .
C30 C31 H31 118.971 no . . .
C32 C31 H31 118.979 no . . .
C32 C33 H33 119.531 no . . .
C34 C33 H33 119.526 no . . .
C29 C34 H34 119.327 no . . .
C33 C34 H34 119.309 no . . .
C32 C35 H35A 109.469 no . . .
C32 C35 H35B 109.467 no . . .
C32 C35 H35C 109.471 no . . .
H35A C35 H35B 109.470 no . . .
H35A C35 H35C 109.470 no . . .
H35B C35 H35C 109.480 no . . .
C36 C37 H37 119.733 no . . .
C38 C37 H37 119.741 no . . .
C37 C38 H38 119.436 no . . .
C39 C38 H38 119.425 no . . .
C39 C40 H40 119.557 no . . .
C41 C40 H40 119.555 no . . .
C36 C41 H41 119.636 no . . .
C40 C41 H41 119.643 no . . .
C39 C42 H42A 109.469 no . . .
C39 C42 H42B 109.474 no . . .
C39 C42 H42C 109.473 no . . .
H42A C42 H42B 109.468 no . . .
H42A C42 H42C 109.471 no . . .
H42B C42 H42C 109.474 no . . .
C44 C45 H45 118.728 no . . .
C46 C45 H45 118.727 no . . .
C46 C47 H47 118.972 no . . .
C48 C47 H47 118.973 no . . .
C44 C49 H49 106.717 no . . .
C50 C49 H49 106.713 no . . .
C57 C49 H49 106.717 no . . .
C50 C51 H51 119.364 no . . .
C52 C51 H51 119.349 no . . .
C51 C52 H52 119.620 no . . .
C53 C52 H52 119.625 no . . .
C53 C54 H54 119.447 no . . .
C55 C54 H54 119.466 no . . .
C50 C55 H55 119.279 no . . .
C54 C55 H55 119.294 no . . .
C53 C56 H56A 109.467 no . . .
C53 C56 H56B 109.465 no . . .
C53 C56 H56C 109.476 no . . .
H56A C56 H56B 109.476 no . . .
H56A C56 H56C 109.465 no . . .
H56B C56 H56C 109.477 no . . .
C57 C58 H58 118.916 no . . .
C59 C58 H58 118.938 no . . .
C58 C59 H59 119.613 no . . .
C60 C59 H59 119.638 no . . .
C60 C61 H61 118.607 no . . .
C62 C61 H61 118.610 no . . .
C57 C62 H62 119.905 no . . .
C61 C62 H62 119.916 no . . .
C60 C63 H63A 109.471 no . . .
C60 C63 H63B 109.471 no . . .
C60 C63 H63C 109.461 no . . .
H63A C63 H63B 109.474 no . . .
H63A C63 H63C 109.475 no . . .
H63B C63 H63C 109.476 no . . .
C46 C64 H64A 109.471 no . . .
C46 C64 H64B 109.480 no . . .
C46 C64 H64C 109.476 no . . .
H64A C64 H64B 109.461 no . . .
H64A C64 H64C 109.468 no . . .
H64B C64 H64C 109.471 no . . .
C48 C65 H65 106.913 no . . .
C66 C65 H65 106.916 no . . .
C73 C65 H65 106.915 no . . .
C66 C67 H67 119.749 no . . .
C68 C67 H67 119.738 no . . .
C67 C68 H68 118.488 no . . .
C69 C68 H68 118.477 no . . .
C69 C70 H70 118.895 no . . .
C71 C70 H70 118.886 no . . .
C66 C71 H71 119.110 no . . .
C70 C71 H71 119.108 no . . .
C69 C72 H72A 109.467 no . . .
C69 C72 H72B 109.474 no . . .
C69 C72 H72C 109.481 no . . .
H72A C72 H72B 109.467 no . . .
H72A C72 H72C 109.466 no . . .
H72B C72 H72C 109.474 no . . .
C73 C74 H74 118.902 no . . .
C75 C74 H74 118.893 no . . .
C74 C75 H75 118.842 no . . .
C76 C75 H75 118.843 no . . .
C76 C77 H77 119.061 no . . .
C78 C77 H77 119.080 no . . .
C73 C78 H78 119.168 no . . .
C77 C78 H78 119.173 no . . .
C76 C79 H79A 109.472 no . . .
C76 C79 H79B 109.468 no . . .
C76 C79 H79C 109.478 no . . .
H79A C79 H79B 109.464 no . . .
H79A C79 H79C 109.471 no . . .
H79B C79 H79C 109.474 no . . .
Pd1 C81 H81A 50.106 no . . .
Pd1 C81 H81B 164.187 no . . .
C82 C81 H81A 119.999 no . . .
C82 C81 H81B 119.999 no . . .
H81A C81 H81B 120.002 no . . .
Pd1 C82 H82 168.152 no . . .
C81 C82 H82 105.679 no . . .
C83 C82 H82 105.682 no . . .
Pd1 C83 H83 55.007 no . . .
C82 C83 H83 103.111 no . . .
C84 C83 H83 103.102 no . . .
C84 C85 H85 119.990 no . . .
C86 C85 H85 120.009 no . . .
C85 C86 H86 119.998 no . . .
C87 C86 H86 119.996 no . . .
C86 C87 H87 120.000 no . . .
C88 C87 H87 120.007 no . . .
C87 C88 H88 119.997 no . . .
C89 C88 H88 119.996 no . . .
C84 C89 H89 119.999 no . . .
C88 C89 H89 120.005 no . . .
Cl2 C90 H90A 104.965 no . . .
Cl2 C90 H90B 104.974 no . . .
Cl3 C90 H90A 104.968 no . . .
Cl3 C90 H90B 104.975 no . . .
H90A C90 H90B 105.845 no . . .
C92 C91 H91A 109.471 no . . .
C92 C91 H91B 109.473 no . . .
C92 C91 H91C 109.475 no . . .
H91A C91 H91B 109.473 no . . .
H91A C91 H91C 109.464 no . . .
H91B C91 H91C 109.472 no . . .
C91 C92 H92A 108.000 no . . .
C91 C92 H92B 108.007 no . . .
C93 C92 H92A 108.013 no . . .
C93 C92 H92B 108.005 no . . .
H92A C92 H92B 107.238 no . . .
C92 C93 H93A 108.274 no . . .
C92 C93 H93B 108.276 no . . .
C94 C93 H93A 108.281 no . . .
C94 C93 H93B 108.276 no . . .
H93A C93 H93B 107.387 no . . .
C93 C94 H94A 110.173 no . . .
C93 C94 H94B 110.175 no . . .
C95 C94 H94A 110.172 no . . .
C95 C94 H94B 110.169 no . . .
H94A C94 H94B 108.468 no . . .
C94 C95 H95A 108.249 no . . .
C94 C95 H95B 108.245 no . . .
C96 C95 H95A 108.237 no . . .
C96 C95 H95B 108.241 no . . .
H95A C95 H95B 107.364 no . . .
C95 C96 H96A 109.476 no . . .
C95 C96 H96B 109.462 no . . .
C95 C96 H96C 109.475 no . . .
H96A C96 H96B 109.462 no . . .
H96A C96 H96C 109.477 no . . .
H96B C96 H96C 109.475 no . . .
Pd1 H81A C81 104.329 no . . .
Pd1 H83 C83 100.176 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
Cl1 Pd1 C1 N2 114.4(4) no . . . .
Cl1 Pd1 C1 N5 -55.0(4) no . . . .
Cl1 Pd1 C82 C81 -176.75(15) no . . . .
Cl1 Pd1 C82 C83 -3.2(6) no . . . .
Cl1 Pd1 C83 C82 177.5(5) no . . . .
Cl1 Pd1 C83 C84 20.5(10) no . . . .
C1 Pd1 C81 C82 173.2(3) no . . . .
C81 Pd1 C1 N2 -61.2(4) no . . . .
C81 Pd1 C1 N5 129.3(4) no . . . .
C1 Pd1 C82 C81 -10.2(7) no . . . .
C1 Pd1 C82 C83 163.3(3) no . . . .
C82 Pd1 C1 N2 -55.1(6) no . . . .
C82 Pd1 C1 N5 135.5(5) no . . . .
C81 Pd1 C82 C81 -0.0(4) no . . . .
C81 Pd1 C82 C83 173.5(8) no . . . .
C82 Pd1 C81 C82 -0.0(4) no . . . .
C81 Pd1 C83 C82 -4.1(4) no . . . .
C81 Pd1 C83 C84 -161.0(11) no . . . .
C83 Pd1 C81 C82 3.9(4) no . . . .
C82 Pd1 C83 C82 -0.0(5) no . . . .
C82 Pd1 C83 C84 -157.0(14) no . . . .
C83 Pd1 C82 C81 -173.5(9) no . . . .
C83 Pd1 C82 C83 0.0(6) no . . . .
C1 N2 C3 C4 -0.4(5) no . . . .
C3 N2 C1 Pd1 -172.3(4) no . . . .
C3 N2 C1 N5 -0.5(5) no . . . .
C1 N2 C6 C7 -75.5(6) no . . . .
C1 N2 C6 C11 102.1(5) no . . . .
C6 N2 C1 Pd1 14.3(6) no . . . .
C6 N2 C1 N5 -173.9(4) no . . . .
C3 N2 C6 C7 112.2(5) no . . . .
C3 N2 C6 C11 -70.2(7) no . . . .
C6 N2 C3 C4 172.6(4) no . . . .
C1 N5 C4 C3 -1.5(6) no . . . .
C4 N5 C1 Pd1 172.2(4) no . . . .
C4 N5 C1 N2 1.2(5) no . . . .
C1 N5 C43 C44 -65.2(6) no . . . .
C1 N5 C43 C48 117.9(5) no . . . .
C43 N5 C1 Pd1 -13.6(7) no . . . .
C43 N5 C1 N2 175.4(4) no . . . .
C4 N5 C43 C44 108.3(6) no . . . .
C4 N5 C43 C48 -68.6(6) no . . . .
C43 N5 C4 C3 -175.8(4) no . . . .
N2 C3 C4 N5 1.1(5) no . . . .
N2 C6 C7 C8 173.1(5) no . . . .
N2 C6 C7 C12 -8.8(8) no . . . .
N2 C6 C11 C10 -174.5(5) no . . . .
N2 C6 C11 C28 8.4(8) no . . . .
C7 C6 C11 C10 3.0(9) no . . . .
