# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H60 N2, 2 (C6 H6)'
_chemical_formula_sum            'C83 H72 N2'
_chemical_formula_weight         1097.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0820(11)
_cell_length_b                   12.4790(7)
_cell_length_c                   25.4950(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.975(3)
_cell_angle_gamma                90.00
_cell_volume                     6354.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.34

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
Sadabs 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            128546
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11173
_reflns_number_gt                7306
_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'






_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0694P)²+9.8996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11173
_refine_ls_number_parameters     832
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
C1 C 0.23768(14) 0.2948(2) 0.32608(10) 0.0265(6) Uani 1 1 d U . .
C2 C 0.14112(17) 0.2136(3) 0.29056(13) 0.0383(8) Uani 1 1 d U . .
C3 C 0.18295(16) 0.1362(3) 0.30819(13) 0.0371(8) Uani 1 1 d U . .
C9 C 0.15086(15) 0.4636(3) 0.24300(11) 0.0332(7) Uani 1 1 d U . .
C8 C 0.12348(16) 0.5653(3) 0.23516(12) 0.0396(8) Uani 1 1 d U . .
H8 H 0.1265 0.6002 0.2024 0.048 Uiso 1 1 calc R . .
C7 C 0.09188(17) 0.6174(3) 0.27386(12) 0.0405(8) Uani 1 1 d U . .
C6 C 0.09026(17) 0.5672(3) 0.32225(12) 0.0397(8) Uani 1 1 d U . .
H6 H 0.0707 0.6035 0.3496 0.048 Uiso 1 1 calc R . .
C5 C 0.11631(16) 0.4659(3) 0.33186(12) 0.0351(8) Uani 1 1 d U . .
C4 C 0.14642(15) 0.4142(3) 0.29158(11) 0.0305(7) Uani 1 1 d U . .
C10 C 0.18406(16) 0.4068(3) 0.19970(11) 0.0339(7) Uani 1 1 d U . .
H10 H 0.2139 0.3509 0.2177 0.041 Uiso 1 1 calc R . .
C11 C 0.22938(16) 0.4816(3) 0.17244(12) 0.0357(8) Uani 1 1 d U . .
C12 C 0.21159(18) 0.5224(3) 0.12231(12) 0.0397(8) Uani 1 1 d U . .
H12 H 0.1694 0.5041 0.1042 0.048 Uiso 1 1 calc R . .
C13 C 0.2540(2) 0.5891(3) 0.09810(16) 0.0544(10) Uani 1 1 d U . .
H13 H 0.2407 0.6157 0.0637 0.065 Uiso 1 1 calc R . .
C14 C 0.3140(3) 0.6167(3) 0.1230(2) 0.0682(13) Uani 1 1 d U . .
H14 H 0.3430 0.6623 0.1060 0.082 Uiso 1 1 calc R . .
C15 C 0.3334(2) 0.5791(4) 0.1730(2) 0.0727(14) Uani 1 1 d U . .
H15 H 0.3756 0.5990 0.1905 0.087 Uiso 1 1 calc R . .
C16 C 0.29083(19) 0.5112(4) 0.19810(16) 0.0574(11) Uani 1 1 d U . .
H16 H 0.3042 0.4856 0.2327 0.069 Uiso 1 1 calc R . .
C17 C 0.13459(18) 0.3474(3) 0.16048(12) 0.0430(8) Uani 1 1 d U . .
C18 C 0.0672(2) 0.3702(4) 0.15292(14) 0.0624(12) Uani 1 1 d U . .
H18 H 0.0492 0.4243 0.1735 0.075 Uiso 1 1 calc R . .
C19 C 0.0252(3) 0.3147(5) 0.11535(18) 0.0855(17) Uani 1 1 d U . .
H19 H -0.0211 0.3317 0.1103 0.103 Uiso 1 1 calc R . .
C20 C 0.0503(4) 0.2358(5) 0.0858(2) 0.0983(19) Uani 1 1 d U . .
H20 H 0.0212 0.1967 0.0610 0.118 Uiso 1 1 calc R . .
C21 C 0.1180(4) 0.2132(4) 0.0920(2) 0.1005(19) Uani 1 1 d U . .
H21 H 0.1358 0.1600 0.0708 0.121 Uiso 1 1 calc R . .
C22 C 0.1595(3) 0.2682(4) 0.12911(18) 0.0733(13) Uani 1 1 d U . .
H22 H 0.2059 0.2518 0.1335 0.088 Uiso 1 1 calc R . .
C23 C 0.06070(18) 0.7268(3) 0.26428(14) 0.0458(9) Uani 1 1 d U . .
H23A H 0.0453 0.7343 0.2263 0.055 Uiso 1 1 calc R . .
H23B H 0.0210 0.7325 0.2841 0.055 Uiso 1 1 calc R . .
C24 C 0.1079(2) 0.8166(3) 0.28059(17) 0.0624(11) Uani 1 1 d U . .
H24A H 0.1222 0.8112 0.3185 0.094 Uiso 1 1 calc R . .
H24B H 0.0853 0.8853 0.2731 0.094 Uiso 1 1 calc R . .
H24C H 0.1472 0.8119 0.2609 0.094 Uiso 1 1 calc R . .
C25 C 0.11046(18) 0.4090(3) 0.38428(12) 0.0432(9) Uani 1 1 d U . .
H25 H 0.1461 0.3528 0.3877 0.052 Uiso 1 1 calc R . .
C26 C 0.12581(16) 0.4847(3) 0.43073(12) 0.0397(8) Uani 1 1 d U . .
C27 C 0.1904(2) 0.5245(4) 0.44097(16) 0.0706(13) Uani 1 1 d U . .
H27 H 0.2234 0.5032 0.4190 0.085 Uiso 1 1 calc R . .
C28 C 0.2079(2) 0.5939(5) 0.48197(18) 0.0832(16) Uani 1 1 d U . .
H28 H 0.2525 0.6200 0.4879 0.100 Uiso 1 1 calc R . .
C29 C 0.1613(2) 0.6255(4) 0.51416(15) 0.0655(12) Uani 1 1 d U . .
H29 H 0.1734 0.6725 0.5429 0.079 Uiso 1 1 calc R . .
C30 C 0.09693(19) 0.5884(3) 0.50446(14) 0.0537(10) Uani 1 1 d U . .
H30 H 0.0641 0.6109 0.5264 0.064 Uiso 1 1 calc R . .
C31 C 0.07904(17) 0.5189(3) 0.46319(12) 0.0431(9) Uani 1 1 d U . .
H31 H 0.0341 0.4943 0.4571 0.052 Uiso 1 1 calc R . .
C32 C 0.0444(2) 0.3506(3) 0.38363(13) 0.0467(9) Uani 1 1 d U . .
C33 C -0.0161(2) 0.3957(4) 0.36429(13) 0.0539(10) Uani 1 1 d U . .
H33 H -0.0165 0.4661 0.3501 0.065 Uiso 1 1 calc R . .
C34 C -0.0762(3) 0.3409(5) 0.36505(15) 0.0768(15) Uani 1 1 d U . .
H34 H -0.1171 0.3739 0.3516 0.092 Uiso 1 1 calc R . .
C35 C -0.0763(4) 0.2402(5) 0.3850(2) 0.097(2) Uani 1 1 d U . .
H35 H -0.1175 0.2033 0.3860 0.117 Uiso 1 1 calc R . .
C36 C -0.0191(4) 0.1924(4) 0.4030(2) 0.100(2) Uani 1 1 d U . .
H36 H -0.0198 0.1212 0.4161 0.119 Uiso 1 1 calc R . .
C37 C 0.0424(3) 0.2472(4) 0.40281(19) 0.0806(15) Uani 1 1 d U . .
H37 H 0.0828 0.2126 0.4160 0.097 Uiso 1 1 calc R . .
C38 C 0.29974(15) 0.1313(2) 0.35221(11) 0.0266(6) Uani 1 1 d U . .
C39 C 0.34795(15) 0.0997(2) 0.31942(11) 0.0297(7) Uani 1 1 d U . .
C40 C 0.40427(17) 0.0473(3) 0.34211(12) 0.0374(8) Uani 1 1 d U . .
H40 H 0.4377 0.0261 0.3204 0.045 Uiso 1 1 calc R . .
C41 C 0.41361(18) 0.0245(3) 0.39581(13) 0.0440(9) Uani 1 1 d U . .
C42 C 0.36539(18) 0.0578(3) 0.42704(12) 0.0438(9) Uani 1 1 d U . .
H42 H 0.3716 0.0431 0.4638 0.053 Uiso 1 1 calc R . .
C43 C 0.30812(16) 0.1118(3) 0.40656(11) 0.0345(7) Uani 1 1 d U . .
C44 C 0.33733(16) 0.1219(2) 0.26027(11) 0.0310(7) Uani 1 1 d U . .
H44 H 0.3037 0.1810 0.2553 0.037 Uiso 1 1 calc R . .
C45 C 0.30727(15) 0.0272(3) 0.22874(12) 0.0335(7) Uani 1 1 d U . .
C46 C 0.2783(2) 0.0467(4) 0.17799(15) 0.0611(11) Uani 1 1 d U . .
H46 H 0.2766 0.1179 0.1648 0.073 Uiso 1 1 calc R . .
C47 C 0.2520(3) -0.0355(4) 0.14636(19) 0.0845(16) Uani 1 1 d U . .
H47 H 0.2321 -0.0206 0.1117 0.101 Uiso 1 1 calc R . .
C48 C 0.2544(2) -0.1385(4) 0.16462(19) 0.0737(14) Uani 1 1 d U . .
H48 H 0.2365 -0.1952 0.1427 0.088 Uiso 1 1 calc R . .
C49 C 0.2828(2) -0.1595(3) 0.21454(18) 0.0586(11) Uani 1 1 d U . .
H49 H 0.2847 -0.2311 0.2273 0.070 Uiso 1 1 calc R . .
C50 C 0.30891(17) -0.0767(3) 0.24684(14) 0.0429(8) Uani 1 1 d U . .
H50 H 0.3280 -0.0920 0.2817 0.052 Uiso 1 1 calc R . .
C51 C 0.40036(18) 0.1632(3) 0.23868(12) 0.0428(9) Uani 1 1 d U . .
C52 C 0.44752(18) 0.0945(4) 0.22104(15) 0.0571(11) Uani 1 1 d U . .
H52 H 0.4402 0.0193 0.2213 0.069 Uiso 1 1 calc R . .
C53 C 0.5052(2) 0.1350(6) 0.2030(2) 0.0906(17) Uani 1 1 d U . .
H53 H 0.5376 0.0873 0.1914 0.109 Uiso 1 1 calc R . .
C54 C 0.5157(3) 0.2425(7) 0.2017(2) 0.110(2) Uani 1 1 d U . .
H54 H 0.5555 0.2697 0.1896 0.131 Uiso 1 1 calc R . .
C55 C 0.4687(4) 0.3120(6) 0.2178(2) 0.106(2) Uani 1 1 d U . .
H55 H 0.4759 0.3871 0.2162 0.127 Uiso 1 1 calc R . .
C56 C 0.4107(3) 0.2726(4) 0.23659(16) 0.0695(13) Uani 1 1 d U . .
H56 H 0.3784 0.3207 0.2479 0.083 Uiso 1 1 calc R . .
C59 C 0.25627(18) 0.1490(3) 0.44236(12) 0.0444(9) Uani 1 1 d U . .
H59 H 0.2290 0.2055 0.4223 0.053 Uiso 1 1 calc R . .
C60 C 0.29038(19) 0.2040(3) 0.49154(12) 0.0435(9) Uani 1 1 d U . .
C61 C 0.30920(17) 0.1501(3) 0.53771(12) 0.0411(8) Uani 1 1 d U . .
H61 H 0.2984 0.0762 0.5401 0.049 Uiso 1 1 calc R . .
C62 C 0.34328(19) 0.1999(4) 0.58070(14) 0.0544(10) Uani 1 1 d U . .
H62 H 0.3562 0.1601 0.6119 0.065 Uiso 1 1 calc R . .
C63 C 0.3583(3) 0.3046(5) 0.5787(2) 0.0988(19) Uani 1 1 d U . .
H63 H 0.3820 0.3393 0.6081 0.119 Uiso 1 1 calc R . .
C64 C 0.3386(5) 0.3606(5) 0.5332(3) 0.137(3) Uani 1 1 d U . .
H64 H 0.3483 0.4350 0.5317 0.165 Uiso 1 1 calc R . .
C65 C 0.3049(4) 0.3107(4) 0.4896(2) 0.102(2) Uani 1 1 d U . .
H65 H 0.2919 0.3506 0.4585 0.122 Uiso 1 1 calc R . .
C66 C 0.20721(18) 0.0623(4) 0.45506(13) 0.0532(10) Uani 1 1 d U . .
C67 C 0.1573(2) 0.0880(5) 0.48745(14) 0.0717(14) Uani 1 1 d U . .
H67 H 0.1553 0.1580 0.5018 0.086 Uiso 1 1 calc R . .
C68 C 0.1107(2) 0.0112(6) 0.49861(17) 0.0907(18) Uani 1 1 d U . .
H68 H 0.0767 0.0297 0.5202 0.109 Uiso 1 1 calc R . .
C69 C 0.1131(3) -0.0900(6) 0.47909(18) 0.0970(19) Uani 1 1 d U . .
H69 H 0.0815 -0.1422 0.4876 0.116 Uiso 1 1 calc R . .
C70 C 0.1614(3) -0.1163(5) 0.44711(17) 0.0841(16) Uani 1 1 d U . .
H70 H 0.1629 -0.1867 0.4331 0.101 Uiso 1 1 calc R . .
C71 C 0.2083(2) -0.0404(4) 0.43508(15) 0.0647(12) Uani 1 1 d U . .
H71 H 0.2415 -0.0595 0.4128 0.078 Uiso 1 1 calc R . .
