# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1502527'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_block_code                jrw_195
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Dichlorobis(3-benzyl-5-[4-{2,3,4,5,6-penta(4-tert-butylphenyl)phenyl}phenyl]-1,2,3-triazole)palladium(II) hepta(dichloromethane) solvate'
_chemical_name_common            '[PdCl2{Bn-tzl-HPB(tBu)5}2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C142 H154 Cl2 N6 Pd, 7(C H2 Cl2)'
_chemical_formula_sum            'C149 H168 Cl16 N6 Pd'
_chemical_formula_weight         2716.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4144(3)
_cell_length_b                   17.9604(4)
_cell_length_c                   33.3206(6)
_cell_angle_alpha                97.426(2)
_cell_angle_beta                 96.076(2)
_cell_angle_gamma                105.190(2)
_cell_volume                     7033.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    27051
_cell_measurement_theta_min      3.4520
_cell_measurement_theta_max      74.2110

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3226
_exptl_crystal_size_mid          0.1413
_exptl_crystal_size_min          0.0414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2844
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  1.084

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28. 
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_crystal_preparation       
;
Crystals were grown by layered diffusion of methanol into a concentrated 
solution of dichloromethane.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64885
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         74.42
_reflns_number_total             27763
_reflns_number_gt                23331
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.999

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2016)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.

 The largest residual electron density maximum is 5.45 e Å-3 and is 
 located in close proximity to Pd1 (Pd1-Q1 = 0.891 Å). Two other large
 maxima (Q2 = 4.69 e Å-3 and Q3 = 4.62e Å-3) are also in close proximity 
 to Pd1 (Pd1-Q2 = 0.975 Å and Pd1-Q3 = 0.937 Å). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1664P)²+45.1224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27763
_refine_ls_number_parameters     1579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.3100
_refine_ls_wR_factor_gt          0.2992
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         5.464
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.175