C7 C6 C11 C28 -174.1(5) no . . . .
C11 C6 C7 C8 -4.4(8) no . . . .
C11 C6 C7 C12 173.8(5) no . . . .
C6 C7 C8 C9 2.6(9) no . . . .
C6 C7 C12 C13 173.5(5) no . . . .
C6 C7 C12 C20 -60.4(7) no . . . .
C8 C7 C12 C13 -8.5(8) no . . . .
C8 C7 C12 C20 117.7(6) no . . . .
C12 C7 C8 C9 -175.5(5) no . . . .
C7 C8 C9 C10 0.3(9) no . . . .
C7 C8 C9 C27 -180.0(5) no . . . .
C8 C9 C10 C11 -1.8(9) no . . . .
C27 C9 C10 C11 178.5(6) no . . . .
C9 C10 C11 C6 0.2(9) no . . . .
C9 C10 C11 C28 177.3(5) no . . . .
C6 C11 C28 C29 89.3(6) no . . . .
C6 C11 C28 C36 -143.1(5) no . . . .
C10 C11 C28 C29 -87.8(6) no . . . .
C10 C11 C28 C36 39.9(7) no . . . .
C7 C12 C13 C14 -109.3(5) no . . . .
C7 C12 C13 C18 72.8(7) no . . . .
C7 C12 C20 C21 149.5(4) no . . . .
C7 C12 C20 C25 -32.1(7) no . . . .
C13 C12 C20 C21 -82.0(6) no . . . .
C13 C12 C20 C25 96.4(5) no . . . .
C20 C12 C13 C14 123.9(5) no . . . .
C20 C12 C13 C18 -54.0(6) no . . . .
C12 C13 C14 C15 -178.3(4) no . . . .
C12 C13 C18 C17 179.1(5) no . . . .
C14 C13 C18 C17 1.2(8) no . . . .
C18 C13 C14 C15 -0.3(8) no . . . .
C13 C14 C15 C16 -1.5(9) no . . . .
C14 C15 C16 C17 2.5(8) no . . . .
C14 C15 C16 C19 -178.4(5) no . . . .
C15 C16 C17 C18 -1.6(8) no . . . .
C19 C16 C17 C18 179.3(5) no . . . .
C16 C17 C18 C13 -0.2(9) no . . . .
C12 C20 C21 C22 177.8(5) no . . . .
C12 C20 C25 C24 -179.3(5) no . . . .
C21 C20 C25 C24 -0.9(9) no . . . .
C25 C20 C21 C22 -0.7(8) no . . . .
C20 C21 C22 C23 2.4(11) no . . . .
C21 C22 C23 C24 -2.4(13) no . . . .
C21 C22 C23 C26 177.1(7) no . . . .
C22 C23 C24 C25 0.7(13) no . . . .
C26 C23 C24 C25 -178.7(8) no . . . .
C23 C24 C25 C20 0.9(11) no . . . .
C11 C28 C29 C30 28.5(6) no . . . .
C11 C28 C29 C34 -152.9(4) no . . . .
C11 C28 C36 C37 -91.2(6) no . . . .
C11 C28 C36 C41 88.7(6) no . . . .
C29 C28 C36 C37 36.6(6) no . . . .
C29 C28 C36 C41 -143.5(4) no . . . .
C36 C28 C29 C30 -99.6(5) no . . . .
C36 C28 C29 C34 79.0(6) no . . . .
C28 C29 C30 C31 176.4(4) no . . . .
C28 C29 C34 C33 -176.7(4) no . . . .
C30 C29 C34 C33 2.0(8) no . . . .
C34 C29 C30 C31 -2.2(8) no . . . .
C29 C30 C31 C32 0.2(9) no . . . .
C30 C31 C32 C33 2.2(9) no . . . .
C30 C31 C32 C35 -177.4(5) no . . . .
C31 C32 C33 C34 -2.5(9) no . . . .
C35 C32 C33 C34 177.1(6) no . . . .
C32 C33 C34 C29 0.4(9) no . . . .
C28 C36 C37 C38 178.6(5) no . . . .
C28 C36 C41 C40 -179.2(4) no . . . .
C37 C36 C41 C40 0.7(7) no . . . .
C41 C36 C37 C38 -1.2(8) no . . . .
C36 C37 C38 C39 0.9(10) no . . . .
C37 C38 C39 C40 -0.0(10) no . . . .
C37 C38 C39 C42 -179.6(6) no . . . .
C38 C39 C40 C41 -0.6(9) no . . . .
C42 C39 C40 C41 179.1(5) no . . . .
C39 C40 C41 C36 0.2(8) no . . . .
N5 C43 C44 C45 -178.8(4) no . . . .
N5 C43 C44 C49 -4.1(8) no . . . .
N5 C43 C48 C47 179.8(4) no . . . .
N5 C43 C48 C65 2.6(8) no . . . .
C44 C43 C48 C47 3.1(8) no . . . .
C44 C43 C48 C65 -174.1(5) no . . . .
C48 C43 C44 C45 -2.0(8) no . . . .
C48 C43 C44 C49 172.7(5) no . . . .
C43 C44 C45 C46 0.3(9) no . . . .
C43 C44 C49 C50 -102.8(6) no . . . .
C43 C44 C49 C57 129.3(6) no . . . .
C45 C44 C49 C50 71.8(7) no . . . .
C45 C44 C49 C57 -56.1(7) no . . . .
C49 C44 C45 C46 -174.7(5) no . . . .
C44 C45 C46 C47 0.2(11) no . . . .
C44 C45 C46 C64 177.8(6) no . . . .
C45 C46 C47 C48 0.9(12) no . . . .
C64 C46 C47 C48 -176.7(8) no . . . .
C46 C47 C48 C43 -2.5(10) no . . . .
C46 C47 C48 C65 174.8(7) no . . . .
C43 C48 C65 C66 -148.6(5) no . . . .
C43 C48 C65 C73 85.0(7) no . . . .
C47 C48 C65 C66 34.3(8) no . . . .
C47 C48 C65 C73 -92.1(7) no . . . .
C44 C49 C50 C51 91.7(6) no . . . .
C44 C49 C50 C55 -84.5(7) no . . . .
C44 C49 C57 C58 165.4(5) no . . . .
C44 C49 C57 C62 -18.6(8) no . . . .
C50 C49 C57 C58 40.9(8) no . . . .
C50 C49 C57 C62 -143.1(5) no . . . .
C57 C49 C50 C51 -140.0(5) no . . . .
C57 C49 C50 C55 43.8(7) no . . . .
C49 C50 C51 C52 -177.1(5) no . . . .
C49 C50 C55 C54 176.8(5) no . . . .
C51 C50 C55 C54 0.5(9) no . . . .
C55 C50 C51 C52 -0.7(10) no . . . .
C50 C51 C52 C53 -0.2(11) no . . . .
C51 C52 C53 C54 1.2(11) no . . . .
C51 C52 C53 C56 178.1(6) no . . . .
C52 C53 C54 C55 -1.4(10) no . . . .
C56 C53 C54 C55 -178.3(6) no . . . .
C53 C54 C55 C50 0.5(10) no . . . .
C49 C57 C58 C59 176.7(5) no . . . .
C49 C57 C62 C61 -177.5(6) no . . . .
C58 C57 C62 C61 -1.4(10) no . . . .
C62 C57 C58 C59 0.5(10) no . . . .
C57 C58 C59 C60 1.2(11) no . . . .
C58 C59 C60 C61 -1.9(11) no . . . .
C58 C59 C60 C63 177.0(6) no . . . .
C59 C60 C61 C62 1.0(12) no . . . .
C63 C60 C61 C62 -177.9(7) no . . . .
C60 C61 C62 C57 0.7(12) no . . . .
C48 C65 C66 C67 86.3(8) no . . . .
C48 C65 C66 C71 -97.5(8) no . . . .
C48 C65 C73 C74 23.8(8) no . . . .
C48 C65 C73 C78 -154.0(5) no . . . .
C66 C65 C73 C74 -103.8(7) no . . . .
C66 C65 C73 C78 78.5(8) no . . . .
C73 C65 C66 C67 -148.2(7) no . . . .
C73 C65 C66 C71 28.0(10) no . . . .
C65 C66 C67 C68 -179.1(7) no . . . .
C65 C66 C71 C70 179.2(9) no . . . .
C67 C66 C71 C70 -4.5(17) no . . . .
C71 C66 C67 C68 4.5(14) no . . . .
C66 C67 C68 C69 -0.9(14) no . . . .
C67 C68 C69 C70 -2.8(15) no . . . .
C67 C68 C69 C72 179.9(8) no . . . .
C68 C69 C70 C71 3(2) no . . . .
C72 C69 C70 C71 -179.9(11) no . . . .
C69 C70 C71 C66 1(3) no . . . .
C65 C73 C74 C75 -178.3(6) no . . . .
C65 C73 C78 C77 178.4(6) no . . . .
C74 C73 C78 C77 0.4(12) no . . . .
C78 C73 C74 C75 -0.5(11) no . . . .
C73 C74 C75 C76 -1.5(13) no . . . .
C74 C75 C76 C77 3.3(15) no . . . .
C74 C75 C76 C79 178.6(8) no . . . .
C75 C76 C77 C78 -3.4(17) no . . . .
C79 C76 C77 C78 -178.7(10) no . . . .
C76 C77 C78 C73 1.5(17) no . . . .
Pd1 C81 C82 Pd1 -0.000(12) no . . . .
Pd1 C81 C82 C83 -12.2(13) no . . . .
Pd1 C82 C83 Pd1 0.000(12) no . . . .
Pd1 C82 C83 C84 137(3) no . . . .
C81 C82 C83 Pd1 11.9(16) no . . . .
C81 C82 C83 C84 149(2) no . . . .
Pd1 C83 C84 C85 -107.7(9) no . . . .
Pd1 C83 C84 C89 68.4(12) no . . . .
C82 C83 C84 C85 128(3) no . . . .
C82 C83 C84 C89 -56(3) no . . . .
C83 C84 C85 C86 176.4(8) no . . . .
C83 C84 C89 C88 -175.8(9) no . . . .
C85 C84 C89 C88 0.0(9) no . . . .
C89 C84 C85 C86 -0.0(9) no . . . .
C84 C85 C86 C87 0.0(9) no . . . .
C85 C86 C87 C88 -0.0(11) no . . . .