C72 C 0.4633(5) 0.3133(7) 0.4089(5) 0.086(2) Uani 0.602(9) 1 d PDU A 1
H72 H 0.4189 0.2867 0.4082 0.103 Uiso 0.602(9) 1 calc PR A 1
C73 C 0.4972(6) 0.3045(7) 0.3658(4) 0.079(2) Uani 0.602(9) 1 d PDU A 1
H73 H 0.4759 0.2714 0.3350 0.095 Uiso 0.602(9) 1 calc PR A 1
C74 C 0.5617(5) 0.3421(6) 0.3653(3) 0.070(2) Uani 0.602(9) 1 d PDU A 1
H74 H 0.5842 0.3356 0.3344 0.084 Uiso 0.602(9) 1 calc PR A 1
C75 C 0.5923(5) 0.3883(8) 0.4091(4) 0.086(2) Uani 0.602(9) 1 d PDU A 1
H75 H 0.6372 0.4132 0.4102 0.103 Uiso 0.602(9) 1 calc PR A 1
C76 C 0.5573(5) 0.3984(8) 0.4519(4) 0.088(2) Uani 0.602(9) 1 d PDU A 1
H76 H 0.5786 0.4338 0.4821 0.106 Uiso 0.602(9) 1 calc PR A 1
C77 C 0.4945(5) 0.3616(8) 0.4541(4) 0.090(2) Uani 0.602(9) 1 d PDU A 1
H77 H 0.4725 0.3683 0.4852 0.108 Uiso 0.602(9) 1 calc PR A 1
C72A C 0.4520(7) 0.3126(13) 0.4338(6) 0.083(3) Uani 0.398(9) 1 d PDU A 2
H72A H 0.4091 0.2985 0.4448 0.100 Uiso 0.398(9) 1 calc PR A 2
C73A C 0.4607(8) 0.3110(13) 0.3807(6) 0.076(3) Uani 0.398(9) 1 d PDU A 2
H73A H 0.4249 0.2888 0.3558 0.091 Uiso 0.398(9) 1 calc PR A 2
C74A C 0.5208(9) 0.3413(13) 0.3635(6) 0.074(3) Uani 0.398(9) 1 d PDU A 2
H74A H 0.5259 0.3454 0.3269 0.089 Uiso 0.398(9) 1 calc PR A 2
C75A C 0.5725(8) 0.3652(15) 0.4003(6) 0.084(3) Uani 0.398(9) 1 d PDU A 2
H75A H 0.6133 0.3920 0.3897 0.101 Uiso 0.398(9) 1 calc PR A 2
C76A C 0.5659(8) 0.3504(14) 0.4537(6) 0.089(3) Uani 0.398(9) 1 d PDU A 2
H76A H 0.6045 0.3516 0.4786 0.107 Uiso 0.398(9) 1 calc PR A 2
C77A C 0.5048(8) 0.3344(15) 0.4703(6) 0.092(3) Uani 0.398(9) 1 d PDU A 2
H77A H 0.4988 0.3382 0.5067 0.110 Uiso 0.398(9) 1 calc PR A 2
C78 C 0.3319(3) 0.5470(4) 0.3600(2) 0.0751(14) Uani 1 1 d U . .
H78 H 0.3301 0.4736 0.3499 0.090 Uiso 1 1 calc R . .
C79 C 0.3808(3) 0.5835(4) 0.3966(2) 0.0859(15) Uani 1 1 d U . .
H79 H 0.4139 0.5356 0.4123 0.103 Uiso 1 1 calc R . .
C80 C 0.3824(3) 0.6884(5) 0.4107(3) 0.1047(19) Uani 1 1 d U . .
H80 H 0.4167 0.7132 0.4363 0.126 Uiso 1 1 calc R . .
C81 C 0.3363(3) 0.7575(4) 0.3890(3) 0.0924(17) Uani 1 1 d U . .
H81 H 0.3385 0.8306 0.3994 0.111 Uiso 1 1 calc R . .
C82 C 0.2875(3) 0.7249(5) 0.3530(2) 0.0797(15) Uani 1 1 d U . .
H82 H 0.2549 0.7744 0.3381 0.096 Uiso 1 1 calc R . .
C83 C 0.2846(3) 0.6194(5) 0.3377(2) 0.0822(15) Uani 1 1 d U . .
H83 H 0.2502 0.5959 0.3118 0.099 Uiso 1 1 calc R . .
N1 N 0.17447(12) 0.3096(2) 0.30149(9) 0.0266(6) Uani 1 1 d U . .
N2 N 0.24100(11) 0.18590(18) 0.32954(8) 0.0236(5) Uani 1 1 d U . .
C57 C 0.4760(2) -0.0328(4) 0.41957(15) 0.0641(13) Uani 1 1 d . . .
H57A H 0.4683 -0.0608 0.4548 0.077 Uiso 1 1 calc R . .
H57B H 0.4850 -0.0946 0.3970 0.077 Uiso 1 1 calc R . .
C58 C 0.5329(2) 0.0360(5) 0.4246(2) 0.098(2) Uani 1 1 d . . .
H58A H 0.5402 0.0648 0.3899 0.146 Uiso 1 1 calc R . .
H58B H 0.5725 -0.0046 0.4389 0.146 Uiso 1 1 calc R . .
H58C H 0.5252 0.0952 0.4485 0.146 Uiso 1 1 calc R . .
H2C H 0.098(2) 0.212(3) 0.2735(15) 0.058(11) Uiso 1 1 d . . .
H3C H 0.1786(17) 0.058(3) 0.3089(13) 0.043(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.364(4) . ?
C1 N1 1.368(4) . ?
C2 C3 1.327(5) . ?
C2 N1 1.387(4) . ?
C2 H2C 0.94(4) . ?
C3 N2 1.381(4) . ?
C3 H3C 0.98(4) . ?
C9 C8 1.389(5) . ?
C9 C4 1.395(4) . ?
C9 C10 1.522(4) . ?
C8 C7 1.389(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.387(4) . ?
C7 C23 1.511(5) . ?
C6 C5 1.380(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.402(4) . ?
C5 C25 1.529(4) . ?
C4 N1 1.434(4) . ?
C10 C11 1.521(5) . ?
C10 C17 1.526(5) . ?
C10 H10 1.0000 . ?
C11 C16 1.385(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.347(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 C22 1.397(6) . ?
C18 C19 1.394(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.499(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C32 1.512(5) . ?
C25 C26 1.521(5) . ?
C25 H25 1.0000 . ?
C26 C31 1.382(4) . ?
C26 C27 1.387(5) . ?
C27 C28 1.375(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.381(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.332(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.400(4) . ?
C38 C39 1.400(4) . ?
C38 N2 1.431(4) . ?
C39 C40 1.381(4) . ?
C39 C44 1.526(4) . ?
C40 C41 1.392(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C57 1.514(5) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C59 1.526(4) . ?
C44 C45 1.519(4) . ?
C44 C51 1.522(5) . ?
C44 H44 1.0000 . ?
C45 C50 1.376(5) . ?
C45 C46 1.384(5) . ?
C46 C47 1.376(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.366(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.383(6) . ?
C51 C52 1.387(5) . ?
C52 C53 1.386(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C59 C66 1.521(6) . ?
C59 C60 1.528(5) . ?
C59 H59 1.0000 . ?
C60 C65 1.365(6) . ?
C60 C61 1.374(5) . ?
C61 C62 1.379(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.342(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.379(6) . ?
C66 C67 1.400(5) . ?
C67 C68 1.390(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.360(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.357(9) . ?
C72 C77 1.391(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.348(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.363(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.350(8) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C72A C77A 1.363(15) . ?
C72A C73A 1.384(16) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.378(17) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.359(16) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.393(15) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.354(15) . ?
C76A H76A 0.9500 . ?
C77A H77A 0.9500 . ?
C78 C79 1.363(7) . ?
C78 C83 1.389(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.356(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.342(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.334(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.373(7) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C57 C58 1.425(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 101.5(2) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2C 132(2) . . ?
N1 C2 H2C 121(2) . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3C 133(2) . . ?
N2 C3 H3C 121(2) . . ?
C8 C9 C4 118.1(3) . . ?
C8 C9 C10 121.1(3) . . ?
C4 C9 C10 120.8(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 C23 120.3(3) . . ?
C8 C7 C23 121.4(3) . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C25 121.2(3) . . ?
C4 C5 C25 120.3(3) . . ?
C9 C4 C5 121.3(3) . . ?
C9 C4 N1 119.9(3) . . ?
C5 C4 N1 118.8(3) . . ?
C11 C10 C9 112.0(3) . . ?
C11 C10 C17 112.2(2) . . ?
C9 C10 C17 113.4(3) . . ?
C11 C10 H10 106.2 . . ?
C9 C10 H10 106.2 . . ?
C17 C10 H10 106.2 . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C10 119.6(3) . . ?
C12 C11 C10 122.5(3) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C22 118.1(4) . . ?
C18 C17 C10 123.7(3) . . ?
C22 C17 C10 118.2(3) . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.3(5) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C24 C23 C7 113.0(3) . . ?
C24 C23 H23A 109.0 . . ?
C7 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C7 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C25 C26 114.5(3) . . ?
C32 C25 C5 111.2(3) . . ?
C26 C25 C5 111.4(3) . . ?
C32 C25 H25 106.4 . . ?
C26 C25 H25 106.4 . . ?
C5 C25 H25 106.4 . . ?
C31 C26 C27 117.2(4) . . ?
C31 C26 C25 124.2(3) . . ?
C27 C26 C25 118.6(3) . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 120.7(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C37 C32 C33 116.8(4) . . ?
C37 C32 C25 120.3(4) . . ?
C33 C32 C25 123.0(3) . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.7(5) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C43 C38 C39 121.5(3) . . ?
C43 C38 N2 119.4(3) . . ?
C39 C38 N2 119.0(2) . . ?
C40 C39 C38 118.1(3) . . ?
C40 C39 C44 121.6(3) . . ?
C38 C39 C44 120.3(3) . . ?
C39 C40 C41 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.4(3) . . ?
C42 C41 C57 120.8(3) . . ?
C40 C41 C57 120.8(3) . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 117.8(3) . . ?
C42 C43 C59 120.9(3) . . ?
C38 C43 C59 121.3(3) . . ?
C45 C44 C51 111.8(2) . . ?
C45 C44 C39 112.9(3) . . ?
C51 C44 C39 112.5(3) . . ?
C45 C44 H44 106.3 . . ?
C51 C44 H44 106.3 . . ?
C39 C44 H44 106.3 . . ?
C50 C45 C46 118.2(3) . . ?
C50 C45 C44 124.2(3) . . ?
C46 C45 C44 117.6(3) . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C56 C51 C52 119.2(4) . . ?
C56 C51 C44 118.8(4) . . ?
C52 C51 C44 122.0(3) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.3(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.6(5) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C66 C59 C43 114.1(3) . . ?
C66 C59 C60 112.9(3) . . ?
C43 C59 C60 110.6(3) . . ?
C66 C59 H59 106.2 . . ?
C43 C59 H59 106.2 . . ?
C60 C59 H59 106.2 . . ?
C65 C60 C61 117.9(4) . . ?
C65 C60 C59 119.2(4) . . ?
C61 C60 C59 122.9(3) . . ?
C60 C61 C62 122.0(4) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 121.4(5) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C60 C65 C64 119.8(5) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C71 C66 C67 118.1(4) . . ?
C71 C66 C59 123.1(3) . . ?
C67 C66 C59 118.8(4) . . ?
C68 C67 C66 120.1(5) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 121.0(5) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 119.6(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 120.3(6) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C66 C71 C70 120.9(4) . . ?
C66 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C73 C72 C77 119.0(10) . . ?
C73 C72 H72 120.5 . . ?
C77 C72 H72 120.5 . . ?
C72 C73 C74 122.2(9) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C75 C74 C73 119.0(9) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 118.3(9) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C77 C76 C75 124.4(9) . . ?
C77 C76 H76 117.8 . . ?
C75 C76 H76 117.8 . . ?
C76 C77 C72 117.0(10) . . ?
C76 C77 H77 121.5 . . ?
C72 C77 H77 121.5 . . ?
C77A C72A C73A 120.1(14) . . ?
C77A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.8(14) . . ?
C74A C73A H73A 119.6 . . ?
C72A C73A H73A 119.6 . . ?
C75A C74A C73A 118.1(14) . . ?
C75A C74A H74A 120.9 . . ?
C73A C74A H74A 120.9 . . ?
C74A C75A C76A 120.1(14) . . ?
C74A C75A H75A 119.9 . . ?
C76A C75A H75A 119.9 . . ?
C77A C76A C75A 120.4(14) . . ?
C77A C76A H76A 119.8 . . ?
C75A C76A H76A 119.8 . . ?
C76A C77A C72A 118.8(14) . . ?
C76A C77A H77A 120.6 . . ?
C72A C77A H77A 120.6 . . ?
C79 C78 C83 118.4(5) . . ?
C79 C78 H78 120.8 . . ?
C83 C78 H78 120.8 . . ?
C80 C79 C78 120.0(6) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C81 C80 C79 121.0(6) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C82 C81 C80 120.9(6) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C81 C82 C83 119.7(5) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C82 C83 C78 120.0(5) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
C1 N1 C2 112.4(3) . . ?
C1 N1 C4 122.1(2) . . ?
C2 N1 C4 125.4(3) . . ?
C1 N2 C3 112.9(3) . . ?
C1 N2 C38 122.2(2) . . ?
C3 N2 C38 124.9(3) . . ?
C58 C57 C41 111.9(4) . . ?
C58 C57 H57A 109.2 . . ?
C41 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C41 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.0(3) . . . . ?
C4 C9 C8 C7 -0.5(5) . . . . ?
C10 C9 C8 C7 178.8(3) . . . . ?
C9 C8 C7 C6 2.5(5) . . . . ?
C9 C8 C7 C23 -178.3(3) . . . . ?
C8 C7 C6 C5 -2.9(6) . . . . ?
C23 C7 C6 C5 177.9(3) . . . . ?
C7 C6 C5 C4 1.4(5) . . . . ?
C7 C6 C5 C25 -176.4(3) . . . . ?
C8 C9 C4 C5 -1.1(5) . . . . ?
C10 C9 C4 C5 179.6(3) . . . . ?
C8 C9 C4 N1 -179.5(3) . . . . ?
C10 C9 C4 N1 1.2(5) . . . . ?
C6 C5 C4 C9 0.7(5) . . . . ?
C25 C5 C4 C9 178.5(3) . . . . ?
C6 C5 C4 N1 179.1(3) . . . . ?
C25 C5 C4 N1 -3.1(5) . . . . ?
C8 C9 C10 C11 43.8(4) . . . . ?
C4 C9 C10 C11 -136.9(3) . . . . ?
C8 C9 C10 C17 -84.4(4) . . . . ?
C4 C9 C10 C17 94.9(3) . . . . ?
C9 C10 C11 C16 74.5(4) . . . . ?
C17 C10 C11 C16 -156.7(3) . . . . ?
C9 C10 C11 C12 -105.3(3) . . . . ?
C17 C10 C11 C12 23.5(4) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C11 C10 C17 C18 -107.0(4) . . . . ?