C86 C87 C88 C89 0.0(14) no . . . .
C87 C88 C89 C84 -0.0(13) no . . . .
C91 C92 C93 C94 173.6(19) no . . . .
C92 C93 C94 C95 -178(3) no . . . .
C93 C94 C95 C96 179(4) 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 3.334(5) no . .
Pd1 C7 3.491(6) no . .
Pd1 C12 3.547(6) no . .
Pd1 C43 3.558(6) no . .
Cl1 N5 3.581(4) no . .
Cl1 C67 3.447(8) no . .
Cl1 C84 3.500(6) no . .
N2 C12 2.867(6) no . .
N2 C20 3.037(7) no . .
N2 C25 3.473(10) no . .
N2 C28 2.870(6) no . .
N2 C29 3.575(6) no . .
N2 C43 3.557(7) no . .
N5 C6 3.525(7) no . .
N5 C49 2.930(8) no . .
N5 C65 2.916(7) no . .
N5 C73 3.468(8) no . .
C1 C7 3.203(8) no . .
C1 C11 3.376(7) no . .
C1 C12 3.322(8) no . .
C1 C44 3.153(9) no . .
C1 C48 3.527(8) no . .
C1 C49 3.222(9) no . .
C3 C7 3.526(7) no . .
C3 C11 3.210(7) no . .
C3 C20 3.339(7) no . .
C3 C25 3.450(9) no . .
C3 C28 3.165(7) no . .
C3 C29 3.310(7) no . .
C3 C43 3.587(9) no . .
C4 C6 3.575(7) no . .
C4 C44 3.473(10) no . .
C4 C48 3.200(8) no . .
C4 C65 3.217(8) no . .
C4 C73 3.156(9) no . .
C4 C78 3.496(12) no . .
C6 C9 2.771(7) no . .
C6 C20 3.077(8) no . .
C6 C25 3.299(10) no . .
C6 C29 3.369(6) no . .
C6 C81 3.448(10) no . .
C7 C10 2.794(7) no . .
C7 C14 3.545(6) no . .
C7 C18 3.270(7) no . .
C7 C25 2.929(10) no . .
C8 C11 2.787(7) no . .
C8 C13 2.927(7) no . .
C8 C18 3.228(8) no . .
C8 C20 3.588(8) no . .
C10 C29 3.359(7) no . .
C10 C30 3.349(9) no . .
C10 C36 2.979(8) no . .
C10 C37 3.388(8) no . .
C11 C30 2.951(9) no . .
C11 C37 3.417(7) no . .
C11 C41 3.338(8) no . .
C11 C81 3.572(9) no . .
C13 C16 2.815(7) no . .
C13 C21 3.210(9) no . .
C13 C25 3.405(9) no . .
C14 C17 2.746(9) no . .
C14 C20 3.584(8) no . .
C15 C18 2.751(8) no . .
C18 C20 3.026(7) no . .
C18 C25 3.465(8) no . .
C20 C23 2.815(14) no . .
C21 C24 2.780(15) no . .
C22 C25 2.739(13) no . .
C22 C78 3.592(15) no . .
C29 C32 2.820(9) no . .
C29 C37 2.976(9) no . .
C30 C33 2.741(9) no . .
C30 C36 3.468(10) no . .
C30 C37 3.527(11) no . .
C31 C34 2.719(11) no . .
C34 C36 3.245(9) no . .
C36 C39 2.806(9) no . .
C37 C40 2.757(11) no . .
C38 C41 2.751(8) no . .
C43 C46 2.763(10) no . .
C43 C50 3.446(8) no . .
C43 C73 3.301(10) no . .
C43 C74 3.595(10) no . .
C44 C47 2.778(9) no . .
C44 C51 3.300(8) no . .
C44 C55 3.247(8) no . .
C44 C62 2.959(11) no . .
C45 C48 2.776(11) no . .
C45 C50 3.104(8) no . .
C45 C55 3.315(8) no . .
C45 C57 3.101(10) no . .
C45 C62 3.166(11) no . .
C47 C66 2.941(12) no . .
C47 C71 3.478(16) no . .
C47 C73 3.339(13) no . .
C47 C74 3.377(13) no . .
C48 C67 3.318(9) no . .
C48 C71 3.483(14) no . .
C48 C74 2.905(11) no . .
C50 C53 2.808(9) no . .
C50 C58 2.984(10) no . .
C51 C54 2.731(11) no . .
C52 C55 2.740(12) no . .
C55 C57 3.044(9) no . .
C55 C58 3.222(9) no . .
C57 C60 2.826(11) no . .
C58 C61 2.716(9) no . .
C59 C62 2.751(10) no . .
C66 C69 2.809(9) no . .
C66 C74 3.517(9) no . .
C66 C78 3.227(14) no . .
C67 C70 2.697(15) no . .
C68 C71 2.676(13) no . .
C71 C73 2.945(13) no . .
C71 C78 3.545(18) no . .
C73 C76 2.852(14) no . .
C74 C77 2.703(19) no . .
C75 C78 2.716(13) no . .
C82 C85 3.447(9) no . .
C82 C89 3.428(10) no . .
C83 C86 3.518(12) no . .
C84 C87 2.780(8) no . .
C85 C88 2.780(12) no . .
C86 C89 2.780(9) no . .
C93 C96 3.51(4) no . .
Cl1 C90 3.56(3) no . .
C15 C42 3.539(10) no . 2_565
C22 C59 3.417(11) no . 1_655
C26 C54 3.591(13) no . 1_655
C33 C75 3.549(13) no . 2_566
C42 C15 3.539(10) no . 2_565
C54 C26 3.591(13) no . 1_455
C59 C22 3.417(11) no . 1_455
C72 C75 3.546(16) no . 2_656
C75 C33 3.549(13) no . 2_566
C75 C72 3.546(16) no . 2_656
C90 Cl1 3.56(3) no . .
Pd1 H12 2.7479 no . .
Pd1 H49 3.3086 no . .
Pd1 H62 3.3551 no . .
Cl1 H12 2.7960 no . .
Cl1 H14 2.9781 no . .
Cl1 H21 3.4038 no . .
Cl1 H65 3.3207 no . .
Cl1 H67 2.5779 no . .
N2 H4 3.1074 no . .
N2 H12 2.6709 no . .
N2 H25 3.5672 no . .
N2 H28 2.4082 no . .
N2 H49 3.2344 no . .
N2 H81A 2.8253 no . .
N5 H3 3.1142 no . .
N5 H28 3.4462 no . .
N5 H49 2.4302 no . .
N5 H51 3.2091 no . .
N5 H65 2.5154 no . .
N5 H81A 3.5480 no . .
C1 H3 3.1808 no . .
C1 H4 3.1776 no . .
C1 H12 2.7077 no . .
C1 H28 3.0148 no . .
C1 H49 2.4667 no . .
C1 H65 3.2754 no . .
C3 H28 2.6219 no . .
C3 H34 3.5999 no . .
C3 H51 3.4132 no . .
C4 H28 3.2509 no . .
C4 H49 3.2156 no . .
C4 H51 2.9546 no . .
C4 H65 2.8128 no . .
C6 H3 2.8300 no . .
C6 H8 3.2443 no . .
C6 H10 3.2402 no . .
C6 H12 2.7161 no . .
C6 H25 3.0314 no . .
C6 H28 2.5888 no . .
C6 H30 3.4302 no . .
C6 H81A 2.6944 no . .
C7 H18 3.1974 no . .
C7 H25 2.6340 no . .
C7 H81A 3.2350 no . .
C8 H10 3.2483 no . .
C8 H12 3.1891 no . .
C8 H18 3.1211 no . .
C8 H25 3.1830 no . .
C8 H27A 2.7622 no . .
C8 H27B 2.7534 no . .
C8 H27C 3.3087 no . .
C9 H30 3.5509 no . .
C10 H8 3.2453 no . .
C10 H27A 3.1262 no . .
C10 H27B 3.1303 no . .
C10 H27C 2.5498 no . .
C10 H28 3.2945 no . .
C10 H30 2.7075 no . .
C10 H37 3.3516 no . .
C11 H3 3.3295 no . .
C11 H30 2.6309 no . .
C11 H37 3.4868 no . .
C11 H41 3.3491 no . .
C11 H81A 2.9899 no . .
C12 H8 2.7160 no . .
C12 H14 2.6598 no . .
C12 H18 2.7012 no . .
C12 H21 2.6345 no . .
C12 H25 2.7193 no . .
C13 H8 2.5520 no . .
C13 H15 3.2629 no . .
C13 H17 3.2516 no . .
C13 H21 3.2090 no . .
C13 H25 3.5106 no . .
C14 H8 3.4063 no . .
C14 H12 2.5159 no . .
C14 H18 3.2390 no . .
C14 H21 3.5977 no . .
C14 H85 3.1183 no . .
C14 H83 3.3673 no . .
C15 H17 3.2324 no . .
C15 H19A 2.7898 no . .
C15 H19B 2.8002 no . .
C15 H19C 3.3226 no . .
C15 H85 3.3266 no . .
C16 H14 3.2658 no . .
C16 H18 3.2693 no . .
C17 H8 3.4927 no . .
C17 H15 3.2345 no . .
C17 H19A 3.1461 no . .
C17 H19B 3.1266 no . .
C17 H19C 2.5480 no . .
C18 H8 2.6241 no . .
C18 H12 3.3131 no . .
C18 H14 3.2386 no . .
C18 H25 3.4174 no . .
C19 H15 2.7019 no . .
C19 H17 2.6538 no . .
C20 H3 3.4438 no . .
C20 H18 2.8545 no . .
C20 H22 3.2545 no . .
C20 H24 3.2702 no . .
C21 H12 2.5401 no . .
C21 H25 3.2561 no . .
C21 H65 3.2376 no . .
C21 H78 3.3814 no . .
C22 H24 3.2258 no . .
C22 H26A 3.0851 no . .
C22 H26B 3.0605 no . .
C22 H26C 2.4587 no . .
C22 H78 2.7203 no . .
C23 H21 3.2854 no . .
C23 H25 3.2677 no . .
C23 H78 3.3466 no . .
C24 H3 3.4389 no . .
C24 H22 3.2211 no . .
C24 H26A 2.8098 no . .
C24 H26B 2.8409 no . .
C24 H26C 3.3334 no . .
C25 H3 3.1690 no . .
C25 H12 3.2706 no . .
C25 H18 2.9031 no . .
C25 H21 3.2620 no . .
C26 H22 2.5513 no . .
C26 H24 2.7525 no . .
C26 H77 3.4112 no . .
C26 H78 3.5150 no . .
C27 H8 2.6575 no . .
C27 H10 2.6555 no . .
C28 H3 3.2133 no . .
C28 H10 2.6872 no . .
C28 H30 2.7289 no . .
C28 H34 2.6535 no . .
C28 H37 2.7294 no . .
C28 H41 2.6402 no . .
C28 H51 3.5872 no . .
C28 H81A 3.5847 no . .
C29 H3 2.9276 no . .
C29 H10 3.3897 no . .
C29 H31 3.2499 no . .
C29 H33 3.2783 no . .
C29 H37 2.7010 no . .
C30 H3 3.3887 no . .
C30 H10 3.3393 no . .
C30 H28 3.2619 no . .
C30 H34 3.2208 no . .
C30 H37 2.9152 no . .
C31 H33 3.2039 no . .
C31 H35A 2.7676 no . .
C31 H35B 2.7971 no . .
C31 H35C 3.3106 no . .
C32 H30 3.2580 no . .
C32 H34 3.2488 no . .
C33 H31 3.1999 no . .
C33 H35A 3.1331 no . .
C33 H35B 3.1110 no . .
C33 H35C 2.5460 no . .
C34 H3 3.1880 no . .
C34 H28 2.5951 no . .
C34 H30 3.2240 no . .
C34 H37 3.4558 no . .
C34 H51 3.4008 no . .
C35 H31 2.6752 no . .
C35 H33 2.6442 no . .
C36 H10 2.6860 no . .
C36 H34 3.2175 no . .
C36 H38 3.2619 no . .
C36 H40 3.2676 no . .
C37 H10 2.7308 no . .
C37 H28 3.2902 no . .
C37 H41 3.2458 no . .
C38 H40 3.2329 no . .
C38 H42A 2.7581 no . .
C38 H42B 2.7795 no . .
C38 H42C 3.3102 no . .
C39 H37 3.2633 no . .
C39 H41 3.2588 no . .
C40 H38 3.2316 no . .
C40 H42A 3.1443 no . .
C40 H42B 3.1296 no . .
C40 H42C 2.5607 no . .
C40 H58 3.2021 no . .
C41 H28 2.5386 no . .
C41 H37 3.2467 no . .
C41 H49 3.5177 no . .
C41 H58 3.1138 no . .
C41 H81A 3.5854 no . .
C41 H81B 3.1802 no . .
C42 H38 2.6670 no . .
C42 H40 2.6654 no . .
C43 H4 2.8036 no . .
C43 H45 3.2373 no . .
C43 H47 3.2349 no . .
C43 H49 2.6073 no . .
C43 H51 3.5967 no . .
C43 H62 3.4949 no . .
C43 H65 2.6239 no . .
C43 H74 3.2848 no . .
C44 H51 3.3699 no . .
C44 H55 3.2877 no . .
C44 H62 2.6173 no . .
C45 H47 3.2154 no . .
C45 H49 3.3119 no . .
C45 H55 3.0675 no . .
C45 H62 2.7241 no . .
C45 H64A 2.7907 no . .
C45 H64B 2.7831 no . .
C45 H64C 3.3089 no . .
C46 H74 3.5014 no . .
C47 H45 3.2171 no . .
C47 H64A 3.1349 no . .
C47 H64B 3.1154 no . .
C47 H64C 2.5311 no . .
C47 H65 3.2704 no . .
C47 H71 3.5277 no . .
C47 H74 2.7515 no . .
C48 H4 3.2303 no . .
C48 H67 3.3190 no . .
C48 H71 3.5812 no . .
C48 H74 2.5921 no . .
C49 H41 3.2642 no . .
C49 H45 2.6468 no . .
C49 H51 2.6682 no . .
C49 H55 2.6911 no . .
C49 H58 2.6487 no . .
C49 H62 2.7295 no . .
C50 H45 3.0478 no . .
C50 H52 3.2653 no . .
C50 H54 3.2451 no . .
C50 H58 2.6742 no . .
C51 H28 3.4848 no . .
C51 H34 3.2444 no . .
C51 H49 2.5626 no . .
C51 H55 3.2178 no . .
C51 H58 3.5001 no . .
C52 H34 3.4757 no . .
C52 H54 3.2264 no . .
C52 H56A 3.1261 no . .
C52 H56B 3.1428 no . .
C52 H56C 2.5655 no . .
C53 H51 3.2516 no . .
C53 H55 3.2583 no . .
C54 H52 3.2290 no . .
C54 H56A 2.7441 no . .
C54 H56B 2.7637 no . .
C54 H56C 3.3013 no . .
C55 H45 2.9093 no . .
C55 H49 3.2965 no . .
C55 H51 3.2159 no . .
C55 H58 2.9309 no . .
C56 H52 2.6757 no . .
C56 H54 2.6562 no . .
C57 H41 3.2901 no . .
C57 H45 2.8628 no . .
C57 H55 2.7782 no . .
C57 H59 3.2670 no . .
C57 H61 3.2532 no . .
C58 H40 3.1798 no . .
C58 H41 2.8987 no . .
C58 H49 2.8435 no . .
C58 H55 2.9888 no . .
C58 H62 3.2306 no . .
C59 H40 3.2909 no . .
C59 H61 3.2124 no . .
C59 H63A 3.1357 no . .
C59 H63B 3.1735 no . .
C59 H63C 2.5745 no . .
C60 H58 3.2571 no . .
C60 H62 3.2648 no . .
C61 H59 3.2132 no . .
C61 H63A 2.8001 no . .
C61 H63B 2.7721 no . .
C61 H63C 3.3085 no . .
C61 H89 3.5760 no . .
C62 H45 2.9290 no . .
C62 H49 3.0366 no . .
C62 H58 3.2239 no . .
C63 H59 2.6845 no . .
C63 H61 2.6711 no . .
C64 H45 2.6743 no . .
C64 H47 2.6258 no . .
C65 H4 3.1468 no . .
C65 H47 2.6632 no . .
C65 H67 2.6350 no . .
C65 H71 2.7347 no . .
C65 H74 2.7516 no . .
C65 H78 2.6347 no . .
C66 H47 2.6040 no . .
C66 H68 3.2309 no . .
C66 H70 3.2370 no . .
C66 H78 3.1619 no . .
C67 H47 3.4235 no . .
C67 H65 2.5646 no . .
C67 H71 3.1911 no . .
C68 H70 3.1562 no . .
C68 H72A 3.1040 no . .
C68 H72B 3.1457 no . .
C68 H72C 2.5675 no . .
C69 H67 3.2392 no . .
C69 H71 3.2248 no . .
C70 H68 3.1570 no . .
C70 H72A 2.8443 no . .
C70 H72B 2.7664 no . .
C70 H72C 3.3209 no . .
C71 H47 2.8224 no . .
C71 H65 3.2743 no . .
C71 H67 3.1975 no . .
C72 H68 2.6327 no . .
C72 H70 2.6914 no . .
C73 H4 2.6613 no . .
C73 H47 3.4158 no . .
C73 H71 2.6327 no . .
C73 H75 3.2773 no . .
C73 H77 3.2712 no . .
C74 H4 2.8830 no . .
C74 H47 3.4775 no . .
C74 H65 3.2644 no . .
C74 H71 3.0047 no . .
C74 H78 3.1961 no . .
C75 H4 3.4235 no . .
C75 H77 3.1666 no . .
C75 H79A 2.7239 no . .
C75 H79B 2.7588 no . .
C75 H79C 3.2627 no . .
C76 H74 3.2364 no . .
C76 H78 3.2732 no . .
C77 H4 3.5098 no . .
C77 H75 3.1710 no . .
C77 H79A 3.1589 no . .
C77 H79B 3.0752 no . .
C77 H79C 2.5462 no . .
C78 H4 2.9911 no . .
C78 H22 3.2742 no . .
C78 H65 2.5985 no . .
C78 H71 3.2611 no . .
C78 H74 3.1934 no . .
C79 H75 2.6288 no . .
C79 H77 2.6444 no . .
C81 H41 3.1769 no . .
C81 H49 3.5152 no . .
C82 H85 3.4302 no . .
C82 H89 3.3980 no . .
C83 H14 3.5000 no . .
C83 H85 2.3911 no . .
C83 H89 2.6500 no . .
C83 H81B 3.2873 no . .
C84 H86 3.2650 no . .
C84 H88 3.2650 no . .
C84 H82 2.7710 no . .
C85 H14 3.1070 no . .
C85 H15 3.5992 no . .
C85 H87 3.2649 no . .
C85 H89 3.2651 no . .
C85 H83 2.2833 no . .
C86 H88 3.2649 no . .
C86 H83 3.5917 no . .
C87 H85 3.2650 no . .
C87 H89 3.2651 no . .
C88 H86 3.2649 no . .
C89 H85 3.2650 no . .
C89 H87 3.2650 no . .
C89 H82 3.5663 no . .
C89 H83 2.9489 no . .
C91 H93A 2.9674 no . .
C91 H93B 3.0601 no . .
C92 H94A 2.9274 no . .
C92 H94B 2.9549 no . .
C93 H91A 2.9993 no . .
C93 H91B 3.1654 no . .
C93 H95A 2.5142 no . .
C93 H95B 2.5023 no . .
C94 H92A 2.8410 no . .
C94 H92B 2.9308 no . .
C94 H96A 2.3936 no . .
C94 H96B 2.3189 no . .
C94 H96C 2.9724 no . .
C95 H93A 2.5782 no . .
C95 H93B 2.6057 no . .
C96 H94A 2.4006 no . .
C96 H94B 2.4090 no . .
H3 H4 2.4616 no . .
H3 H25 3.3357 no . .
H3 H28 2.8893 no . .
H3 H34 3.3906 no . .
H4 H51 3.0262 no . .
H4 H65 2.9777 no . .
H4 H74 3.2297 no . .
H4 H78 3.3972 no . .
H8 H12 3.4047 no . .
H8 H18 2.6451 no . .
H8 H25 3.5150 no . .
H8 H27A 2.7054 no . .
H8 H27B 2.6902 no . .
H8 H27C 3.5899 no . .
H10 H27A 3.3191 no . .
H10 H27B 3.3152 no . .
H10 H27C 2.3314 no . .