C9 C10 C17 C18 21.0(4) . . . . ?
C11 C10 C17 C22 70.5(4) . . . . ?
C9 C10 C17 C22 -161.4(3) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
C10 C17 C18 C19 178.2(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 -2.0(8) . . . . ?
C19 C20 C21 C22 1.9(9) . . . . ?
C20 C21 C22 C17 -0.6(8) . . . . ?
C18 C17 C22 C21 -0.7(7) . . . . ?
C10 C17 C22 C21 -178.4(4) . . . . ?
C6 C7 C23 C24 87.6(4) . . . . ?
C8 C7 C23 C24 -91.5(4) . . . . ?
C6 C5 C25 C32 85.4(4) . . . . ?
C4 C5 C25 C32 -92.3(4) . . . . ?
C6 C5 C25 C26 -43.6(4) . . . . ?
C4 C5 C25 C26 138.7(3) . . . . ?
C32 C25 C26 C31 -14.8(5) . . . . ?
C5 C25 C26 C31 112.4(4) . . . . ?
C32 C25 C26 C27 166.7(3) . . . . ?
C5 C25 C26 C27 -66.1(4) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
C25 C26 C27 C28 179.5(4) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
C25 C26 C31 C30 -179.6(3) . . . . ?
C29 C30 C31 C26 0.2(6) . . . . ?
C26 C25 C32 C37 -97.8(4) . . . . ?
C5 C25 C32 C37 134.9(3) . . . . ?
C26 C25 C32 C33 82.3(4) . . . . ?
C5 C25 C32 C33 -45.0(4) . . . . ?
C37 C32 C33 C34 1.3(5) . . . . ?
C25 C32 C33 C34 -178.8(3) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C34 C35 C36 C37 1.5(8) . . . . ?
C33 C32 C37 C36 -0.9(6) . . . . ?
C25 C32 C37 C36 179.2(4) . . . . ?
C35 C36 C37 C32 -0.4(7) . . . . ?
C43 C38 C39 C40 0.7(5) . . . . ?
N2 C38 C39 C40 179.9(3) . . . . ?
C43 C38 C39 C44 179.9(3) . . . . ?
N2 C38 C39 C44 -0.9(4) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C44 C39 C40 C41 -178.5(3) . . . . ?
C39 C40 C41 C42 -1.3(6) . . . . ?
C39 C40 C41 C57 -179.8(4) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C57 C41 C42 C43 179.1(4) . . . . ?
C41 C42 C43 C38 0.8(5) . . . . ?
C41 C42 C43 C59 -179.1(4) . . . . ?
C39 C38 C43 C42 -1.4(5) . . . . ?
N2 C38 C43 C42 179.4(3) . . . . ?
C39 C38 C43 C59 178.4(3) . . . . ?
N2 C38 C43 C59 -0.8(5) . . . . ?
C40 C39 C44 C45 83.6(4) . . . . ?
C38 C39 C44 C45 -95.6(3) . . . . ?
C40 C39 C44 C51 -44.2(4) . . . . ?
C38 C39 C44 C51 136.7(3) . . . . ?
C51 C44 C45 C50 108.2(3) . . . . ?
C39 C44 C45 C50 -19.9(4) . . . . ?
C51 C44 C45 C46 -69.7(4) . . . . ?
C39 C44 C45 C46 162.3(3) . . . . ?
C50 C45 C46 C47 -0.2(6) . . . . ?
C44 C45 C46 C47 177.8(4) . . . . ?
C45 C46 C47 C48 -0.4(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C46 C45 C50 C49 0.7(5) . . . . ?
C44 C45 C50 C49 -177.1(3) . . . . ?
C48 C49 C50 C45 -0.8(6) . . . . ?
C45 C44 C51 C56 139.8(3) . . . . ?
C39 C44 C51 C56 -91.9(4) . . . . ?
C45 C44 C51 C52 -40.1(4) . . . . ?
C39 C44 C51 C52 88.2(4) . . . . ?
C56 C51 C52 C53 1.9(6) . . . . ?
C44 C51 C52 C53 -178.2(4) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C52 C53 C54 C55 -0.6(9) . . . . ?
C53 C54 C55 C56 1.2(9) . . . . ?
C52 C51 C56 C55 -1.3(6) . . . . ?
C44 C51 C56 C55 178.8(4) . . . . ?
C54 C55 C56 C51 -0.2(8) . . . . ?
C42 C43 C59 C66 -82.2(4) . . . . ?
C38 C43 C59 C66 98.0(4) . . . . ?
C42 C43 C59 C60 46.4(4) . . . . ?
C38 C43 C59 C60 -133.4(3) . . . . ?
C66 C59 C60 C65 -144.8(4) . . . . ?
C43 C59 C60 C65 85.9(5) . . . . ?
C66 C59 C60 C61 37.2(5) . . . . ?
C43 C59 C60 C61 -92.1(4) . . . . ?
C65 C60 C61 C62 -1.7(6) . . . . ?
C59 C60 C61 C62 176.3(3) . . . . ?
C60 C61 C62 C63 1.0(6) . . . . ?
C61 C62 C63 C64 0.5(8) . . . . ?
C62 C63 C64 C65 -1.1(11) . . . . ?
C61 C60 C65 C64 1.0(8) . . . . ?
C59 C60 C65 C64 -177.1(6) . . . . ?
C63 C64 C65 C60 0.4(11) . . . . ?
C43 C59 C66 C71 -1.4(5) . . . . ?
C60 C59 C66 C71 -128.9(4) . . . . ?
C43 C59 C66 C67 -179.7(3) . . . . ?
C60 C59 C66 C67 52.8(4) . . . . ?
C71 C66 C67 C68 0.0(6) . . . . ?
C59 C66 C67 C68 178.3(4) . . . . ?
C66 C67 C68 C69 0.9(7) . . . . ?
C67 C68 C69 C70 -1.2(8) . . . . ?
C68 C69 C70 C71 0.7(8) . . . . ?
C67 C66 C71 C70 -0.5(6) . . . . ?
C59 C66 C71 C70 -178.8(4) . . . . ?
C69 C70 C71 C66 0.2(7) . . . . ?
C77 C72 C73 C74 -0.1(3) . . . . ?
C72 C73 C74 C75 0.6(3) . . . . ?
C73 C74 C75 C76 -1.7(7) . . . . ?
C74 C75 C76 C77 2.6(9) . . . . ?
C75 C76 C77 C72 -2.1(9) . . . . ?
C73 C72 C77 C76 0.8(6) . . . . ?
C77A C72A C73A C74A -6(3) . . . . ?
C72A C73A C74A C75A 5(2) . . . . ?
C73A C74A C75A C76A 5(3) . . . . ?
C74A C75A C76A C77A -14(3) . . . . ?
C75A C76A C77A C72A 12(3) . . . . ?
C73A C72A C77A C76A -2(3) . . . . ?
C83 C78 C79 C80 0.3(8) . . . . ?
C78 C79 C80 C81 -0.1(10) . . . . ?
C79 C80 C81 C82 0.2(10) . . . . ?
C80 C81 C82 C83 -0.5(9) . . . . ?
C81 C82 C83 C78 0.7(8) . . . . ?
C79 C78 C83 C82 -0.6(7) . . . . ?
N2 C1 N1 C2 0.0(3) . . . . ?
N2 C1 N1 C4 176.7(2) . . . . ?
C3 C2 N1 C1 0.0(4) . . . . ?
C3 C2 N1 C4 -176.5(3) . . . . ?
C9 C4 N1 C1 94.6(3) . . . . ?
C5 C4 N1 C1 -83.8(4) . . . . ?
C9 C4 N1 C2 -89.1(4) . . . . ?
C5 C4 N1 C2 92.4(4) . . . . ?
N1 C1 N2 C3 0.0(3) . . . . ?
N1 C1 N2 C38 178.9(2) . . . . ?
C2 C3 N2 C1 0.0(4) . . . . ?
C2 C3 N2 C38 -178.8(3) . . . . ?
C43 C38 N2 C1 88.0(3) . . . . ?
C39 C38 N2 C1 -91.2(3) . . . . ?
C43 C38 N2 C3 -93.3(4) . . . . ?
C39 C38 N2 C3 87.5(4) . . . . ?
C42 C41 C57 C58 -103.0(5) . . . . ?
C40 C41 C57 C58 75.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 1009073'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 I4 N4 Pd2'
_chemical_formula_sum            'C54 H72 I4 N4 Pd2'
_chemical_formula_weight         1497.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2590(3)
_cell_length_b                   17.1190(4)
_cell_length_c                   21.2460(3)
_cell_angle_alpha                81.490(4)
_cell_angle_beta                 75.160(4)
_cell_angle_gamma                89.228(4)
_cell_volume                     5651.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16713
_cell_measurement_theta_min      1.7690
_cell_measurement_theta_max      31.8946

_exptl_crystal_description       Chip
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.858
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku SCX-Mini Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60969
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25848
_reflns_number_gt                21540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+6.5580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25848
_refine_ls_number_parameters     1185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3092(3) -0.1489(2) 0.7029(2) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.4088(3) -0.2414(3) 0.6935(2) 0.0215(10) Uani 1 1 d . . . . .
H2 H 0.4533 -0.2741 0.7024 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3741(3) -0.2410(3) 0.6430(2) 0.0209(10) Uani 1 1 d . . . . .
H3 H 0.3882 -0.2738 0.6097 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3851(3) -0.1740(3) 0.7923(2) 0.0202(9) Uani 1 1 d . . . . .
C5 C 0.4523(3) -0.1234(3) 0.7900(2) 0.0212(10) Uani 1 1 d . . . . .
C6 C 0.4676(3) -0.1151(3) 0.8495(3) 0.0267(11) Uani 1 1 d . . . . .
H6 H 0.5127 -0.0806 0.8499 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4196(3) -0.1552(3) 0.9089(3) 0.0263(11) Uani 1 1 d . . . . .
H7 H 0.4313 -0.1475 0.9492 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3550(3) -0.2063(3) 0.9088(2) 0.0233(10) Uani 1 1 d . . . . .
H8 H 0.3222 -0.2341 0.9494 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3371(3) -0.2179(3) 0.8511(2) 0.0219(10) Uani 1 1 d . . . . .
C10 C 0.2722(3) -0.2805(3) 0.8510(2) 0.0220(10) Uani 1 1 d . . . . .
H10 H 0.2448 -0.2623 0.8144 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2024(3) -0.2948(3) 0.9153(3) 0.0284(11) Uani 1 1 d . . . . .
H11A H 0.2258 -0.3230 0.9502 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1559 -0.3265 0.9096 0.043 Uiso 1 1 calc R U . . .
H11C H 0.1807 -0.2439 0.9276 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3153(4) -0.3580(3) 0.8384(3) 0.0329(12) Uani 1 1 d . . . . .
H12A H 0.3577 -0.3500 0.7957 0.049 Uiso 1 1 calc R U . . .
H12B H 0.2727 -0.3976 0.8380 0.049 Uiso 1 1 calc R U . . .
H12C H 0.3436 -0.3763 0.8733 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5107(3) -0.0845(3) 0.7265(3) 0.0270(11) Uani 1 1 d . . . . .
H13 H 0.4807 -0.0841 0.6908 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5911(3) -0.1323(3) 0.7092(3) 0.0356(13) Uani 1 1 d . . . . .
H14A H 0.6221 -0.1325 0.7432 0.053 Uiso 1 1 calc R U . . .
H14B H 0.6274 -0.1083 0.6665 0.053 Uiso 1 1 calc R U . . .
H14C H 0.5756 -0.1866 0.7068 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5352(4) 0.0008(3) 0.7288(3) 0.0350(13) Uani 1 1 d . . . . .
H15A H 0.4842 0.0288 0.7481 0.052 Uiso 1 1 calc R U . . .
H15B H 0.5613 0.0272 0.6840 0.052 Uiso 1 1 calc R U . . .
H15C H 0.5759 0.0009 0.7558 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2560(3) -0.1747(3) 0.6061(2) 0.0222(10) Uani 1 1 d . . . . .
C17 C 0.1786(3) -0.2168(3) 0.6280(3) 0.0242(10) Uani 1 1 d . . . . .
C18 C 0.1279(4) -0.2142(3) 0.5841(3) 0.0362(13) Uani 1 1 d . . . . .
H18 H 0.0748 -0.2421 0.5973 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1534(4) -0.1719(4) 0.5220(3) 0.0391(14) Uani 1 1 d . . . . .
H19 H 0.1176 -0.1707 0.4929 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2289(4) -0.1320(4) 0.5020(3) 0.0355(13) Uani 1 1 d . . . . .
H20 H 0.2454 -0.1035 0.4586 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2835(3) -0.1315(3) 0.5432(3) 0.0271(11) Uani 1 1 d . . . . .
C22 C 0.1535(3) -0.2684(3) 0.6946(3) 0.0259(11) Uani 1 1 d . . . . .
H22 H 0.1824 -0.2462 0.7245 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0576(3) -0.2705(4) 0.7260(3) 0.0395(14) Uani 1 1 d . . . . .
H23A H 0.0376 -0.2163 0.7276 0.059 Uiso 1 1 calc R U . . .
H23B H 0.0456 -0.2997 0.7708 0.059 Uiso 1 1 calc R U . . .
H23C H 0.0281 -0.2967 0.6997 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1846(4) -0.3520(3) 0.6886(3) 0.0370(14) Uani 1 1 d . . . . .
H24A H 0.1584 -0.3746 0.6584 0.055 Uiso 1 1 calc R U . . .
H24B H 0.1688 -0.3847 0.7321 0.055 Uiso 1 1 calc R U . . .
H24C H 0.2467 -0.3506 0.6716 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3694(4) -0.0909(3) 0.5167(3) 0.0302(12) Uani 1 1 d . . . . .
H25 H 0.3935 -0.0853 0.5546 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3649(5) -0.0094(4) 0.4789(3) 0.0513(18) Uani 1 1 d . . . . .
H26A H 0.3527 -0.0142 0.4368 0.077 Uiso 1 1 calc R U . . .
H26B H 0.4196 0.0189 0.4707 0.077 Uiso 1 1 calc R U . . .
H26C H 0.3197 0.0200 0.5047 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4288(4) -0.1414(4) 0.4724(3) 0.0407(15) Uani 1 1 d . . . . .
H27A H 0.4351 -0.1927 0.4980 0.061 Uiso 1 1 calc R U . . .
H27B H 0.4846 -0.1146 0.4550 0.061 Uiso 1 1 calc R U . . .