H10 H28 3.5691 no . .
H10 H30 2.7393 no . .
H10 H37 2.6532 no . .
H12 H14 2.2895 no . .
H12 H21 2.3650 no . .
H12 H25 3.5640 no . .
H12 H81A 3.5284 no . .
H12 H83 3.0667 no . .
H14 H15 2.3236 no . .
H14 H21 3.4959 no . .
H14 H85 2.6418 no . .
H14 H83 2.6288 no . .
H15 H19A 2.7530 no . .
H15 H19B 2.7581 no . .
H15 H85 3.0502 no . .
H15 H86 3.2762 no . .
H17 H18 2.3115 no . .
H17 H19A 3.3336 no . .
H17 H19B 3.2976 no . .
H17 H19C 2.3218 no . .
H18 H25 2.7255 no . .
H21 H22 2.3371 no . .
H21 H65 2.8452 no . .
H21 H67 3.0098 no . .
H21 H78 3.4815 no . .
H22 H26A 3.2467 no . .
H22 H26B 3.1873 no . .
H22 H26C 2.1895 no . .
H22 H65 3.5250 no . .
H22 H78 2.3329 no . .
H24 H25 2.3290 no . .
H24 H26A 2.7952 no . .
H24 H26B 2.8397 no . .
H26A H77 2.9722 no . .
H26C H77 3.0333 no . .
H26C H78 3.0470 no . .
H28 H30 3.5430 no . .
H28 H34 2.4185 no . .
H28 H37 3.5907 no . .
H28 H41 2.3383 no . .
H28 H49 2.8481 no . .
H28 H51 2.6862 no . .
H28 H81A 3.2580 no . .
H30 H31 2.3137 no . .
H30 H37 3.0037 no . .
H31 H35A 2.7133 no . .
H31 H35B 2.7426 no . .
H33 H34 2.3269 no . .
H33 H35A 3.3332 no . .
H33 H35B 3.2777 no . .
H33 H35C 2.3221 no . .
H34 H51 2.5626 no . .
H34 H52 3.0325 no . .
H37 H38 2.3242 no . .
H38 H42A 2.6956 no . .
H38 H42B 2.7294 no . .
H38 H42C 3.5963 no . .
H40 H41 2.3268 no . .
H40 H42A 3.3413 no . .
H40 H42B 3.3113 no . .
H40 H42C 2.3442 no . .
H40 H58 2.6906 no . .
H40 H59 2.9020 no . .
H41 H49 2.6228 no . .
H41 H51 3.4384 no . .
H41 H58 2.5136 no . .
H41 H81A 2.9451 no . .
H41 H81B 2.7534 no . .
H45 H49 3.5819 no . .
H45 H55 2.4278 no . .
H45 H62 2.6919 no . .
H45 H64A 2.7280 no . .
H45 H64B 2.7333 no . .
H45 H64C 3.5982 no . .
H47 H64A 3.2929 no . .
H47 H64B 3.2851 no . .
H47 H64C 2.2866 no . .
H47 H65 3.5279 no . .
H47 H71 2.8870 no . .
H47 H74 2.9110 no . .
H49 H51 2.3505 no . .
H49 H55 3.5876 no . .
H49 H58 2.8629 no . .
H49 H62 3.1949 no . .
H49 H81A 2.8980 no . .
H51 H52 2.3204 no . .
H52 H56A 3.3292 no . .
H52 H56B 3.3428 no . .
H52 H56C 2.3608 no . .
H54 H55 2.3109 no . .
H54 H56A 2.6884 no . .
H54 H56B 2.7078 no . .
H54 H56C 3.5878 no . .
H55 H58 2.9394 no . .
H58 H59 2.3024 no . .
H59 H63A 3.3250 no . .
H59 H63B 3.3645 no . .
H59 H63C 2.3615 no . .
H61 H62 2.3224 no . .
H61 H63A 2.7606 no . .
H61 H63B 2.6937 no . .
H61 H63C 3.5944 no . .
H61 H89 2.9591 no . .
H62 H89 3.3806 no . .
H65 H67 2.3788 no . .
H65 H71 3.5587 no . .
H65 H74 3.5496 no . .
H65 H78 2.4376 no . .
H67 H68 2.3091 no . .
H68 H72A 3.2601 no . .
H68 H72B 3.3268 no . .
H68 H72C 2.3256 no . .
H70 H71 2.2756 no . .
H70 H72A 2.8205 no . .
H70 H72B 2.6822 no . .
H71 H74 3.1670 no . .
H71 H78 3.5791 no . .
H74 H75 2.3181 no . .
H75 H79A 2.6469 no . .
H75 H79B 2.7207 no . .
H75 H79C 3.5541 no . .
H77 H78 2.3302 no . .
H77 H79A 3.3661 no . .
H77 H79B 3.2408 no . .
H77 H79C 2.3271 no . .
H85 H86 2.3400 no . .
H85 H83 2.2225 no . .
H86 H87 2.3399 no . .
H87 H88 2.3400 no . .
H88 H89 2.3400 no . .
H89 H82 3.5198 no . .
H89 H83 3.2867 no . .
H91A H92A 3.0383 no . .
H91A H92B 2.6615 no . .
H91A H93A 3.1117 no . .
H91A H93B 2.8826 no . .
H91B H92A 2.5261 no . .
H91B H92B 3.0334 no . .
H91B H93A 2.9670 no . .
H91B H93B 3.5090 no . .
H91C H92A 2.6377 no . .
H91C H92B 2.5073 no . .
H92A H93A 2.4474 no . .
H92A H93B 2.8880 no . .
H92A H94A 2.6983 no . .
H92A H94B 3.1413 no . .
H92B H93A 2.8882 no . .
H92B H93B 2.3741 no . .
H92B H94A 3.2365 no . .
H92B H94B 2.8224 no . .
H93A H94A 2.4897 no . .
H93A H94B 2.9503 no . .
H93A H95A 2.7921 no . .
H93A H95B 2.2871 no . .
H93B H94A 2.9509 no . .
H93B H94B 2.4677 no . .
H93B H95A 2.3292 no . .
H93B H95B 2.8194 no . .
H94A H95A 2.7203 no . .
H94A H95B 2.2034 no . .
H94A H96A 2.7780 no . .
H94A H96B 2.1612 no . .
H94A H96C 3.2708 no . .
H94B H95A 2.1950 no . .
H94B H95B 2.7201 no . .
H94B H96A 2.2538 no . .
H94B H96B 2.6748 no . .
H94B H96C 3.3180 no . .
H95A H96A 2.0220 no . .
H95A H96B 2.6035 no . .
H95A H96C 2.0650 no . .
H95B H96A 2.6013 no . .
H95B H96B 2.0910 no . .
H95B H96C 1.9979 no . .
H81A H82 2.6950 no . .
H81B H82 2.0621 no . .
H81B H83 3.5705 no . .
H82 H83 2.5136 no . .
Cl1 H87 2.8665 no . 2_655
Cl1 H90A 3.1201 no . .
Cl1 H90B 3.0397 no . .
Cl2 H15 3.4767 no . 2_655
Cl2 H19A 3.3120 no . 2_655
Cl2 H86 2.9982 no . 2_655
Cl3 H19B 3.1815 no . 2_655
Cl3 H61 3.5221 no . .
Cl3 H62 2.9969 no . .
Cl3 H64A 3.4774 no . .
Cl3 H89 3.1500 no . .
Cl3 H92B 3.4158 no . 2_556
Cl3 H94B 2.7594 no . 2_556
C3 H56C 2.8145 no . 2_566
C4 H56C 3.0332 no . 2_566
C7 H17 3.4857 no . 2_665
C8 H17 2.7477 no . 2_665
C9 H17 2.9672 no . 2_665
C10 H96B 3.3858 no . 2_566
C13 H42A 3.4381 no . 2_565
C13 H63C 3.3056 no . 1_655
C14 H42A 2.9737 no . 2_565
C14 H63C 3.3659 no . 1_655
C14 H87 3.4899 no . 2_655
C15 H42A 2.8827 no . 2_565
C15 H42B 3.5174 no . 2_565
C15 H63C 3.3800 no . 1_655
C15 H88 3.2184 no . 2_655
C16 H42A 3.2503 no . 2_565
C16 H42B 3.5367 no . 2_565
C16 H42C 3.4464 no . 2_565
C16 H63C 3.3677 no . 1_655
C17 H8 3.4483 no . 2_665
C17 H18 3.1426 no . 2_665
C17 H25 3.4556 no . 2_665
C17 H27B 2.9598 no . 2_665
C17 H42C 3.5521 no . 2_565
C17 H63C 3.2589 no . 1_655
C18 H17 3.4688 no . 2_665
C18 H18 3.1367 no . 2_665
C18 H27B 3.4082 no . 2_665
C18 H63C 3.2301 no . 1_655
C19 H30 3.1943 no . 2_665
C19 H31 3.3125 no . 2_665
C19 H96A 3.4491 no . 1_654
C21 H59 3.2381 no . 1_655
C21 H63C 3.4619 no . 1_655
C22 H59 2.8700 no . 1_655
C22 H91A 3.5356 no . 2_656
C23 H56B 3.3370 no . 2_566
C23 H58 3.5496 no . 1_655
C23 H59 3.1288 no . 1_655
C24 H42C 3.4929 no . 1_655
C24 H56A 3.4273 no . 2_566
C24 H56B 3.4690 no . 2_566
C26 H54 3.5703 no . 1_655
C26 H56B 3.0609 no . 2_566
C26 H58 3.1596 no . 1_655
C26 H79C 3.1176 no . 2_666
C27 H17 3.2016 no . 2_665
C27 H40 3.3383 no . 2_565
C27 H59 3.5235 no . 2_565
C27 H81B 2.8340 no . 2_565
C27 H82 3.4338 no . 2_565
C30 H19C 3.1256 no . 2_665
C30 H94A 3.3240 no . 2_566
C30 H96B 3.3309 no . 2_566
C31 H19C 3.4552 no . 2_665
C31 H56A 3.4908 no . 2_566
C31 H94A 3.1307 no . 2_566
C32 H56A 3.3362 no . 2_566
C33 H56A 3.4876 no . 2_566
C33 H74 3.4384 no . 2_566
C33 H75 2.8403 no . 2_566
C34 H75 2.8024 no . 2_566
C35 H64A 3.4466 no . 1_565
C35 H64B 3.3348 no . 2_566
C36 H79B 3.5885 no . 2_566
C37 H72C 3.3141 no . 1_465
C37 H79A 3.4288 no . 2_566
C37 H96B 3.2016 no . 2_566
C38 H72A 3.5637 no . 1_465
C38 H72C 3.2686 no . 1_465
C38 H79A 3.1787 no . 2_566
C38 H85 3.4204 no . 2_565
C39 H27A 3.4693 no . 2_565
C39 H79A 3.0877 no . 2_566
C40 H27A 2.7715 no . 2_565
C40 H79A 3.2382 no . 2_566
C40 H79B 3.5324 no . 2_566
C41 H27A 3.2645 no . 2_565
C41 H79A 3.4928 no . 2_566
C41 H79B 3.3292 no . 2_566
C42 H8 3.4995 no . 2_565
C42 H85 3.3790 no . 2_565
C43 H90A 3.5493 no . .
C44 H90A 3.5948 no . .
C45 H35C 3.3048 no . 2_566
C45 H90A 3.2782 no . .
C45 H92B 3.4559 no . 2_556
C46 H35C 3.3195 no . 2_566
C46 H90A 2.9515 no . .
C47 H90A 2.9282 no . .
C48 H90A 3.2858 no . .
C51 H33 3.4763 no . 2_566
C51 H79B 3.1148 no . 2_566
C52 H33 3.2280 no . 2_566
C52 H79B 2.9240 no . 2_566
C53 H33 3.4792 no . 2_566
C53 H79B 3.4910 no . 2_566
C54 H26B 3.4717 no . 1_455
C54 H26C 2.9726 no . 1_455
C54 H35B 3.2255 no . 2_566
C54 H35C 3.4839 no . 2_566
C55 H26B 3.4640 no . 1_455
C55 H26C 3.0736 no . 1_455
C55 H35C 3.4589 no . 2_566
C55 H91C 3.3735 no . 2_556
C56 H3 2.8744 no . 2_566
C56 H24 3.5690 no . 2_566
C56 H26A 3.0908 no . 2_566
C56 H77 3.5650 no . 2_566
C58 H26B 3.3578 no . 1_455
C58 H91A 3.4968 no . 2_556
C59 H22 3.3204 no . 1_455
C59 H27A 3.5608 no . 2_565
C59 H27B 3.2722 no . 2_565
C59 H91A 3.3764 no . 2_556
C60 H27B 3.4327 no . 2_565
C60 H91A 3.3668 no . 2_556
C60 H93B 3.2095 no . 2_556
C61 H91A 3.4860 no . 2_556
C61 H92B 3.5957 no . 2_556
C61 H93B 2.7978 no . 2_556
C62 H92B 3.4407 no . 2_556
C62 H93B 3.5902 no . 2_556
C63 H27B 3.3270 no . 2_565
C63 H88 3.3122 no . 2_555
C63 H93B 3.3459 no . 2_556
C64 H35A 3.3784 no . 1_545
C64 H35C 3.5396 no . 2_566
C66 H91B 3.4174 no . 2_656
C67 H91B 3.3186 no . 2_656
C68 H86 3.4567 no . 2_655
C68 H91B 3.2006 no . 2_656
C68 H93A 2.8347 no . 2_656
C69 H91B 3.1803 no . 2_656
C69 H92A 3.5625 no . 2_656
C69 H93A 3.1962 no . 2_656
C70 H70 3.4088 no . 2_656
C70 H71 2.9574 no . 2_656
C70 H91B 3.1651 no . 2_656
C71 H70 2.9399 no . 2_656
C71 H71 3.4545 no . 2_656
C71 H91B 3.2734 no . 2_656
C72 H37 3.5077 no . 1_645
C72 H38 3.4704 no . 1_645
C72 H75 3.1271 no . 2_656
C72 H92A 3.3009 no . 2_656
C72 H93A 3.2066 no . 2_656
C72 H94A 3.4041 no . 2_656
C74 H33 3.2468 no . 2_566
C74 H70 3.5903 no . 2_656
C74 H72A 3.5140 no . 2_656
C75 H33 3.1999 no . 2_566
C75 H34 3.2979 no . 2_566
C75 H72A 2.8215 no . 2_656
C75 H72B 3.3894 no . 2_656
C76 H52 3.5003 no . 2_566
C76 H72A 3.3122 no . 2_656
C77 H56B 3.4439 no . 2_566
C77 H56C 3.3764 no . 2_566
C79 H26B 3.1388 no . 2_666
C79 H72A 3.5911 no . 2_656
C81 H27A 3.4671 no . 2_565
C81 H27C 2.9882 no . 2_565
C82 H27C 3.1735 no . 2_565
C82 H96C 3.0734 no . 1_554
C83 H96C 3.1543 no . 1_554
C84 H95B 3.2306 no . 1_554
C84 H96C 3.1887 no . 1_554
C85 H38 3.1811 no . 2_565
C85 H42A 3.5662 no . 2_565
C85 H95B 3.5166 no . 1_554
C86 H68 2.9908 no . 2_655
C87 H67 3.5986 no . 2_655
C87 H68 3.2057 no . 2_655
C88 H15 3.3454 no . 2_655
C88 H63A 3.3243 no . 2_555
C88 H90B 3.2873 no . .
C88 H95B 3.4781 no . 1_554
C89 H90B 3.0584 no . .
C89 H95A 3.3851 no . 1_554
C89 H95B 3.2096 no . 1_554
C89 H96C 3.2578 no . 1_554
C90 H62 3.4879 no . .
C90 H86 3.4662 no . 2_655
C90 H89 3.4947 no . .
C91 H22 3.3678 no . 2_656
C91 H45 3.5372 no . 2_556
C91 H55 3.1316 no . 2_556
C92 H45 3.5090 no . 2_556
C92 H72B 3.4340 no . 2_656
C93 H61 3.3743 no . 2_556
C93 H63A 3.5160 no . 2_556
C93 H68 3.4030 no . 2_656
C93 H72C 3.3483 no . 2_656
C94 H31 3.5810 no . 2_566
C94 H72C 3.3703 no . 2_656
C96 H10 3.4028 no . 2_566
C96 H19B 3.5090 no . 1_456
C96 H27C 3.5298 no . 2_566
C96 H37 3.3411 no . 2_566
C96 H63B 3.3736 no . 1_556
C96 H82 3.1530 no . 1_556
H3 C56 2.8744 no . 2_566
H3 H56A 2.7228 no . 2_566
H3 H56B 3.4705 no . 2_566
H3 H56C 2.1922 no . 2_566
H4 H52 3.1023 no . 2_566
H4 H56C 2.6808 no . 2_566
H8 C17 3.4483 no . 2_665
H8 C42 3.4995 no . 2_565
H8 H17 2.6553 no . 2_665
H8 H18 3.2512 no . 2_665
H8 H42A 3.0599 no . 2_565
H8 H42C 3.1417 no . 2_565
H10 C96 3.4028 no . 2_566
H10 H96B 2.6477 no . 2_566
H10 H96C 3.4295 no . 2_566
H10 H82 3.1701 no . 2_565
H14 H42A 3.2736 no . 2_565
H14 H87 2.8976 no . 2_655
H15 Cl2 3.4767 no . 2_655
H15 C88 3.3454 no . 2_655
H15 H42A 3.1537 no . 2_565
H15 H42B 3.5454 no . 2_565
H15 H87 3.5833 no . 2_655
H15 H88 2.7408 no . 2_655
H15 H90B 3.2557 no . 2_655
H17 C7 3.4857 no . 2_665
H17 C8 2.7477 no . 2_665
H17 C9 2.9672 no . 2_665
H17 C18 3.4688 no . 2_665
H17 C27 3.2016 no . 2_665
H17 H8 2.6553 no . 2_665
H17 H18 2.7345 no . 2_665
H17 H25 2.8124 no . 2_665
H17 H27B 2.5601 no . 2_665
H18 C17 3.1426 no . 2_665
H18 C18 3.1367 no . 2_665
H18 H8 3.2512 no . 2_665
H18 H17 2.7345 no . 2_665
H18 H18 2.7293 no . 2_665
H18 H27B 3.3684 no . 2_665
H19A Cl2 3.3120 no . 2_655
H19A H30 3.5607 no . 2_665
H19A H31 3.1136 no . 2_665
H19A H42B 3.0240 no . 2_565
H19A H42C 3.5615 no . 2_565
H19B Cl3 3.1815 no . 2_655
H19B C96 3.5090 no . 1_654
H19B H30 3.2777 no . 2_665
H19B H31 3.2259 no . 2_665
H19B H63B 3.4411 no . 1_655
H19B H94B 3.0675 no . 1_654
H19B H96A 2.6609 no . 1_654
H19B H96B 3.5788 no . 1_654
H19C C30 3.1256 no . 2_665
H19C C31 3.4552 no . 2_665
H19C H25 3.0013 no . 2_665
H19C H30 2.3785 no . 2_665
H19C H31 3.0406 no . 2_665
H19C H96A 3.4460 no . 1_654
H21 H63C 3.3181 no . 1_655
H22 C59 3.3204 no . 1_655
H22 C91 3.3678 no . 2_656
H22 H59 3.0289 no . 1_655
H22 H91A 2.6695 no . 2_656
H22 H91B 3.3258 no . 2_656
H24 C56 3.5690 no . 2_566
H24 H42B 3.5495 no . 1_655
H24 H42C 3.1007 no . 1_655
H24 H56A 3.0955 no . 2_566
H24 H56B 3.2926 no . 2_566
H25 C17 3.4556 no . 2_665
H25 H17 2.8124 no . 2_665
H25 H19C 3.0013 no . 2_665
H25 H42C 3.5885 no . 1_655
H26A C56 3.0908 no . 2_566
H26A H56A 3.3858 no . 2_566
H26A H56B 2.1924 no . 2_566
H26A H56C 3.3843 no . 2_566
H26A H79C 2.9111 no . 2_666
H26B C54 3.4717 no . 1_655
H26B C55 3.4640 no . 1_655
H26B C58 3.3578 no . 1_655
H26B C79 3.1388 no . 2_666
H26B H40 3.3626 no . 1_655
H26B H58 2.5553 no . 1_655
H26B H59 3.5455 no . 1_655
H26B H79A 3.5604 no . 2_666
H26B H79B 3.0157 no . 2_666
H26B H79C 2.4593 no . 2_666
H26C C54 2.9726 no . 1_655
H26C C55 3.0736 no . 1_655
H26C H54 2.8311 no . 1_655
H26C H55 2.9983 no . 1_655
H26C H56B 3.5760 no . 2_566
H26C H58 3.1043 no . 1_655