H27C H 0.4049 -0.1495 0.4359 0.061 Uiso 1 1 calc R U . . .
C28 C -0.0525(3) 0.0719(3) 0.7785(2) 0.0183(9) Uani 1 1 d . . . . .
C29 C -0.0990(3) 0.1733(3) 0.7180(2) 0.0205(10) Uani 1 1 d . . . . .
H29 H -0.1084 0.2076 0.6812 0.025 Uiso 1 1 calc R U . . .
C30 C -0.1303(3) 0.1811(3) 0.7818(2) 0.0210(10) Uani 1 1 d . . . . .
H30 H -0.1649 0.2224 0.7985 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0074(3) 0.0784(3) 0.6565(2) 0.0212(10) Uani 1 1 d . . . . .
C32 C -0.0356(3) 0.0071(3) 0.6431(3) 0.0259(11) Uani 1 1 d . . . . .
C33 C 0.0113(4) -0.0207(4) 0.5868(3) 0.0370(14) Uani 1 1 d . . . . .
H33 H -0.0049 -0.0699 0.5773 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0797(4) 0.0203(4) 0.5449(3) 0.0390(14) Uani 1 1 d . . . . .
H34 H 0.1115 -0.0009 0.5074 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1026(4) 0.0922(3) 0.5570(3) 0.0338(13) Uani 1 1 d . . . . .
H35 H 0.1490 0.1213 0.5265 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0597(3) 0.1235(3) 0.6125(3) 0.0271(11) Uani 1 1 d . . . . .
C37 C -0.1182(3) -0.0327(3) 0.6840(3) 0.0248(11) Uani 1 1 d . . . . .
H37 H -0.1234 -0.0268 0.7310 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1237(4) -0.1198(3) 0.6803(3) 0.0403(15) Uani 1 1 d . . . . .
H38A H -0.1240 -0.1269 0.6354 0.060 Uiso 1 1 calc R U . . .
H38B H -0.1763 -0.1428 0.7111 0.060 Uiso 1 1 calc R U . . .
H38C H -0.0746 -0.1461 0.6919 0.060 Uiso 1 1 calc R U . . .
C39 C -0.1923(4) 0.0094(4) 0.6632(3) 0.0397(14) Uani 1 1 d . . . . .
H39A H -0.1884 0.0658 0.6658 0.060 Uiso 1 1 calc R U . . .
H39B H -0.2461 -0.0130 0.6926 0.060 Uiso 1 1 calc R U . . .
H39C H -0.1902 0.0024 0.6179 0.060 Uiso 1 1 calc R U . . .
C40 C 0.0849(3) 0.2055(3) 0.6198(3) 0.0310(12) Uani 1 1 d . . . . .
H40 H 0.0610 0.2134 0.6666 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1791(4) 0.2198(4) 0.6025(3) 0.0396(14) Uani 1 1 d . . . . .
H41A H 0.2055 0.1762 0.6248 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1915 0.2694 0.6165 0.059 Uiso 1 1 calc R U . . .
H41C H 0.2020 0.2234 0.5547 0.059 Uiso 1 1 calc R U . . .
C42 C 0.0459(4) 0.2660(3) 0.5757(3) 0.0393(14) Uani 1 1 d . . . . .
H42A H 0.0612 0.3195 0.5806 0.059 Uiso 1 1 calc R U . . .
H42B H -0.0162 0.2589 0.5887 0.059 Uiso 1 1 calc R U . . .
H42C H 0.0677 0.2581 0.5297 0.059 Uiso 1 1 calc R U . . .
C43 C -0.1345(3) 0.1001(3) 0.8883(2) 0.0175(9) Uani 1 1 d . . . . .
C44 C -0.0843(3) 0.1160(3) 0.9293(2) 0.0210(10) Uani 1 1 d . . . . .
C45 C -0.1197(3) 0.0995(3) 0.9972(3) 0.0270(11) Uani 1 1 d . . . . .
H45 H -0.0861 0.1074 1.0264 0.032 Uiso 1 1 calc R U . . .
C46 C -0.2025(4) 0.0719(3) 1.0223(3) 0.0288(11) Uani 1 1 d . . . . .
H46 H -0.2259 0.0613 1.0686 0.035 Uiso 1 1 calc R U . . .
C47 C -0.2513(3) 0.0596(3) 0.9806(2) 0.0262(11) Uani 1 1 d . . . . .
H47 H -0.3090 0.0423 0.9987 0.031 Uiso 1 1 calc R U . . .
C48 C -0.2187(3) 0.0719(3) 0.9124(2) 0.0200(9) Uani 1 1 d . . . . .
C49 C 0.0019(3) 0.1573(3) 0.9032(3) 0.0246(11) Uani 1 1 d . . . . .
H49 H 0.0205 0.1569 0.8546 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0687(4) 0.1161(4) 0.9343(3) 0.0364(13) Uani 1 1 d . . . . .
H50A H 0.1242 0.1427 0.9141 0.055 Uiso 1 1 calc R U . . .
H50B H 0.0719 0.0608 0.9271 0.055 Uiso 1 1 calc R U . . .
H50C H 0.0530 0.1185 0.9817 0.055 Uiso 1 1 calc R U . . .
C51 C -0.0078(4) 0.2426(3) 0.9152(3) 0.0357(13) Uani 1 1 d . . . . .
H51A H -0.0209 0.2443 0.9627 0.054 Uiso 1 1 calc R U . . .
H51B H -0.0541 0.2661 0.8977 0.054 Uiso 1 1 calc R U . . .
H51C H 0.0454 0.2723 0.8932 0.054 Uiso 1 1 calc R U . . .
C52 C -0.2750(3) 0.0600(3) 0.8680(2) 0.0248(11) Uani 1 1 d . . . . .
H52 H -0.2376 0.0559 0.8233 0.030 Uiso 1 1 calc R U . . .
C53 C -0.3295(3) -0.0153(3) 0.8919(3) 0.0355(13) Uani 1 1 d . . . . .
H53A H -0.3755 -0.0080 0.9304 0.053 Uiso 1 1 calc R U . . .
H53B H -0.2943 -0.0590 0.9039 0.053 Uiso 1 1 calc R U . . .
H53C H -0.3539 -0.0275 0.8567 0.053 Uiso 1 1 calc R U . . .
C54 C -0.3326(3) 0.1302(3) 0.8614(3) 0.0353(13) Uani 1 1 d . . . . .
H54A H -0.3687 0.1209 0.8326 0.053 Uiso 1 1 calc R U . . .
H54B H -0.2976 0.1783 0.8424 0.053 Uiso 1 1 calc R U . . .
H54C H -0.3685 0.1366 0.9050 0.053 Uiso 1 1 calc R U . . .
C55 C 0.7522(3) 0.5460(3) 0.8084(2) 0.0181(9) Uani 1 1 d . . . . .
C56 C 0.8379(3) 0.6499(3) 0.7547(2) 0.0209(10) Uani 1 1 d . . . . .
H56 H 0.8734 0.6851 0.7199 0.025 Uiso 1 1 calc R U . . .
C57 C 0.8163(3) 0.6573(3) 0.8180(3) 0.0220(10) Uani 1 1 d . . . . .
H57 H 0.8333 0.6991 0.8371 0.026 Uiso 1 1 calc R U . . .
C58 C 0.8159(3) 0.5511(3) 0.6866(2) 0.0204(10) Uani 1 1 d . . . . .
C59 C 0.8774(3) 0.4935(3) 0.6748(3) 0.0249(11) Uani 1 1 d . . . . .
C60 C 0.8975(4) 0.4698(3) 0.6139(3) 0.0326(12) Uani 1 1 d . . . . .
H60 H 0.9391 0.4309 0.6046 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8579(4) 0.5019(3) 0.5656(3) 0.0388(14) Uani 1 1 d . . . . .
H61 H 0.8710 0.4835 0.5242 0.047 Uiso 1 1 calc R U . . .
C62 C 0.8000(4) 0.5601(3) 0.5778(3) 0.0365(13) Uani 1 1 d . . . . .
H62 H 0.7741 0.5823 0.5442 0.044 Uiso 1 1 calc R U . . .
C63 C 0.7781(3) 0.5875(3) 0.6384(2) 0.0247(11) Uani 1 1 d . . . . .
C64 C 0.9248(3) 0.4618(3) 0.7254(3) 0.0281(11) Uani 1 1 d . . . . .
H64 H 0.8864 0.4648 0.7700 0.034 Uiso 1 1 calc R U . . .
C65 C 0.9498(4) 0.3761(3) 0.7231(3) 0.0334(13) Uani 1 1 d . . . . .
H65A H 0.8994 0.3438 0.7258 0.050 Uiso 1 1 calc R U . . .
H65B H 0.9738 0.3570 0.7603 0.050 Uiso 1 1 calc R U . . .
H65C H 0.9923 0.3723 0.6817 0.050 Uiso 1 1 calc R U . . .
C66 C 1.0031(4) 0.5127(4) 0.7175(4) 0.0516(19) Uani 1 1 d . . . . .
H66A H 1.0394 0.5149 0.6726 0.077 Uiso 1 1 calc R U . . .
H66B H 1.0346 0.4900 0.7491 0.077 Uiso 1 1 calc R U . . .
H66C H 0.9859 0.5661 0.7255 0.077 Uiso 1 1 calc R U . . .
C67 C 0.7203(3) 0.6562(3) 0.6481(2) 0.0243(10) Uani 1 1 d . . . . .
H67 H 0.7005 0.6591 0.6963 0.029 Uiso 1 1 calc R U . . .
C68 C 0.7697(4) 0.7324(3) 0.6136(3) 0.0309(12) Uani 1 1 d . . . . .
H68A H 0.7900 0.7301 0.5664 0.046 Uiso 1 1 calc R U . . .
H68B H 0.8185 0.7385 0.6318 0.046 Uiso 1 1 calc R U . . .
H68C H 0.7324 0.7775 0.6205 0.046 Uiso 1 1 calc R U . . .
C69 C 0.6432(4) 0.6492(4) 0.6216(3) 0.0361(13) Uani 1 1 d . . . . .
H69A H 0.6068 0.6945 0.6300 0.054 Uiso 1 1 calc R U . . .
H69B H 0.6111 0.6003 0.6434 0.054 Uiso 1 1 calc R U . . .
H69C H 0.6617 0.6481 0.5740 0.054 Uiso 1 1 calc R U . . .
C70 C 0.7366(3) 0.5757(3) 0.9223(2) 0.0182(9) Uani 1 1 d . . . . .
C71 C 0.7942(3) 0.5402(3) 0.9559(2) 0.0182(9) Uani 1 1 d . . . . .
C72 C 0.7644(3) 0.5219(3) 1.0239(2) 0.0226(10) Uani 1 1 d . . . . .
H72 H 0.8012 0.4972 1.0487 0.027 Uiso 1 1 calc R U . . .
C73 C 0.6831(3) 0.5389(3) 1.0559(3) 0.0246(10) Uani 1 1 d . . . . .
H73 H 0.6636 0.5242 1.1023 0.030 Uiso 1 1 calc R U . . .
C74 C 0.6295(3) 0.5769(3) 1.0215(2) 0.0236(10) Uani 1 1 d . . . . .
H74 H 0.5741 0.5899 1.0446 0.028 Uiso 1 1 calc R U . . .
C75 C 0.6551(3) 0.5965(3) 0.9535(2) 0.0210(10) Uani 1 1 d . . . . .
C76 C 0.8867(3) 0.5280(3) 0.9210(2) 0.0212(10) Uani 1 1 d . . . . .
H76 H 0.8898 0.5239 0.8740 0.025 Uiso 1 1 calc R U . . .
C77 C 0.9237(3) 0.4542(3) 0.9502(3) 0.0273(11) Uani 1 1 d . . . . .
H77A H 0.9288 0.4601 0.9942 0.041 Uiso 1 1 calc R U . . .
H77B H 0.9801 0.4460 0.9219 0.041 Uiso 1 1 calc R U . . .
H77C H 0.8863 0.4086 0.9533 0.041 Uiso 1 1 calc R U . . .
C78 C 0.9418(3) 0.5998(3) 0.9221(3) 0.0280(11) Uani 1 1 d . . . . .
H78A H 0.9409 0.6042 0.9678 0.042 Uiso 1 1 calc R U . . .
H78B H 0.9191 0.6478 0.9022 0.042 Uiso 1 1 calc R U . . .
H78C H 1.0004 0.5931 0.8971 0.042 Uiso 1 1 calc R U . . .
C79 C 0.5996(3) 0.6447(3) 0.9165(3) 0.0268(11) Uani 1 1 d . . . . .
H79 H 0.6143 0.6317 0.8706 0.032 Uiso 1 1 calc R U . . .
C80 C 0.6204(4) 0.7323(3) 0.9122(3) 0.0442(16) Uani 1 1 d . . . . .
H80A H 0.6089 0.7462 0.9567 0.066 Uiso 1 1 calc R U . . .
H80B H 0.5851 0.7638 0.8874 0.066 Uiso 1 1 calc R U . . .
H80C H 0.6807 0.7430 0.8897 0.066 Uiso 1 1 calc R U . . .
C81 C 0.5053(4) 0.6278(4) 0.9456(3) 0.0420(15) Uani 1 1 d . . . . .
H81A H 0.4933 0.5712 0.9492 0.063 Uiso 1 1 calc R U . . .
H81B H 0.4733 0.6575 0.9170 0.063 Uiso 1 1 calc R U . . .
H81C H 0.4882 0.6439 0.9894 0.063 Uiso 1 1 calc R U . . .
C82 C 0.4462(3) 0.3186(3) 0.7353(2) 0.0170(9) Uani 1 1 d . . . . .
C83 C 0.3780(3) 0.2042(3) 0.7388(2) 0.0212(10) Uani 1 1 d . . . . .
H83 H 0.3382 0.1610 0.7537 0.025 Uiso 1 1 calc R U . . .
C84 C 0.4385(3) 0.2158(3) 0.6823(2) 0.0207(10) Uani 1 1 d . . . . .
H84 H 0.4509 0.1818 0.6498 0.025 Uiso 1 1 calc R U . . .
C85 C 0.3278(3) 0.2726(3) 0.8357(2) 0.0159(9) Uani 1 1 d . . . . .
C86 C 0.3387(3) 0.2203(3) 0.8895(2) 0.0203(10) Uani 1 1 d . . . . .
C87 C 0.2807(3) 0.2233(3) 0.9503(2) 0.0236(10) Uani 1 1 d . . . . .
H87 H 0.2863 0.1884 0.9880 0.028 Uiso 1 1 calc R U . . .
C88 C 0.2157(3) 0.2762(3) 0.9560(3) 0.0250(11) Uani 1 1 d . . . . .
H88 H 0.1779 0.2789 0.9979 0.030 Uiso 1 1 calc R U . . .
C89 C 0.2054(3) 0.3249(3) 0.9015(3) 0.0236(10) Uani 1 1 d . . . . .
H89 H 0.1599 0.3608 0.9063 0.028 Uiso 1 1 calc R U . . .
C90 C 0.2594(3) 0.3234(3) 0.8399(2) 0.0192(9) Uani 1 1 d . . . . .
C91 C 0.4035(3) 0.1562(3) 0.8841(3) 0.0277(11) Uani 1 1 d . . . . .
H91 H 0.4492 0.1707 0.8424 0.033 Uiso 1 1 calc R U . . .
C92 C 0.4447(4) 0.1447(3) 0.9421(3) 0.0343(13) Uani 1 1 d . . . . .
H92A H 0.4719 0.1945 0.9445 0.051 Uiso 1 1 calc R U . . .
H92B H 0.4876 0.1039 0.9356 0.051 Uiso 1 1 calc R U . . .
H92C H 0.4009 0.1284 0.9831 0.051 Uiso 1 1 calc R U . . .
C93 C 0.3611(4) 0.0789(3) 0.8813(3) 0.0373(14) Uani 1 1 d . . . . .
H93A H 0.3133 0.0662 0.9204 0.056 Uiso 1 1 calc R U . . .
H93B H 0.4025 0.0366 0.8802 0.056 Uiso 1 1 calc R U . . .
H93C H 0.3402 0.0839 0.8416 0.056 Uiso 1 1 calc R U . . .
C94 C 0.2412(3) 0.3704(3) 0.7787(3) 0.0259(11) Uani 1 1 d . . . . .
H94 H 0.2967 0.3825 0.7451 0.031 Uiso 1 1 calc R U . . .
C95 C 0.1991(4) 0.4473(3) 0.7912(3) 0.0380(14) Uani 1 1 d . . . . .
H95A H 0.1408 0.4369 0.8184 0.057 Uiso 1 1 calc R U . . .
H95B H 0.1981 0.4792 0.7491 0.057 Uiso 1 1 calc R U . . .
H95C H 0.2312 0.4761 0.8141 0.057 Uiso 1 1 calc R U . . .
C96 C 0.1866(4) 0.3205(3) 0.7506(3) 0.0342(13) Uani 1 1 d . . . . .
H96A H 0.1312 0.3086 0.7824 0.051 Uiso 1 1 calc R U . . .
H96B H 0.2152 0.2710 0.7418 0.051 Uiso 1 1 calc R U . . .
H96C H 0.1782 0.3496 0.7095 0.051 Uiso 1 1 calc R U . . .
C97 C 0.5418(3) 0.3196(3) 0.6199(2) 0.0177(9) Uani 1 1 d . . . . .
C98 C 0.6280(3) 0.3149(3) 0.6185(2) 0.0200(9) Uani 1 1 d . . . . .
C99 C 0.6859(3) 0.3402(3) 0.5587(2) 0.0253(11) Uani 1 1 d . . . . .
H99 H 0.7451 0.3390 0.5561 0.030 Uiso 1 1 calc R U . . .
C100 C 0.6595(3) 0.3668(3) 0.5032(3) 0.0281(11) Uani 1 1 d . . . . .
H100 H 0.7005 0.3831 0.4626 0.034 Uiso 1 1 calc R U . . .
C101 C 0.5745(3) 0.3701(3) 0.5057(2) 0.0260(11) Uani 1 1 d . . . . .
H101 H 0.5571 0.3892 0.4669 0.031 Uiso 1 1 calc R U . . .
C102 C 0.5134(3) 0.3459(3) 0.5643(2) 0.0217(10) Uani 1 1 d . . . . .
C103 C 0.6585(3) 0.2794(3) 0.6777(2) 0.0196(9) Uani 1 1 d . . . . .
H103 H 0.6097 0.2778 0.7176 0.024 Uiso 1 1 calc R U . . .
C104 C 0.7303(3) 0.3289(3) 0.6872(3) 0.0303(12) Uani 1 1 d . . . . .
H10A H 0.7813 0.3262 0.6511 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7428 0.3085 0.7292 0.045 Uiso 1 1 calc R U . . .
H10C H 0.7130 0.3840 0.6873 0.045 Uiso 1 1 calc R U . . .
C105 C 0.6862(4) 0.1953(3) 0.6717(3) 0.0318(12) Uani 1 1 d . . . . .
H10D H 0.6376 0.1631 0.6701 0.048 Uiso 1 1 calc R U . . .
H10E H 0.7072 0.1736 0.7098 0.048 Uiso 1 1 calc R U . . .
H10F H 0.7316 0.1950 0.6312 0.048 Uiso 1 1 calc R U . . .
C106 C 0.4215(3) 0.3459(3) 0.5639(3) 0.0247(10) Uani 1 1 d . . . . .
H106 H 0.3870 0.3405 0.6107 0.030 Uiso 1 1 calc R U . . .
C107 C 0.3971(4) 0.4234(3) 0.5277(3) 0.0321(12) Uani 1 1 d . . . . .
H10G H 0.4193 0.4682 0.5428 0.048 Uiso 1 1 calc R U . . .
H10H H 0.3350 0.4258 0.5368 0.048 Uiso 1 1 calc R U . . .
H10I H 0.4215 0.4256 0.4802 0.048 Uiso 1 1 calc R U . . .
C108 C 0.3978(4) 0.2766(3) 0.5346(3) 0.0306(12) Uani 1 1 d . . . . .
H10J H 0.4325 0.2792 0.4892 0.046 Uiso 1 1 calc R U . . .
H10K H 0.3375 0.2788 0.5349 0.046 Uiso 1 1 calc R U . . .
H10L H 0.4083 0.2271 0.5607 0.046 Uiso 1 1 calc R U . . .
N1 N 0.3681(2) -0.1857(2) 0.73037(19) 0.0167(8) Uani 1 1 d . . . . .
N2 N 0.3132(2) -0.1830(2) 0.64877(19) 0.0177(8) Uani 1 1 d . . . . .
N3 N -0.0508(2) 0.1062(2) 0.71592(18) 0.0167(8) Uani 1 1 d . . . . .
N4 N -0.1023(2) 0.1177(2) 0.81820(19) 0.0175(8) Uani 1 1 d . . . . .
N5 N 0.7986(2) 0.5805(2) 0.74900(19) 0.0174(8) Uani 1 1 d . . . . .
N6 N 0.7642(2) 0.5927(2) 0.85100(19) 0.0163(8) Uani 1 1 d . . . . .
N7 N 0.3841(2) 0.2673(2) 0.77154(18) 0.0162(8) Uani 1 1 d . . . . .
N8 N 0.4797(2) 0.2864(2) 0.68016(18) 0.0148(7) Uani 1 1 d . . . . .
Pd1 Pd 0.24173(2) -0.05612(2) 0.72915(2) 0.01681(7) Uani 1 1 d . . . . .
Pd2 Pd 0.01691(2) -0.01860(2) 0.80234(2) 0.01715(7) Uani 1 1 d . . . . .
Pd3 Pd 0.67043(2) 0.45442(2) 0.82766(2) 0.01541(7) Uani 1 1 d . . . . .
Pd4 Pd 0.48882(2) 0.41587(2) 0.75830(2) 0.01516(7) Uani 1 1 d . . . . .
I1 I 0.35546(2) 0.03343(2) 0.64507(2) 0.02875(8) Uani 1 1 d . . . . .
I2 I 0.12127(2) -0.13182(2) 0.82186(2) 0.02302(7) Uani 1 1 d . . . . .
I3 I 0.15331(2) 0.06940(2) 0.75806(2) 0.02345(7) Uani 1 1 d . . . . .
I4 I -0.11145(2) -0.11417(2) 0.86006(2) 0.02793(8) Uani 1 1 d . . . . .
I5 I 0.76505(2) 0.35828(2) 0.88096(2) 0.02390(7) Uani 1 1 d . . . . .
I6 I 0.55743(2) 0.33790(2) 0.84550(2) 0.01736(6) Uani 1 1 d . . . . .
I7 I 0.55572(2) 0.54016(2) 0.78748(2) 0.02058(7) Uani 1 1 d . . . . .
I8 I 0.42429(2) 0.50721(2) 0.67632(2) 0.02407(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(6) . ?
C1 N2 1.352(6) . ?
C1 Pd1 1.985(4) . ?
C2 C3 1.332(7) . ?
C2 N1 1.378(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.387(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 C9 1.405(7) . ?
C4 N1 1.454(6) . ?
C5 C6 1.377(7) . ?
C5 C13 1.503(7) . ?
C6 C7 1.389(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.515(7) . ?
C10 C12 1.519(7) . ?
C10 C11 1.527(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(7) . ?
C13 C15 1.531(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.393(7) . ?
C16 C17 1.394(7) . ?
C16 N2 1.449(6) . ?
C17 C18 1.390(7) . ?
C17 C22 1.514(7) . ?
C18 C19 1.371(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.503(8) . ?
C22 C24 1.524(7) . ?
C22 C23 1.529(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.514(8) . ?
C25 C27 1.522(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.346(6) . ?
C28 N3 1.364(6) . ?
C28 Pd2 1.987(5) . ?
C29 C30 1.347(7) . ?
C29 N3 1.382(6) . ?
C29 H29 0.9500 . ?
C30 N4 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C36 1.394(7) . ?
C31 C32 1.402(7) . ?
C31 N3 1.426(6) . ?
C32 C33 1.389(7) . ?
C32 C37 1.509(7) . ?
C33 C34 1.360(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.508(7) . ?
C37 C38 1.509(7) . ?
C37 C39 1.524(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.495(8) . ?
C40 C42 1.534(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.395(6) . ?
C43 C48 1.397(6) . ?
C43 N4 1.433(6) . ?
C44 C45 1.395(7) . ?
C44 C49 1.510(7) . ?
C45 C46 1.378(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.507(7) . ?
C49 C51 1.519(7) . ?
C49 C50 1.525(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.521(7) . ?
C52 C54 1.526(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N6 1.344(6) . ?
C55 N5 1.347(6) . ?
C55 Pd3 1.995(5) . ?
C56 C57 1.324(7) . ?
C56 N5 1.391(6) . ?
C56 H56 0.9500 . ?
C57 N6 1.387(6) . ?
C57 H57 0.9500 . ?
C58 C63 1.391(7) . ?
C58 C59 1.397(7) . ?
C58 N5 1.447(6) . ?
C59 C60 1.370(7) . ?
C59 C64 1.513(7) . ?
C60 C61 1.389(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.367(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(7) . ?
C62 H62 0.9500 . ?
C63 C67 1.502(7) . ?
C64 C66 1.510(7) . ?
C64 C65 1.521(7) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.514(7) . ?
C67 C68 1.525(7) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.390(6) . ?
C70 C71 1.397(6) . ?
C70 N6 1.451(6) . ?
C71 C72 1.390(7) . ?
C71 C76 1.524(6) . ?
C72 C73 1.373(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.374(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(7) . ?
C74 H74 0.9500 . ?
C75 C79 1.505(7) . ?
C76 C77 1.510(7) . ?
C76 C78 1.537(7) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C81 1.514(8) . ?
C79 C80 1.526(8) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N7 1.345(6) . ?
C82 N8 1.353(6) . ?
C82 Pd4 1.985(4) . ?
C83 C84 1.333(7) . ?
C83 N7 1.385(6) . ?
C83 H83 0.9500 . ?
C84 N8 1.379(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(6) . ?
C85 C90 1.395(6) . ?
C85 N7 1.449(6) . ?
C86 C87 1.398(7) . ?
C86 C91 1.508(7) . ?
C87 C88 1.376(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.369(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.381(7) . ?
C89 H89 0.9500 . ?
C90 C94 1.517(7) . ?
C91 C93 1.516(7) . ?
C91 C92 1.532(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.503(7) . ?
C94 C96 1.522(7) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.388(6) . ?
C97 C98 1.397(6) . ?
C97 N8 1.455(6) . ?
C98 C99 1.387(7) . ?
C98 C103 1.510(7) . ?
C99 C100 1.370(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.371(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.391(7) . ?
C101 H101 0.9500 . ?
C102 C106 1.497(7) . ?
C103 C105 1.516(7) . ?
C103 C104 1.524(7) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C108 1.516(7) . ?
C106 C107 1.532(7) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
Pd1 I1 2.5561(5) . ?
Pd1 I2 2.5947(5) . ?
Pd1 I3 2.6300(5) . ?
Pd2 I3 2.5835(5) . ?
Pd2 I4 2.5931(5) . ?
Pd2 I2 2.6156(5) . ?
Pd3 I5 2.5749(5) . ?
Pd3 I7 2.5947(5) . ?
Pd3 I6 2.6488(5) . ?
Pd4 I8 2.5818(5) . ?
Pd4 I6 2.5972(5) . ?
Pd4 I7 2.6254(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.7(4) . . ?
N1 C1 Pd1 127.8(3) . . ?
N2 C1 Pd1 127.1(3) . . ?
C3 C2 N1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.5(4) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 122.9(5) . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 118.9(4) . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 C13 120.6(4) . . ?
C4 C5 C13 122.9(4) . . ?
C5 C6 C7 122.5(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 117.8(5) . . ?
C8 C9 C10 120.5(4) . . ?
C4 C9 C10 121.6(4) . . ?
C9 C10 C12 110.5(4) . . ?
C9 C10 C11 112.6(4) . . ?
C12 C10 C11 109.0(4) . . ?
C9 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 109.9(4) . . ?
C5 C13 C15 112.9(4) . . ?
C14 C13 C15 109.4(4) . . ?
C5 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.9(5) . . ?
C21 C16 N2 119.0(5) . . ?
C17 C16 N2 117.8(4) . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 C22 121.0(5) . . ?
C16 C17 C22 121.7(5) . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.5(5) . . ?
C16 C21 C25 123.9(5) . . ?
C20 C21 C25 119.4(5) . . ?
C17 C22 C24 110.1(4) . . ?
C17 C22 C23 112.9(5) . . ?
C24 C22 C23 110.0(4) . . ?
C17 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.6(5) . . ?
C21 C25 C27 109.7(5) . . ?
C26 C25 C27 109.7(5) . . ?
C21 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 105.5(4) . . ?
N4 C28 Pd2 128.6(3) . . ?
N3 C28 Pd2 125.5(3) . . ?