H27A C39 3.4693 no . 2_565
H27A C40 2.7715 no . 2_565
H27A C41 3.2645 no . 2_565
H27A C59 3.5608 no . 2_565
H27A C81 3.4671 no . 2_565
H27A H40 2.4785 no . 2_565
H27A H41 3.3340 no . 2_565
H27A H42C 3.5617 no . 2_565
H27A H59 3.3570 no . 2_565
H27A H81B 2.5355 no . 2_565
H27B C17 2.9598 no . 2_665
H27B C18 3.4082 no . 2_665
H27B C59 3.2722 no . 2_565
H27B C60 3.4327 no . 2_565
H27B C63 3.3270 no . 2_565
H27B H17 2.5601 no . 2_665
H27B H18 3.3684 no . 2_665
H27B H40 3.4027 no . 2_565
H27B H59 2.9507 no . 2_565
H27B H63B 3.1743 no . 2_565
H27B H63C 2.9419 no . 2_565
H27B H81B 3.5329 no . 2_565
H27C C81 2.9882 no . 2_565
H27C C82 3.1735 no . 2_565
H27C C96 3.5298 no . 2_566
H27C H63B 3.4921 no . 2_565
H27C H96A 3.5194 no . 2_566
H27C H96B 3.3782 no . 2_566
H27C H96C 3.1209 no . 2_566
H27C H81B 2.2837 no . 2_565
H27C H82 2.4811 no . 2_565
H30 C19 3.1943 no . 2_665
H30 H19A 3.5607 no . 2_665
H30 H19B 3.2777 no . 2_665
H30 H19C 2.3785 no . 2_665
H30 H94A 3.3504 no . 2_566
H30 H96A 3.5737 no . 2_566
H30 H96B 2.8458 no . 2_566
H31 C19 3.3125 no . 2_665
H31 C94 3.5810 no . 2_566
H31 H19A 3.1136 no . 2_665
H31 H19B 3.2259 no . 2_665
H31 H19C 3.0406 no . 2_665
H31 H94A 3.0174 no . 2_566
H31 H94B 3.2027 no . 2_566
H33 C51 3.4763 no . 2_566
H33 C52 3.2280 no . 2_566
H33 C53 3.4792 no . 2_566
H33 C74 3.2468 no . 2_566
H33 C75 3.1999 no . 2_566
H33 H52 3.4128 no . 2_566
H33 H74 2.8166 no . 2_566
H33 H75 2.7115 no . 2_566
H34 C75 3.2979 no . 2_566
H34 H75 2.6381 no . 2_566
H34 H79B 3.0929 no . 2_566
H35A C64 3.3784 no . 1_565
H35A H64A 2.7454 no . 1_565
H35A H64B 3.3338 no . 1_565
H35A H64B 3.0289 no . 2_566
H35A H64C 3.5623 no . 1_565
H35A H92A 3.0019 no . 2_566
H35B C54 3.2255 no . 2_566
H35B H54 3.0190 no . 2_566
H35B H56A 3.5012 no . 2_566
H35B H64A 3.2657 no . 1_565
H35B H64B 3.5919 no . 2_566
H35B H64C 3.4360 no . 1_565
H35C C45 3.3048 no . 2_566
H35C C46 3.3195 no . 2_566
H35C C54 3.4839 no . 2_566
H35C C55 3.4589 no . 2_566
H35C C64 3.5396 no . 2_566
H35C H45 3.3663 no . 2_566
H35C H64B 2.8892 no . 2_566
H35C H74 3.3594 no . 2_566
H37 C72 3.5077 no . 1_465
H37 C96 3.3411 no . 2_566
H37 H72A 3.4983 no . 1_465
H37 H72C 2.8474 no . 1_465
H37 H94A 2.9660 no . 2_566
H37 H95B 3.3562 no . 2_566
H37 H96B 2.4490 no . 2_566
H38 C72 3.4704 no . 1_465
H38 C85 3.1811 no . 2_565
H38 H72A 3.3096 no . 1_465
H38 H72C 2.7627 no . 1_465
H38 H79A 3.5958 no . 2_566
H38 H85 2.7057 no . 2_565
H38 H95B 3.5303 no . 2_566
H40 C27 3.3383 no . 2_565
H40 H26B 3.3626 no . 1_455
H40 H27A 2.4785 no . 2_565
H40 H27B 3.4027 no . 2_565
H41 H27A 3.3340 no . 2_565
H41 H79B 3.5286 no . 2_566
H42A C13 3.4381 no . 2_565
H42A C14 2.9737 no . 2_565
H42A C15 2.8827 no . 2_565
H42A C16 3.2503 no . 2_565
H42A C85 3.5662 no . 2_565
H42A H8 3.0599 no . 2_565
H42A H14 3.2736 no . 2_565
H42A H15 3.1537 no . 2_565
H42A H85 2.6223 no . 2_565
H42B C15 3.5174 no . 2_565
H42B C16 3.5367 no . 2_565
H42B H15 3.5454 no . 2_565
H42B H19A 3.0240 no . 2_565
H42B H24 3.5495 no . 1_455
H42B H79A 3.4532 no . 2_566
H42B H85 3.4835 no . 2_565
H42C C16 3.4464 no . 2_565
H42C C17 3.5521 no . 2_565
H42C C24 3.4929 no . 1_455
H42C H8 3.1417 no . 2_565
H42C H19A 3.5615 no . 2_565
H42C H24 3.1007 no . 1_455
H42C H25 3.5885 no . 1_455
H42C H27A 3.5617 no . 2_565
H45 C91 3.5372 no . 2_556
H45 C92 3.5090 no . 2_556
H45 H35C 3.3663 no . 2_566
H45 H91C 3.0215 no . 2_556
H45 H92B 2.7245 no . 2_556
H47 H90A 3.2465 no . .
H51 H79B 3.2674 no . 2_566
H52 C76 3.5003 no . 2_566
H52 H4 3.1023 no . 2_566
H52 H33 3.4128 no . 2_566
H52 H79B 2.9610 no . 2_566
H54 C26 3.5703 no . 1_455
H54 H26C 2.8311 no . 1_455
H54 H35B 3.0190 no . 2_566
H55 C91 3.1316 no . 2_556
H55 H26C 2.9983 no . 1_455
H55 H91A 2.9378 no . 2_556
H55 H91C 2.4718 no . 2_556
H56A C24 3.4273 no . 2_566
H56A C31 3.4908 no . 2_566
H56A C32 3.3362 no . 2_566
H56A C33 3.4876 no . 2_566
H56A H3 2.7228 no . 2_566
H56A H24 3.0955 no . 2_566
H56A H26A 3.3858 no . 2_566
H56A H35B 3.5012 no . 2_566
H56B C23 3.3370 no . 2_566
H56B C24 3.4690 no . 2_566
H56B C26 3.0609 no . 2_566
H56B C77 3.4439 no . 2_566
H56B H3 3.4705 no . 2_566
H56B H24 3.2926 no . 2_566
H56B H26A 2.1924 no . 2_566
H56B H26C 3.5760 no . 2_566
H56B H77 2.9916 no . 2_566
H56C C3 2.8145 no . 2_566
H56C C4 3.0332 no . 2_566
H56C C77 3.3764 no . 2_566
H56C H3 2.1922 no . 2_566
H56C H4 2.6808 no . 2_566
H56C H26A 3.3843 no . 2_566
H56C H77 3.3668 no . 2_566
H58 C23 3.5496 no . 1_455
H58 C26 3.1596 no . 1_455
H58 H26B 2.5553 no . 1_455
H58 H26C 3.1043 no . 1_455
H59 C21 3.2381 no . 1_455
H59 C22 2.8700 no . 1_455
H59 C23 3.1288 no . 1_455
H59 C27 3.5235 no . 2_565
H59 H22 3.0289 no . 1_455
H59 H26B 3.5455 no . 1_455
H59 H27A 3.3570 no . 2_565
H59 H27B 2.9507 no . 2_565
H61 Cl3 3.5221 no . .
H61 C93 3.3743 no . 2_556
H61 H92B 3.5858 no . 2_556
H61 H93B 2.4613 no . 2_556
H61 H95A 3.4661 no . 2_556
H62 Cl3 2.9969 no . .
H62 C90 3.4879 no . .
H62 H90A 3.0021 no . .
H62 H92B 3.3406 no . 2_556
H63A C88 3.3243 no . 2_555
H63A C93 3.5160 no . 2_556
H63A H87 3.5355 no . 2_555
H63A H88 2.7056 no . 2_555
H63A H93A 3.4736 no . 2_556
H63A H93B 2.6828 no . 2_556
H63B C96 3.3736 no . 1_554
H63B H19B 3.4411 no . 1_455
H63B H27B 3.1743 no . 2_565
H63B H27C 3.4921 no . 2_565
H63B H88 3.2135 no . 2_555
H63B H96A 2.6580 no . 1_554
H63B H96C 3.2164 no . 1_554
H63C C13 3.3056 no . 1_455
H63C C14 3.3659 no . 1_455
H63C C15 3.3800 no . 1_455
H63C C16 3.3677 no . 1_455
H63C C17 3.2589 no . 1_455
H63C C18 3.2301 no . 1_455
H63C C21 3.4619 no . 1_455
H63C H21 3.3181 no . 1_455
H63C H27B 2.9419 no . 2_565
H63C H88 3.5334 no . 2_555
H64A Cl3 3.4774 no . .
H64A C35 3.4466 no . 1_545
H64A H35A 2.7454 no . 1_545
H64A H35B 3.2657 no . 1_545
H64A H90A 3.4251 no . .