C30 C29 N3 107.4(4) . . ?
C30 C29 H29 126.3 . . ?
N3 C29 H29 126.3 . . ?
C29 C30 N4 106.7(4) . . ?
C29 C30 H30 126.6 . . ?
N4 C30 H30 126.6 . . ?
C36 C31 C32 121.9(5) . . ?
C36 C31 N3 119.6(4) . . ?
C32 C31 N3 118.4(4) . . ?
C33 C32 C31 116.9(5) . . ?
C33 C32 C37 121.6(5) . . ?
C31 C32 C37 121.1(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 117.4(5) . . ?
C35 C36 C40 118.3(5) . . ?
C31 C36 C40 124.1(5) . . ?
C32 C37 C38 113.8(5) . . ?
C32 C37 C39 109.3(4) . . ?
C38 C37 C39 109.9(4) . . ?
C32 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C36 113.5(5) . . ?
C41 C40 C42 109.1(5) . . ?
C36 C40 C42 108.8(5) . . ?
C41 C40 H40 108.4 . . ?
C36 C40 H40 108.4 . . ?
C42 C40 H40 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 122.7(4) . . ?
C44 C43 N4 120.0(4) . . ?
C48 C43 N4 117.2(4) . . ?
C43 C44 C45 117.5(5) . . ?
C43 C44 C49 122.5(4) . . ?
C45 C44 C49 119.7(4) . . ?
C46 C45 C44 120.9(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.8(5) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 116.9(4) . . ?
C47 C48 C52 120.2(4) . . ?
C43 C48 C52 122.8(4) . . ?
C44 C49 C51 108.2(4) . . ?
C44 C49 C50 112.1(5) . . ?
C51 C49 C50 111.4(4) . . ?
C44 C49 H49 108.4 . . ?
C51 C49 H49 108.4 . . ?
C50 C49 H49 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 112.4(4) . . ?
C48 C52 C54 111.1(4) . . ?
C53 C52 C54 109.2(4) . . ?
C48 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 N5 105.1(4) . . ?
N6 C55 Pd3 126.9(4) . . ?
N5 C55 Pd3 127.5(3) . . ?
C57 C56 N5 106.8(4) . . ?
C57 C56 H56 126.6 . . ?
N5 C56 H56 126.6 . . ?
C56 C57 N6 107.2(4) . . ?
C56 C57 H57 126.4 . . ?
N6 C57 H57 126.4 . . ?
C63 C58 C59 122.7(5) . . ?
C63 C58 N5 118.6(4) . . ?
C59 C58 N5 118.2(4) . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 C64 120.5(5) . . ?
C58 C59 C64 121.6(5) . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 119.9(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 121.6(6) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C58 C63 C62 116.8(5) . . ?
C58 C63 C67 123.0(4) . . ?
C62 C63 C67 120.1(5) . . ?
C66 C64 C59 110.4(5) . . ?
C66 C64 C65 109.8(5) . . ?
C59 C64 C65 113.3(4) . . ?
C66 C64 H64 107.7 . . ?
C59 C64 H64 107.7 . . ?
C65 C64 H64 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 112.5(4) . . ?
C63 C67 C68 109.3(4) . . ?
C69 C67 C68 109.0(4) . . ?
C63 C67 H67 108.7 . . ?
C69 C67 H67 108.7 . . ?
C68 C67 H67 108.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 123.6(4) . . ?
C75 C70 N6 118.4(4) . . ?
C71 C70 N6 118.0(4) . . ?
C72 C71 C70 116.4(4) . . ?
C72 C71 C76 121.3(4) . . ?
C70 C71 C76 122.2(4) . . ?
C73 C72 C71 121.4(5) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 120.5(5) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 121.0(5) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C70 117.0(5) . . ?
C74 C75 C79 121.0(4) . . ?
C70 C75 C79 121.8(4) . . ?
C77 C76 C71 113.8(4) . . ?
C77 C76 C78 108.9(4) . . ?
C71 C76 C78 109.9(4) . . ?
C77 C76 H76 108.0 . . ?
C71 C76 H76 108.0 . . ?
C78 C76 H76 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 C81 113.8(5) . . ?
C75 C79 C80 109.2(4) . . ?
C81 C79 C80 110.5(5) . . ?
C75 C79 H79 107.7 . . ?
C81 C79 H79 107.7 . . ?
C80 C79 H79 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C82 N8 104.9(4) . . ?
N7 C82 Pd4 129.0(3) . . ?
N8 C82 Pd4 125.9(3) . . ?
C84 C83 N7 106.8(4) . . ?
C84 C83 H83 126.6 . . ?
N7 C83 H83 126.6 . . ?
C83 C84 N8 107.0(4) . . ?
C83 C84 H84 126.5 . . ?
N8 C84 H84 126.5 . . ?
C86 C85 C90 122.6(4) . . ?
C86 C85 N7 118.2(4) . . ?
C90 C85 N7 118.8(4) . . ?
C85 C86 C87 117.4(4) . . ?
C85 C86 C91 123.5(4) . . ?
C87 C86 C91 118.8(4) . . ?
C88 C87 C86 120.7(5) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C89 C88 C87 120.2(5) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 121.8(5) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C89 C90 C85 117.2(4) . . ?
C89 C90 C94 121.2(4) . . ?
C85 C90 C94 121.4(4) . . ?
C86 C91 C93 109.4(5) . . ?
C86 C91 C92 112.6(4) . . ?
C93 C91 C92 108.9(4) . . ?
C86 C91 H91 108.7 . . ?
C93 C91 H91 108.7 . . ?
C92 C91 H91 108.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C90 113.0(5) . . ?
C95 C94 C96 110.2(4) . . ?
C90 C94 C96 109.7(4) . . ?
C95 C94 H94 107.9 . . ?
C90 C94 H94 107.9 . . ?
C96 C94 H94 107.9 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 122.7(4) . . ?
C102 C97 N8 118.6(4) . . ?
C98 C97 N8 118.3(4) . . ?
C99 C98 C97 117.0(5) . . ?
C99 C98 C103 120.5(4) . . ?
C97 C98 C103 122.4(4) . . ?
C100 C99 C98 121.5(5) . . ?
C100 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C99 C100 C101 120.5(5) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C100 C101 C102 120.8(5) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C97 C102 C101 117.6(5) . . ?
C97 C102 C106 123.3(4) . . ?
C101 C102 C106 119.0(4) . . ?
C98 C103 C105 110.4(4) . . ?
C98 C103 C104 111.8(4) . . ?
C105 C103 C104 110.6(4) . . ?
C98 C103 H103 108.0 . . ?
C105 C103 H103 108.0 . . ?
C104 C103 H103 108.0 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C108 111.8(4) . . ?
C102 C106 C107 112.2(4) . . ?
C108 C106 C107 109.8(4) . . ?
C102 C106 H106 107.6 . . ?
C108 C106 H106 107.6 . . ?
C107 C106 H106 107.6 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C4 126.5(4) . . ?
C2 N1 C4 122.7(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C16 128.5(4) . . ?
C3 N2 C16 120.1(4) . . ?
C28 N3 C29 109.6(4) . . ?
C28 N3 C31 126.6(4) . . ?
C29 N3 C31 123.8(4) . . ?
C28 N4 C30 110.8(4) . . ?
C28 N4 C43 126.8(4) . . ?
C30 N4 C43 121.8(4) . . ?
C55 N5 C56 110.4(4) . . ?
C55 N5 C58 128.5(4) . . ?
C56 N5 C58 120.8(4) . . ?
C55 N6 C57 110.5(4) . . ?
C55 N6 C70 126.4(4) . . ?
C57 N6 C70 122.7(4) . . ?
C82 N7 C83 110.7(4) . . ?
C82 N7 C85 128.1(4) . . ?
C83 N7 C85 121.2(4) . . ?
C82 N8 C84 110.6(4) . . ?
C82 N8 C97 129.7(4) . . ?
C84 N8 C97 119.2(4) . . ?
C1 Pd1 I1 88.87(12) . . ?
C1 Pd1 I2 97.68(12) . . ?
I1 Pd1 I2 172.883(18) . . ?
C1 Pd1 I3 177.33(13) . . ?
I1 Pd1 I3 89.300(15) . . ?
I2 Pd1 I3 84.241(14) . . ?
C28 Pd2 I3 90.16(13) . . ?
C28 Pd2 I4 95.56(13) . . ?
I3 Pd2 I4 172.232(19) . . ?
C28 Pd2 I2 173.64(14) . . ?
I3 Pd2 I2 84.753(15) . . ?
I4 Pd2 I2 89.875(15) . . ?
C55 Pd3 I5 94.54(13) . . ?
C55 Pd3 I7 92.51(12) . . ?
I5 Pd3 I7 171.236(18) . . ?
C55 Pd3 I6 175.62(13) . . ?
I5 Pd3 I6 89.368(14) . . ?
I7 Pd3 I6 83.786(13) . . ?
C82 Pd4 I8 92.91(13) . . ?
C82 Pd4 I6 93.30(13) . . ?
I8 Pd4 I6 173.716(17) . . ?
C82 Pd4 I7 176.01(13) . . ?
I8 Pd4 I7 89.644(14) . . ?
I6 Pd4 I7 84.204(14) . . ?
Pd1 I2 Pd2 89.743(15) . . ?
Pd2 I3 Pd1 89.670(14) . . ?
Pd4 I6 Pd3 90.557(14) . . ?
Pd3 I7 Pd4 91.134(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.4(5) . . . . ?
C9 C4 C5 C6 -3.1(7) . . . . ?
N1 C4 C5 C6 -178.7(4) . . . . ?
C9 C4 C5 C13 171.9(4) . . . . ?
N1 C4 C5 C13 -3.7(7) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C13 C5 C6 C7 -174.4(5) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C4 -2.0(7) . . . . ?
C7 C8 C9 C10 173.6(4) . . . . ?
C5 C4 C9 C8 3.8(7) . . . . ?
N1 C4 C9 C8 179.4(4) . . . . ?
C5 C4 C9 C10 -171.7(4) . . . . ?
N1 C4 C9 C10 3.8(7) . . . . ?
C8 C9 C10 C12 -92.3(6) . . . . ?
C4 C9 C10 C12 83.1(6) . . . . ?
C8 C9 C10 C11 29.8(6) . . . . ?
C4 C9 C10 C11 -154.8(4) . . . . ?
C6 C5 C13 C14 78.2(6) . . . . ?
C4 C5 C13 C14 -96.5(6) . . . . ?
C6 C5 C13 C15 -44.2(7) . . . . ?
C4 C5 C13 C15 141.1(5) . . . . ?
C21 C16 C17 C18 -0.3(7) . . . . ?
N2 C16 C17 C18 -174.1(4) . . . . ?
C21 C16 C17 C22 175.1(4) . . . . ?
N2 C16 C17 C22 1.3(7) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C22 C17 C18 C19 -175.4(5) . . . . ?
C17 C18 C19 C20 0.3(9) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
N2 C16 C21 C20 173.9(4) . . . . ?
C17 C16 C21 C25 -175.0(5) . . . . ?
N2 C16 C21 C25 -1.3(7) . . . . ?
C19 C20 C21 C16 0.3(8) . . . . ?
C19 C20 C21 C25 175.6(5) . . . . ?
C18 C17 C22 C24 85.6(6) . . . . ?
C16 C17 C22 C24 -89.6(6) . . . . ?
C18 C17 C22 C23 -37.7(7) . . . . ?
C16 C17 C22 C23 147.0(5) . . . . ?
C16 C21 C25 C26 -137.7(5) . . . . ?
C20 C21 C25 C26 47.2(7) . . . . ?
C16 C21 C25 C27 99.8(6) . . . . ?
C20 C21 C25 C27 -75.2(6) . . . . ?
N3 C29 C30 N4 -1.2(5) . . . . ?
C36 C31 C32 C33 5.9(7) . . . . ?
N3 C31 C32 C33 -176.1(5) . . . . ?
C36 C31 C32 C37 -167.9(5) . . . . ?
N3 C31 C32 C37 10.1(7) . . . . ?
C31 C32 C33 C34 -2.4(8) . . . . ?
C37 C32 C33 C34 171.3(5) . . . . ?
C32 C33 C34 C35 -1.7(9) . . . . ?
C33 C34 C35 C36 2.5(9) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C34 C35 C36 C40 -175.8(5) . . . . ?
C32 C31 C36 C35 -5.1(8) . . . . ?
N3 C31 C36 C35 176.9(5) . . . . ?
C32 C31 C36 C40 171.3(5) . . . . ?
N3 C31 C36 C40 -6.7(8) . . . . ?
C33 C32 C37 C38 27.7(7) . . . . ?
C31 C32 C37 C38 -158.8(5) . . . . ?
C33 C32 C37 C39 -95.6(6) . . . . ?
C31 C32 C37 C39 77.9(6) . . . . ?
C35 C36 C40 C41 -43.6(7) . . . . ?
C31 C36 C40 C41 140.0(5) . . . . ?
C35 C36 C40 C42 78.1(6) . . . . ?
C31 C36 C40 C42 -98.3(6) . . . . ?
C48 C43 C44 C45 2.7(7) . . . . ?
N4 C43 C44 C45 178.4(4) . . . . ?
C48 C43 C44 C49 -171.0(4) . . . . ?
N4 C43 C44 C49 4.6(7) . . . . ?
C43 C44 C45 C46 -2.9(7) . . . . ?
C49 C44 C45 C46 171.1(5) . . . . ?
C44 C45 C46 C47 0.5(8) . . . . ?
C45 C46 C47 C48 2.2(8) . . . . ?
C46 C47 C48 C43 -2.3(7) . . . . ?
C46 C47 C48 C52 -178.3(5) . . . . ?
C44 C43 C48 C47 -0.2(7) . . . . ?
N4 C43 C48 C47 -176.0(4) . . . . ?
C44 C43 C48 C52 175.6(4) . . . . ?
N4 C43 C48 C52 -0.2(7) . . . . ?
C43 C44 C49 C51 102.7(5) . . . . ?
C45 C44 C49 C51 -71.0(6) . . . . ?
C43 C44 C49 C50 -134.1(5) . . . . ?
C45 C44 C49 C50 52.2(6) . . . . ?
C47 C48 C52 C53 -44.7(7) . . . . ?
C43 C48 C52 C53 139.6(5) . . . . ?
C47 C48 C52 C54 78.0(6) . . . . ?
C43 C48 C52 C54 -97.7(5) . . . . ?
N5 C56 C57 N6 0.2(5) . . . . ?
C63 C58 C59 C60 -3.3(7) . . . . ?
N5 C58 C59 C60 -175.6(4) . . . . ?
C63 C58 C59 C64 172.7(4) . . . . ?
N5 C58 C59 C64 0.4(7) . . . . ?
C58 C59 C60 C61 -0.1(8) . . . . ?
C64 C59 C60 C61 -176.2(5) . . . . ?
C59 C60 C61 C62 2.3(9) . . . . ?
C60 C61 C62 C63 -1.2(10) . . . . ?
C59 C58 C63 C62 4.3(7) . . . . ?
N5 C58 C63 C62 176.6(5) . . . . ?
C59 C58 C63 C67 -172.2(5) . . . . ?
N5 C58 C63 C67 0.2(7) . . . . ?
C61 C62 C63 C58 -2.0(9) . . . . ?
C61 C62 C63 C67 174.6(5) . . . . ?
C60 C59 C64 C66 88.2(6) . . . . ?
C58 C59 C64 C66 -87.7(6) . . . . ?
C60 C59 C64 C65 -35.3(7) . . . . ?
C58 C59 C64 C65 148.8(5) . . . . ?
C58 C63 C67 C69 -137.7(5) . . . . ?
C62 C63 C67 C69 45.9(7) . . . . ?
C58 C63 C67 C68 101.1(6) . . . . ?
C62 C63 C67 C68 -75.2(6) . . . . ?
C75 C70 C71 C72 3.5(7) . . . . ?
N6 C70 C71 C72 -177.5(4) . . . . ?
C75 C70 C71 C76 -171.8(4) . . . . ?
N6 C70 C71 C76 7.2(6) . . . . ?
C70 C71 C72 C73 -0.7(7) . . . . ?
C76 C71 C72 C73 174.6(4) . . . . ?
C71 C72 C73 C74 -2.1(7) . . . . ?
C72 C73 C74 C75 2.3(7) . . . . ?
C73 C74 C75 C70 0.3(7) . . . . ?
C73 C74 C75 C79 -174.3(5) . . . . ?
C71 C70 C75 C74 -3.3(7) . . . . ?
N6 C70 C75 C74 177.7(4) . . . . ?
C71 C70 C75 C79 171.3(4) . . . . ?
N6 C70 C75 C79 -7.7(7) . . . . ?
C72 C71 C76 C77 38.1(6) . . . . ?
C70 C71 C76 C77 -146.9(4) . . . . ?
C72 C71 C76 C78 -84.2(5) . . . . ?
C70 C71 C76 C78 90.8(5) . . . . ?
C74 C75 C79 C81 -35.1(7) . . . . ?
C70 C75 C79 C81 150.6(5) . . . . ?
C74 C75 C79 C80 88.9(6) . . . . ?
C70 C75 C79 C80 -85.4(6) . . . . ?
N7 C83 C84 N8 -1.5(5) . . . . ?
C90 C85 C86 C87 -3.8(7) . . . . ?
N7 C85 C86 C87 -176.4(4) . . . . ?
C90 C85 C86 C91 170.0(5) . . . . ?
N7 C85 C86 C91 -2.6(7) . . . . ?
C85 C86 C87 C88 0.0(7) . . . . ?
C91 C86 C87 C88 -174.1(5) . . . . ?
C86 C87 C88 C89 2.2(7) . . . . ?
C87 C88 C89 C90 -0.6(7) . . . . ?
C88 C89 C90 C85 -3.1(7) . . . . ?
C88 C89 C90 C94 172.5(4) . . . . ?
C86 C85 C90 C89 5.3(7) . . . . ?
N7 C85 C90 C89 177.9(4) . . . . ?
C86 C85 C90 C94 -170.2(4) . . . . ?
N7 C85 C90 C94 2.3(6) . . . . ?
C85 C86 C91 C93 -96.7(6) . . . . ?
C87 C86 C91 C93 77.0(6) . . . . ?
C85 C86 C91 C92 142.2(5) . . . . ?
C87 C86 C91 C92 -44.1(6) . . . . ?
C89 C90 C94 C95 34.0(6) . . . . ?
C85 C90 C94 C95 -150.6(5) . . . . ?
C89 C90 C94 C96 -89.3(6) . . . . ?
C85 C90 C94 C96 86.1(6) . . . . ?
C102 C97 C98 C99 1.9(7) . . . . ?
N8 C97 C98 C99 174.1(4) . . . . ?
C102 C97 C98 C103 -174.4(4) . . . . ?
N8 C97 C98 C103 -2.2(6) . . . . ?
C97 C98 C99 C100 -1.5(7) . . . . ?
C103 C98 C99 C100 174.8(5) . . . . ?
C98 C99 C100 C101 0.9(8) . . . . ?
C99 C100 C101 C102 -0.6(8) . . . . ?
C98 C97 C102 C101 -1.6(7) . . . . ?
N8 C97 C102 C101 -173.8(4) . . . . ?
C98 C97 C102 C106 175.5(4) . . . . ?
N8 C97 C102 C106 3.4(7) . . . . ?
C100 C101 C102 C97 0.9(7) . . . . ?
C100 C101 C102 C106 -176.3(5) . . . . ?
C99 C98 C103 C105 -76.3(6) . . . . ?
C97 C98 C103 C105 99.9(5) . . . . ?
C99 C98 C103 C104 47.3(6) . . . . ?
C97 C98 C103 C104 -136.6(5) . . . . ?
C97 C102 C106 C108 -100.9(5) . . . . ?
C101 C102 C106 C108 76.1(6) . . . . ?
C97 C102 C106 C107 135.1(5) . . . . ?
C101 C102 C106 C107 -47.8(6) . . . . ?
N2 C1 N1 C2 0.6(5) . . . . ?
Pd1 C1 N1 C2 -172.4(3) . . . . ?
N2 C1 N1 C4 -175.8(4) . . . . ?
Pd1 C1 N1 C4 11.2(6) . . . . ?
C3 C2 N1 C1 -1.3(5) . . . . ?
C3 C2 N1 C4 175.3(4) . . . . ?
C5 C4 N1 C1 -97.8(5) . . . . ?
C9 C4 N1 C1 86.4(6) . . . . ?
C5 C4 N1 C2 86.2(6) . . . . ?
C9 C4 N1 C2 -89.6(6) . . . . ?
N1 C1 N2 C3 0.3(5) . . . . ?
Pd1 C1 N2 C3 173.4(3) . . . . ?
N1 C1 N2 C16 170.1(4) . . . . ?
Pd1 C1 N2 C16 -16.8(7) . . . . ?
C2 C3 N2 C1 -1.1(5) . . . . ?
C2 C3 N2 C16 -171.9(4) . . . . ?
C21 C16 N2 C1 108.0(6) . . . . ?
C17 C16 N2 C1 -78.0(6) . . . . ?
C21 C16 N2 C3 -83.1(6) . . . . ?
C17 C16 N2 C3 91.0(5) . . . . ?
N4 C28 N3 C29 0.6(5) . . . . ?
Pd2 C28 N3 C29 -172.5(3) . . . . ?
N4 C28 N3 C31 -178.9(4) . . . . ?
Pd2 C28 N3 C31 8.0(7) . . . . ?
C30 C29 N3 C28 0.4(5) . . . . ?
C30 C29 N3 C31 179.9(4) . . . . ?
C36 C31 N3 C28 -115.0(5) . . . . ?
C32 C31 N3 C28 67.0(6) . . . . ?
C36 C31 N3 C29 65.6(6) . . . . ?
C32 C31 N3 C29 -112.5(5) . . . . ?
N3 C28 N4 C30 -1.4(5) . . . . ?
Pd2 C28 N4 C30 171.5(3) . . . . ?
N3 C28 N4 C43 169.5(4) . . . . ?
Pd2 C28 N4 C43 -17.6(7) . . . . ?
C29 C30 N4 C28 1.6(6) . . . . ?
C29 C30 N4 C43 -169.8(4) . . . . ?
C44 C43 N4 C28 84.1(6) . . . . ?
C48 C43 N4 C28 -100.0(5) . . . . ?
C44 C43 N4 C30 -105.9(5) . . . . ?
C48 C43 N4 C30 70.0(6) . . . . ?
N6 C55 N5 C56 -1.4(5) . . . . ?
Pd3 C55 N5 C56 170.7(3) . . . . ?
N6 C55 N5 C58 172.9(4) . . . . ?
Pd3 C55 N5 C58 -15.0(7) . . . . ?
C57 C56 N5 C55 0.8(5) . . . . ?
C57 C56 N5 C58 -174.0(4) . . . . ?
C63 C58 N5 C55 109.7(6) . . . . ?
C59 C58 N5 C55 -77.6(6) . . . . ?
C63 C58 N5 C56 -76.5(6) . . . . ?
C59 C58 N5 C56 96.1(5) . . . . ?
N5 C55 N6 C57 1.5(5) . . . . ?
Pd3 C55 N6 C57 -170.6(3) . . . . ?
N5 C55 N6 C70 -171.5(4) . . . . ?
Pd3 C55 N6 C70 16.4(6) . . . . ?
C56 C57 N6 C55 -1.1(5) . . . . ?
C56 C57 N6 C70 172.2(4) . . . . ?
C75 C70 N6 C55 -87.3(6) . . . . ?
C71 C70 N6 C55 93.6(5) . . . . ?
C75 C70 N6 C57 100.5(5) . . . . ?
C71 C70 N6 C57 -78.6(6) . . . . ?
N8 C82 N7 C83 -1.0(5) . . . . ?
Pd4 C82 N7 C83 -176.1(3) . . . . ?
N8 C82 N7 C85 179.8(4) . . . . ?
Pd4 C82 N7 C85 4.7(7) . . . . ?
C84 C83 N7 C82 1.6(5) . . . . ?
C84 C83 N7 C85 -179.1(4) . . . . ?
C86 C85 N7 C82 -109.9(5) . . . . ?
C90 C85 N7 C82 77.3(6) . . . . ?
C86 C85 N7 C83 71.0(6) . . . . ?
C90 C85 N7 C83 -101.9(5) . . . . ?
N7 C82 N8 C84 0.1(5) . . . . ?
Pd4 C82 N8 C84 175.4(3) . . . . ?
N7 C82 N8 C97 171.9(4) . . . . ?
Pd4 C82 N8 C97 -12.8(7) . . . . ?
C83 C84 N8 C82 0.9(5) . . . . ?
C83 C84 N8 C97 -171.9(4) . . . . ?
C102 C97 N8 C82 -104.1(6) . . . . ?
C98 C97 N8 C82 83.4(6) . . . . ?
C102 C97 N8 C84 67.1(6) . . . . ?
C98 C97 N8 C84 -105.4(5) . . . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1009074'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H59 Cl2 N3 Pd, 4 (C2 H3 N)'
_chemical_formula_sum            'C81 H71 Cl2 N7 Pd'
_chemical_formula_weight         1319.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.878(4)
_cell_length_b                   13.816(3)
_cell_length_c                   24.980(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.548(13)
_cell_angle_gamma                90
_cell_volume                     7084(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12237
_cell_measurement_theta_min      1.6912
_cell_measurement_theta_max      31.0247

_exptl_crystal_description       Chunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63422
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8121
_reflns_number_gt                7822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?





_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+15.8168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8121
_refine_ls_number_parameters     442
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2500 0.2024(3) 0.0000 0.0248(7) Uani 1 2 d S T P A .
C2 C 0.26737(12) 0.35840(19) 0.02536(10) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.31787(13) 0.23062(19) 0.09168(10) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.28662(13) 0.1892(2) 0.13152(11) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.32569(14) 0.1589(2) 0.18005(11) 0.0338(6) Uani 1 1 d . . . . .
H5 H 0.3060 0.1308 0.2068 0.041 Uiso 1 1 calc R U . . .
C6 C 0.39307(15) 0.1694(2) 0.18974(12) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.42140(14) 0.2128(2) 0.14950(12) 0.0365(6) Uani 1 1 d . . . . .
H7 H 0.4664 0.2203 0.1557 0.044 Uiso 1 1 calc R U . . .
C8 C 0.38544(13) 0.2453(2) 0.10075(11) 0.0287(5) Uani 1 1 d . . . . .
C9 C 0.21257(13) 0.1892(2) 0.12456(11) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.1956 0.1712 0.0867 0.036 Uiso 1 1 calc R U . . .
C10 C 0.18736(14) 0.1136(2) 0.16049(11) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.19652(19) 0.0162(2) 0.15051(13) 0.0465(8) Uani 1 1 d . . . . .
H11 H 0.2176 -0.0015 0.1223 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1747(2) -0.0556(3) 0.18193(15) 0.0520(9) Uani 1 1 d . . . . .
H12 H 0.1823 -0.1204 0.1752 0.062 Uiso 1 1 calc R U . . .
C13 C 0.14172(19) -0.0305(3) 0.22309(14) 0.0487(8) Uani 1 1 d . . . . .
H13 H 0.1268 -0.0782 0.2440 0.058 Uiso 1 1 calc R U . . .
C14 C 0.13108(19) 0.0664(3) 0.23287(14) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.1080 0.0838 0.2599 0.057 Uiso 1 1 calc R U . . .
C15 C 0.15485(15) 0.1379(2) 0.20228(12) 0.0379(6) Uani 1 1 d . . . . .
H15 H 0.1488 0.2028 0.2100 0.045 Uiso 1 1 calc R U . . .
C16 C 0.18750(13) 0.2915(2) 0.13285(11) 0.0316(6) Uani 1 1 d . . . . .
C17 C 0.12367(15) 0.3162(3) 0.11060(12) 0.0427(7) Uani 1 1 d . . . . .
H17 H 0.0966 0.2710 0.0901 0.051 Uiso 1 1 calc R U . . .
C18 C 0.09983(18) 0.4090(3) 0.11892(14) 0.0517(9) Uani 1 1 d . . . . .
H18 H 0.0571 0.4252 0.1037 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1390(2) 0.4756(3) 0.14911(17) 0.0553(9) Uani 1 1 d . . . . .
H19 H 0.1228 0.5367 0.1548 0.066 Uiso 1 1 calc R U . . .
C20 C 0.20257(19) 0.4527(3) 0.17119(18) 0.0521(9) Uani 1 1 d . . . . .
H20 H 0.2294 0.4986 0.1913 0.063 Uiso 1 1 calc R U . . .
C21 C 0.22636(15) 0.3611(2) 0.16337(14) 0.0395(7) Uani 1 1 d . . . . .
H21 H 0.2691 0.3459 0.1788 0.047 Uiso 1 1 calc R U . . .