H64A H92A 3.5517 no . 2_556
H64A H92B 2.8745 no . 2_556
H64B C35 3.3348 no . 2_566
H64B H35A 3.3338 no . 1_545
H64B H35A 3.0289 no . 2_566
H64B H35B 3.5919 no . 2_566
H64B H35C 2.8892 no . 2_566
H64B H64B 2.8126 no . 2_556
H64C H35A 3.5623 no . 1_545
H64C H35B 3.4360 no . 1_545
H67 C87 3.5986 no . 2_655
H67 H86 3.4138 no . 2_655
H67 H87 2.9622 no . 2_655
H68 C86 2.9908 no . 2_655
H68 C87 3.2057 no . 2_655
H68 C93 3.4030 no . 2_656
H68 H86 2.8091 no . 2_655
H68 H87 3.1835 no . 2_655
H68 H93A 2.4180 no . 2_656
H68 H95B 3.3614 no . 2_656
H70 C70 3.4088 no . 2_656
H70 C71 2.9399 no . 2_656
H70 C74 3.5903 no . 2_656
H70 H70 3.0817 no . 2_656
H70 H71 2.1286 no . 2_656
H70 H74 3.5144 no . 2_656
H71 C70 2.9574 no . 2_656
H71 C71 3.4545 no . 2_656
H71 H70 2.1286 no . 2_656
H71 H71 3.1499 no . 2_656
H72A C38 3.5637 no . 1_645
H72A C74 3.5140 no . 2_656
H72A C75 2.8215 no . 2_656
H72A C76 3.3122 no . 2_656
H72A C79 3.5911 no . 2_656
H72A H37 3.4983 no . 1_645
H72A H38 3.3096 no . 1_645
H72A H75 2.5017 no . 2_656
H72A H79A 2.9515 no . 2_656
H72B C75 3.3894 no . 2_656
H72B C92 3.4340 no . 2_656
H72B H74 3.3698 no . 2_656
H72B H75 2.9061 no . 2_656
H72B H92A 2.6478 no . 2_656
H72B H93A 3.2611 no . 2_656
H72B H94A 3.1168 no . 2_656
H72C C37 3.3141 no . 1_645
H72C C38 3.2686 no . 1_645
H72C C93 3.3483 no . 2_656
H72C C94 3.3703 no . 2_656
H72C H37 2.8474 no . 1_645
H72C H38 2.7627 no . 1_645
H72C H92A 3.3775 no . 2_656
H72C H93A 2.7284 no . 2_656
H72C H94A 2.7981 no . 2_656
H72C H95B 3.0495 no . 2_656
H74 C33 3.4384 no . 2_566
H74 H33 2.8166 no . 2_566
H74 H35C 3.3594 no . 2_566
H74 H70 3.5144 no . 2_656
H74 H72B 3.3698 no . 2_656
H75 C33 2.8403 no . 2_566
H75 C34 2.8024 no . 2_566
H75 C72 3.1271 no . 2_656
H75 H33 2.7115 no . 2_566
H75 H34 2.6381 no . 2_566
H75 H72A 2.5017 no . 2_656
H75 H72B 2.9061 no . 2_656
H77 C56 3.5650 no . 2_566
H77 H56B 2.9916 no . 2_566
H77 H56C 3.3668 no . 2_566
H78 H91B 3.5283 no . 2_656
H79A C37 3.4288 no . 2_566
H79A C38 3.1787 no . 2_566
H79A C39 3.0877 no . 2_566
H79A C40 3.2382 no . 2_566
H79A C41 3.4928 no . 2_566
H79A H26B 3.5604 no . 2_666
H79A H38 3.5958 no . 2_566
H79A H42B 3.4532 no . 2_566
H79A H72A 2.9515 no . 2_656
H79B C36 3.5885 no . 2_566
H79B C40 3.5324 no . 2_566
H79B C41 3.3292 no . 2_566
H79B C51 3.1148 no . 2_566
H79B C52 2.9240 no . 2_566
H79B C53 3.4910 no . 2_566
H79B H26B 3.0157 no . 2_666
H79B H34 3.0929 no . 2_566
H79B H41 3.5286 no . 2_566
H79B H51 3.2674 no . 2_566
H79B H52 2.9610 no . 2_566
H79C C26 3.1176 no . 2_666
H79C H26A 2.9111 no . 2_666
H79C H26B 2.4593 no . 2_666
H85 C38 3.4204 no . 2_565
H85 C42 3.3790 no . 2_565
H85 H38 2.7057 no . 2_565
H85 H42A 2.6223 no . 2_565
H85 H42B 3.4835 no . 2_565
H86 Cl2 2.9982 no . 2_655
H86 C68 3.4567 no . 2_655
H86 C90 3.4662 no . 2_655
H86 H67 3.4138 no . 2_655
H86 H68 2.8091 no . 2_655
H86 H90B 2.8714 no . 2_655
H87 Cl1 2.8665 no . 2_655
H87 C14 3.4899 no . 2_655
H87 H14 2.8976 no . 2_655
H87 H15 3.5833 no . 2_655
H87 H63A 3.5355 no . 2_555
H87 H67 2.9622 no . 2_655
H87 H68 3.1835 no . 2_655
H88 C15 3.2184 no . 2_655
H88 C63 3.3122 no . 2_555
H88 H15 2.7408 no . 2_655
H88 H63A 2.7056 no . 2_555
H88 H63B 3.2135 no . 2_555
H88 H63C 3.5334 no . 2_555
H88 H90B 3.2651 no . .
H89 Cl3 3.1500 no . .
H89 C90 3.4947 no . .
H89 H90B 2.8664 no . .
H89 H95A 3.3327 no . 1_554
H89 H95B 3.5391 no . 1_554
H89 H96C 3.1340 no . 1_554
H90A Cl1 3.1201 no . .
H90A C43 3.5493 no . .
H90A C44 3.5948 no . .
H90A C45 3.2782 no . .
H90A C46 2.9515 no . .
H90A C47 2.9282 no . .
H90A C48 3.2858 no . .
H90A H47 3.2465 no . .
H90A H62 3.0021 no . .
H90A H64A 3.4251 no . .
H90B Cl1 3.0397 no . .
H90B C88 3.2873 no . .
H90B C89 3.0584 no . .
H90B H15 3.2557 no . 2_655
H90B H86 2.8714 no . 2_655
H90B H88 3.2651 no . .
H90B H89 2.8664 no . .
H91A C22 3.5356 no . 2_656
H91A C58 3.4968 no . 2_556
H91A C59 3.3764 no . 2_556
H91A C60 3.3668 no . 2_556
H91A C61 3.4860 no . 2_556
H91A H22 2.6695 no . 2_656
H91A H55 2.9378 no . 2_556
H91B C66 3.4174 no . 2_656
H91B C67 3.3186 no . 2_656
H91B C68 3.2006 no . 2_656
H91B C69 3.1803 no . 2_656
H91B C70 3.1651 no . 2_656
H91B C71 3.2734 no . 2_656
H91B H22 3.3258 no . 2_656
H91B H78 3.5283 no . 2_656
H91C C55 3.3735 no . 2_556
H91C H45 3.0215 no . 2_556
H91C H55 2.4718 no . 2_556
H92A C69 3.5625 no . 2_656
H92A C72 3.3009 no . 2_656
H92A H35A 3.0019 no . 2_566
H92A H64A 3.5517 no . 2_556
H92A H72B 2.6478 no . 2_656
H92A H72C 3.3775 no . 2_656
H92B Cl3 3.4158 no . 2_556
H92B C45 3.4559 no . 2_556
H92B C61 3.5957 no . 2_556
H92B C62 3.4407 no . 2_556
H92B H45 2.7245 no . 2_556
H92B H61 3.5858 no . 2_556
H92B H62 3.3406 no . 2_556
H92B H64A 2.8745 no . 2_556
H93A C68 2.8347 no . 2_656
H93A C69 3.1962 no . 2_656
H93A C72 3.2066 no . 2_656
H93A H63A 3.4736 no . 2_556
H93A H68 2.4180 no . 2_656
H93A H72B 3.2611 no . 2_656
H93A H72C 2.7284 no . 2_656
H93B C60 3.2095 no . 2_556
H93B C61 2.7978 no . 2_556
H93B C62 3.5902 no . 2_556
H93B C63 3.3459 no . 2_556
H93B H61 2.4613 no . 2_556
H93B H63A 2.6828 no . 2_556
H94A C30 3.3240 no . 2_566
H94A C31 3.1307 no . 2_566
H94A C72 3.4041 no . 2_656
H94A H30 3.3504 no . 2_566
H94A H31 3.0174 no . 2_566
H94A H37 2.9660 no . 2_566
H94A H72B 3.1168 no . 2_656
H94A H72C 2.7981 no . 2_656
H94B Cl3 2.7594 no . 2_556
H94B H19B 3.0675 no . 1_456
H94B H31 3.2027 no . 2_566
H95A C89 3.3851 no . 1_556
H95A H61 3.4661 no . 2_556
H95A H89 3.3327 no . 1_556
H95B C84 3.2306 no . 1_556
H95B C85 3.5166 no . 1_556
H95B C88 3.4781 no . 1_556
H95B C89 3.2096 no . 1_556
H95B H37 3.3562 no . 2_566
H95B H38 3.5303 no . 2_566
H95B H68 3.3614 no . 2_656
H95B H72C 3.0495 no . 2_656
H95B H89 3.5391 no . 1_556
H96A C19 3.4491 no . 1_456
H96A H19B 2.6609 no . 1_456
H96A H19C 3.4460 no . 1_456
H96A H27C 3.5194 no . 2_566
H96A H30 3.5737 no . 2_566
H96A H63B 2.6580 no . 1_556
H96B C10 3.3858 no . 2_566
H96B C30 3.3309 no . 2_566
H96B C37 3.2016 no . 2_566
H96B H10 2.6477 no . 2_566
H96B H19B 3.5788 no . 1_456
H96B H27C 3.3782 no . 2_566
H96B H30 2.8458 no . 2_566
H96B H37 2.4490 no . 2_566
H96B H82 3.1827 no . 1_556
H96C C82 3.0734 no . 1_556
H96C C83 3.1543 no . 1_556
H96C C84 3.1887 no . 1_556
H96C C89 3.2578 no . 1_556
H96C H10 3.4295 no . 2_566
H96C H27C 3.1209 no . 2_566
H96C H63B 3.2164 no . 1_556
H96C H89 3.1340 no . 1_556
H96C H82 2.3207 no . 1_556
H81B C27 2.8340 no . 2_565
H81B H27A 2.5355 no . 2_565
H81B H27B 3.5329 no . 2_565
H81B H27C 2.2837 no . 2_565
H82 C27 3.4338 no . 2_565
H82 C96 3.1530 no . 1_554
H82 H10 3.1701 no . 2_565
H82 H27C 2.4811 no . 2_565
H82 H96B 3.1827 no . 1_554
H82 H96C 2.3207 no . 1_554

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

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