C22 C 0.43432(18) 0.1352(3) 0.24304(15) 0.0596(11) Uani 1 1 d . . . . .
C23 C 0.4612(4) 0.0441(6) 0.2434(3) 0.064(2) Uani 0.58 1 d . . P . .
H23A H 0.4891 0.0410 0.2169 0.095 Uiso 0.58 1 calc R U P . .
H23B H 0.4271 -0.0030 0.2348 0.095 Uiso 0.58 1 calc R U P . .
H23C H 0.4862 0.0308 0.2789 0.095 Uiso 0.58 1 calc R U P . .
C23A C 0.4850(4) 0.1879(7) 0.2643(3) 0.055(2) Uani 0.42 1 d . . P . .
H23D H 0.5068 0.1584 0.2974 0.082 Uiso 0.42 1 calc R U P . .
H23E H 0.4708 0.2516 0.2719 0.082 Uiso 0.42 1 calc R U P . .
H23F H 0.5144 0.1921 0.2390 0.082 Uiso 0.42 1 calc R U P . .
C24 C 0.41808(13) 0.30192(19) 0.06000(11) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.3934 0.2880 0.0235 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41474(12) 0.4113(2) 0.06867(11) 0.0273(5) Uani 1 1 d . . . . .
C26 C 0.40245(18) 0.4526(2) 0.11659(13) 0.0420(7) Uani 1 1 d . . . . .
H26 H 0.3961 0.4130 0.1453 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3996(2) 0.5525(3) 0.12192(15) 0.0526(9) Uani 1 1 d . . . . .
H27 H 0.3905 0.5790 0.1539 0.063 Uiso 1 1 calc R U . . .
C28 C 0.41003(18) 0.6129(2) 0.08035(15) 0.0467(8) Uani 1 1 d . . . . .
H28 H 0.4092 0.6798 0.0846 0.056 Uiso 1 1 calc R U . . .
C29 C 0.42177(16) 0.5726(2) 0.03225(14) 0.0409(7) Uani 1 1 d . . . . .
H29 H 0.4281 0.6125 0.0037 0.049 Uiso 1 1 calc R U . . .
C30 C 0.42407(14) 0.4730(2) 0.02675(12) 0.0333(6) Uani 1 1 d . . . . .
H30 H 0.4320 0.4467 -0.0057 0.040 Uiso 1 1 calc R U . . .
C31 C 0.48834(13) 0.2703(2) 0.06077(11) 0.0286(5) Uani 1 1 d . . . . .
C32 C 0.50181(15) 0.2022(2) 0.02312(12) 0.0347(6) Uani 1 1 d . . . . .
H32 H 0.4682 0.1781 -0.0031 0.042 Uiso 1 1 calc R U . . .
C33 C 0.56556(16) 0.1698(2) 0.02469(14) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.5742 0.1247 -0.0007 0.050 Uiso 1 1 calc R U . . .
C34 C 0.61550(16) 0.2045(2) 0.06361(14) 0.0442(7) Uani 1 1 d . . . . .
H34 H 0.6577 0.1816 0.0652 0.053 Uiso 1 1 calc R U . . .
C35 C 0.60283(15) 0.2736(3) 0.10045(14) 0.0435(7) Uani 1 1 d . . . . .
H35 H 0.6368 0.2977 0.1264 0.052 Uiso 1 1 calc R U . . .
C36 C 0.54001(14) 0.3070(2) 0.09892(13) 0.0361(6) Uani 1 1 d . . . . .
H36 H 0.5321 0.3542 0.1235 0.043 Uiso 1 1 calc R U . . .
N2 N 0.2571(12) -0.0906(3) 0.0055(12) 0.043(4) Uani 0.5 1 d D U P A -1
C37 C 0.2527(13) -0.1786(7) 0.0096(9) 0.089(5) Uani 0.5 1 d D U P A -1
C38 C 0.2549(10) -0.2783(7) 0.0127(12) 0.130(8) Uani 0.5 1 d D U P A -1
H38A H 0.2667 -0.3015 0.0393 0.195 Uiso 0.5 1 d R U P A -1
H38B H 0.2840 -0.3015 -0.0192 0.195 Uiso 0.5 1 d R U P A -1
H38C H 0.2110 -0.3015 -0.0121 0.195 Uiso 0.5 1 d R U P A -1
N3 N 0.2862(15) 0.787(2) 0.1160(11) 0.161(9) Uiso 0.27 1 d D U P B 1
C39 C 0.3154(15) 0.821(2) 0.1600(12) 0.132(6) Uiso 0.27 1 d D U P B 1
C40 C 0.3368(18) 0.881(3) 0.2028(13) 0.145(9) Uiso 0.27 1 d D U P B 1
H40A H 0.3324 0.9473 0.1909 0.218 Uiso 0.27 1 calc R U P B 1
H40B H 0.3818 0.8677 0.2172 0.218 Uiso 0.27 1 calc R U P B 1
H40C H 0.3114 0.8708 0.2307 0.218 Uiso 0.27 1 calc R U P B 1
N3A N 0.3421(6) 0.8307(8) 0.2282(4) 0.146(4) Uiso 0.73 1 d D U P C 2
C39A C 0.3039(5) 0.7714(8) 0.1996(5) 0.120(3) Uiso 0.73 1 d D U P C 2
C40A C 0.2671(5) 0.7077(7) 0.1687(4) 0.117(3) Uiso 0.73 1 d D U P C 2
H40D H 0.2538 0.7339 0.1328 0.175 Uiso 0.73 1 calc R U P C 2
H40E H 0.2292 0.6938 0.1842 0.175 Uiso 0.73 1 calc R U P C 2
H40F H 0.2914 0.6493 0.1668 0.175 Uiso 0.73 1 calc R U P C 2
C41 C 0.9816(4) 0.0953(4) 0.1237(3) 0.099(2) Uani 1 1 d . . . . .
C42 C 1.0117(2) 0.0186(3) 0.10099(17) 0.0599(10) Uani 1 1 d . . . . .
H42A H 1.0436 0.0440 0.0815 0.090 Uiso 1 1 calc R U . . .
H42B H 0.9795 -0.0171 0.0764 0.090 Uiso 1 1 calc R U . . .
H42C H 1.0326 -0.0235 0.1295 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13965(4) 0.06072(5) -0.00082(3) 0.03583(18) Uani 1 1 d . . . . .
N1 N 0.27870(10) 0.26198(16) 0.04067(8) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.9565(6) 0.1573(5) 0.1419(4) 0.210(5) Uani 1 1 d . . . . .
Pd1 Pd 0.2500 0.06042(2) 0.0000 0.02998(11) Uani 1 2 d S T P . .
H2A H 0.2857(16) 0.406(3) 0.0497(13) 0.032(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.359(3) 2 ?
C1 N1 1.359(3) . ?
C1 Pd1 1.961(4) . ?
C2 C2 1.340(5) 2 ?
C2 N1 1.394(3) . ?
C3 C8 1.402(4) . ?
C3 C4 1.407(4) . ?
C3 N1 1.449(3) . ?
C4 C5 1.396(4) . ?
C4 C9 1.524(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.392(4) . ?
C6 C22 1.522(4) . ?
C7 C8 1.383(4) . ?
C8 C24 1.538(4) . ?
C9 C10 1.532(4) . ?
C9 C16 1.535(4) . ?
C10 C15 1.387(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.395(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.392(4) . ?
C17 C18 1.405(5) . ?
C18 C19 1.363(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.386(5) . ?
C22 C23A 1.313(10) . ?
C22 C23 1.378(8) . ?
C24 C31 1.527(4) . ?
C24 C25 1.530(4) . ?
C25 C30 1.391(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.389(5) . ?
C27 C28 1.380(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.386(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.375(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.384(4) . ?
N2 C37 1.225(10) . ?
N2 Pd1 2.095(5) . ?
C37 C38 1.380(10) . ?
N3 C39 1.250(12) . ?
C39 C40 1.362(13) . ?
N3A C39A 1.269(10) . ?
C39A C40A 1.320(10) . ?
C41 N4 1.140(8) . ?
C41 C42 1.405(7) . ?
Cl1 Pd1 2.3002(9) . ?
Pd1 Cl1 2.3002(9) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N1 105.4(3) 2 . ?
N1 C1 Pd1 127.31(15) 2 . ?
N1 C1 Pd1 127.31(15) . . ?
C2 C2 N1 107.14(14) 2 . ?
C8 C3 C4 121.8(2) . . ?
C8 C3 N1 119.2(2) . . ?
C4 C3 N1 118.9(2) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C9 121.2(2) . . ?
C3 C4 C9 120.8(2) . . ?
C6 C5 C4 122.1(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C22 120.8(3) . . ?
C7 C6 C22 121.2(3) . . ?
C8 C7 C6 122.8(3) . . ?
C7 C8 C3 117.6(2) . . ?
C7 C8 C24 120.8(2) . . ?
C3 C8 C24 121.4(2) . . ?
C4 C9 C10 112.6(2) . . ?
C4 C9 C16 110.4(2) . . ?
C10 C9 C16 112.7(2) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C9 122.9(3) . . ?
C11 C10 C9 118.8(3) . . ?
C10 C11 C12 121.3(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 119.4(3) . . ?
C13 C14 C15 120.2(3) . . ?
C10 C15 C14 120.8(3) . . ?
C17 C16 C21 118.0(3) . . ?
C17 C16 C9 119.9(3) . . ?
C21 C16 C9 122.1(3) . . ?
C16 C17 C18 120.3(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.2(4) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C16 121.3(3) . . ?
C23A C22 C23 101.9(6) . . ?
C23A C22 C6 117.8(5) . . ?
C23 C22 C6 117.0(4) . . ?
C31 C24 C25 110.4(2) . . ?
C31 C24 C8 112.8(2) . . ?
C25 C24 C8 111.8(2) . . ?
C30 C25 C26 118.0(3) . . ?
C30 C25 C24 118.8(2) . . ?
C26 C25 C24 123.2(3) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 120.9(3) . . ?
C27 C28 C29 119.1(3) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C25 121.5(3) . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 C24 119.7(3) . . ?
C36 C31 C24 121.7(2) . . ?
C31 C32 C33 120.3(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 120.4(3) . . ?
C35 C36 C31 120.5(3) . . ?
C37 N2 Pd1 171(2) . . ?
N2 C37 C38 173(3) . . ?
N3 C39 C40 164(4) . . ?
N3A C39A C40A 176.7(13) . . ?
N4 C41 C42 179.3(12) . . ?
C1 N1 C2 110.2(2) . . ?
C1 N1 C3 125.2(2) . . ?
C2 N1 C3 124.6(2) . . ?
C1 Pd1 N2 175.0(6) . . ?
C1 Pd1 Cl1 89.897(18) . . ?
N2 Pd1 Cl1 93.5(7) . . ?
C1 Pd1 Cl1 89.897(18) . 2 ?
N2 Pd1 Cl1 86.7(7) . 2 ?
Cl1 Pd1 Cl1 179.79(4) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -2.8(4) . . . . ?
N1 C3 C4 C5 179.4(2) . . . . ?
C8 C3 C4 C9 169.8(3) . . . . ?
N1 C3 C4 C9 -7.9(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C9 C4 C5 C6 -172.0(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C6 C22 -179.8(3) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C22 C6 C7 C8 -179.6(3) . . . . ?
C6 C7 C8 C3 -1.9(5) . . . . ?
C6 C7 C8 C24 173.8(3) . . . . ?
C4 C3 C8 C7 3.4(4) . . . . ?
N1 C3 C8 C7 -178.8(2) . . . . ?
C4 C3 C8 C24 -172.3(2) . . . . ?
N1 C3 C8 C24 5.5(4) . . . . ?
C5 C4 C9 C10 -27.0(4) . . . . ?
C3 C4 C9 C10 160.6(2) . . . . ?
C5 C4 C9 C16 99.9(3) . . . . ?
C3 C4 C9 C16 -72.4(3) . . . . ?
C4 C9 C10 C15 115.3(3) . . . . ?
C16 C9 C10 C15 -10.3(4) . . . . ?
C4 C9 C10 C11 -65.6(3) . . . . ?
C16 C9 C10 C11 168.8(3) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C11 C10 C15 C14 -1.0(5) . . . . ?
C9 C10 C15 C14 178.1(3) . . . . ?
C13 C14 C15 C10 2.3(5) . . . . ?
C4 C9 C16 C17 157.5(2) . . . . ?
C10 C9 C16 C17 -75.7(3) . . . . ?
C4 C9 C16 C21 -24.0(3) . . . . ?
C10 C9 C16 C21 102.8(3) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C9 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C20 C21 C16 0.9(6) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
C9 C16 C21 C20 -178.9(3) . . . . ?
C5 C6 C22 C23A -142.7(6) . . . . ?
C7 C6 C22 C23A 36.8(7) . . . . ?
C5 C6 C22 C23 95.3(6) . . . . ?
C7 C6 C22 C23 -85.3(6) . . . . ?
C7 C8 C24 C31 32.5(4) . . . . ?
C3 C8 C24 C31 -152.0(3) . . . . ?
C7 C8 C24 C25 -92.6(3) . . . . ?
C3 C8 C24 C25 82.9(3) . . . . ?
C31 C24 C25 C30 72.3(3) . . . . ?
C8 C24 C25 C30 -161.3(2) . . . . ?
C31 C24 C25 C26 -108.1(3) . . . . ?
C8 C24 C25 C26 18.4(4) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 C27 -179.6(3) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C24 C25 C30 C29 -179.8(3) . . . . ?
C25 C24 C31 C32 -138.4(3) . . . . ?
C8 C24 C31 C32 95.7(3) . . . . ?
C25 C24 C31 C36 42.5(3) . . . . ?
C8 C24 C31 C36 -83.4(3) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
C24 C31 C32 C33 -177.5(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C32 C31 C36 C35 -2.3(4) . . . . ?
C24 C31 C36 C35 176.8(3) . . . . ?
N1 C1 N1 C2 0.45(12) 2 . . . ?
Pd1 C1 N1 C2 -179.55(12) . . . . ?
N1 C1 N1 C3 -177.0(3) 2 . . . ?
Pd1 C1 N1 C3 3.0(3) . . . . ?
C2 C2 N1 C1 -1.2(3) 2 . . . ?
C2 C2 N1 C3 176.3(3) 2 . . . ?
C8 C3 N1 C1 108.0(3) . . . . ?
C4 C3 N1 C1 -74.2(3) . . . . ?
C8 C3 N1 C2 -69.2(3) . . . . ?
C4 C3 N1 C2 108.7(3) . . . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1009075'