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26839(3) 0.18061(3) 0.047626(12) 0.02685(14) Uani 1 1 d . . .
Cl1 Cl 0.22705(16) 0.29666(10) 0.04236(6) 0.0484(4) Uani 1 1 d . . .
Cl2 Cl 0.31178(14) 0.06597(10) 0.05206(6) 0.0445(4) Uani 1 1 d . . .
Cl3 Cl 0.4196(2) 0.28360(14) -0.07657(9) 0.0684(6) Uani 1 1 d . . .
Cl4 Cl 0.3648(2) 0.11475(14) -0.08593(11) 0.0848(9) Uani 1 1 d . . .
Cl5 Cl 0.6080(3) 0.10640(15) -0.00802(8) 0.0790(8) Uani 1 1 d . . .
Cl6 Cl 0.7072(2) 0.14722(16) 0.07696(9) 0.0747(7) Uani 1 1 d . . .
Cl7 Cl 0.25387(16) -0.10370(13) 0.28285(7) 0.0543(5) Uani 1 1 d . . .
Cl8 Cl 0.49046(18) -0.05661(16) 0.31824(9) 0.0715(7) Uani 1 1 d . . .
Cl9 Cl -0.09652(18) -0.06093(13) 0.45138(6) 0.0537(5) Uani 1 1 d . . .
Cl10 Cl -0.33574(19) -0.10093(14) 0.41794(7) 0.0618(5) Uani 1 1 d . . .
Cl11 Cl 0.3205(2) 0.59250(16) 0.49394(7) 0.0644(6) Uani 1 1 d . . .
Cl12 Cl 0.0887(3) 0.5113(3) 0.46382(11) 0.1034(11) Uani 1 1 d . . .
Cl13 Cl 0.02277(15) 0.53956(12) 0.25604(7) 0.0504(4) Uani 1 1 d . . .
Cl14 Cl -0.21877(14) 0.47846(12) 0.22867(7) 0.0503(4) Uani 1 1 d . . .
Cl15 Cl 0.6002(3) 0.51539(18) 0.13463(8) 0.0775(7) Uani 1 1 d . . .
Cl16 Cl 0.4043(3) 0.53187(17) 0.08243(8) 0.0768(7) Uani 1 1 d . . .
N101 N 0.1054(4) 0.1241(3) 0.02425(15) 0.0285(10) Uani 1 1 d . . .
N102 N 0.0850(4) 0.1214(3) -0.01546(16) 0.0317(11) Uani 1 1 d . . .
N103 N -0.0272(4) 0.0890(3) -0.02560(15) 0.0326(11) Uani 1 1 d . . .
N201 N 0.4293(4) 0.2433(3) 0.06293(15) 0.0292(11) Uani 1 1 d . . .
N202 N 0.4829(5) 0.2515(3) 0.03094(16) 0.0351(12) Uani 1 1 d . . .
N203 N 0.5859(4) 0.2971(3) 0.04587(17) 0.0345(12) Uani 1 1 d . . .
C101 C 0.4972(5) 0.2846(3) 0.09784(18) 0.0277(12) Uani 1 1 d . . .
C102 C 0.5983(5) 0.3194(4) 0.0861(2) 0.0338(14) Uani 1 1 d . . .
H102 H 0.6638 0.3526 0.1032 0.041 Uiso 1 1 calc R . .
C103 C 0.6646(6) 0.3208(4) 0.0167(2) 0.0405(16) Uani 1 1 d . . .
H10A H 0.6281 0.2953 -0.0114 0.049 Uiso 1 1 calc R . .
H10B H 0.7326 0.3029 0.0230 0.049 Uiso 1 1 calc R . .
C104 C 0.6991(6) 0.4083(4) 0.0186(2) 0.0414(16) Uani 1 1 d . . .
C105 C 0.8084(8) 0.4448(5) 0.0134(2) 0.058(2) Uani 1 1 d . . .
H105 H 0.8605 0.4149 0.0097 0.069 Uiso 1 1 calc R . .
C106 C 0.8421(11) 0.5248(7) 0.0138(3) 0.086(4) Uani 1 1 d . . .
H106 H 0.9162 0.5497 0.0091 0.103 Uiso 1 1 calc R . .
C107 C 0.7671(15) 0.5678(6) 0.0209(3) 0.102(6) Uani 1 1 d . . .
H107 H 0.7899 0.6228 0.0217 0.122 Uiso 1 1 calc R . .
C108 C 0.6605(14) 0.5319(7) 0.0268(3) 0.088(4) Uani 1 1 d . . .
H108 H 0.6092 0.5617 0.0319 0.106 Uiso 1 1 calc R . .
C109 C 0.6268(10) 0.4513(6) 0.0252(3) 0.066(2) Uani 1 1 d . . .
H109 H 0.5518 0.4263 0.0288 0.079 Uiso 1 1 calc R . .
C110 C 0.3922(4) 0.3243(3) 0.26229(15) 0.0167(9) Uani 1 1 d . . .
C111 C 0.4173(4) 0.3149(3) 0.21931(16) 0.0193(10) Uani 1 1 d . . .
C112 C 0.3380(5) 0.3124(3) 0.18633(17) 0.0223(10) Uani 1 1 d . . .
H112 H 0.2667 0.3191 0.1911 0.027 Uiso 1 1 calc R . .
C113 C 0.3602(5) 0.3004(3) 0.14651(16) 0.0241(11) Uani 1 1 d . . .
H113 H 0.3039 0.2977 0.1243 0.029 Uiso 1 1 calc R . .
C114 C 0.4655(5) 0.2921(3) 0.13900(17) 0.0246(11) Uani 1 1 d . . .
C115 C 0.5460(5) 0.2953(3) 0.17196(18) 0.0275(12) Uani 1 1 d . . .
H115 H 0.6178 0.2896 0.1672 0.033 Uiso 1 1 calc R . .
C116 C 0.5232(5) 0.3066(3) 0.21152(17) 0.0245(11) Uani 1 1 d . . .
H116 H 0.5793 0.3088 0.2337 0.029 Uiso 1 1 calc R . .
C120 C 0.3812(4) 0.2605(3) 0.28388(16) 0.0183(10) Uani 1 1 d . . .
C121 C 0.4025(4) 0.1881(3) 0.26313(15) 0.0183(10) Uani 1 1 d . . .
C122 C 0.3307(4) 0.1419(3) 0.22892(16) 0.0210(10) Uani 1 1 d . . .
H122 H 0.2597 0.1509 0.2216 0.025 Uiso 1 1 calc R . .
C123 C 0.3604(4) 0.0827(3) 0.20525(17) 0.0215(10) Uani 1 1 d . . .
H123 H 0.3090 0.0518 0.1823 0.026 Uiso 1 1 calc R . .
C124 C 0.4642(4) 0.0682(3) 0.21465(16) 0.0194(10) Uani 1 1 d . . .
C125 C 0.5338(4) 0.1116(3) 0.25041(16) 0.0208(10) Uani 1 1 d . . .
H125 H 0.6036 0.1014 0.2584 0.025 Uiso 1 1 calc R . .
C126 C 0.5022(4) 0.1696(3) 0.27450(16) 0.0197(10) Uani 1 1 d . . .
H126 H 0.5497 0.1969 0.2991 0.024 Uiso 1 1 calc R . .
C130 C 0.3587(4) 0.2682(3) 0.32412(16) 0.0181(10) Uani 1 1 d . . .
C131 C 0.3458(4) 0.2007(3) 0.34718(16) 0.0188(10) Uani 1 1 d . . .
C132 C 0.2527(4) 0.1359(3) 0.33713(16) 0.0207(10) Uani 1 1 d . . .
H132 H 0.2001 0.1312 0.3134 0.025 Uiso 1 1 calc R . .
C133 C 0.2352(5) 0.0770(3) 0.36161(17) 0.0229(11) Uani 1 1 d . . .
H133 H 0.1695 0.0338 0.3546 0.027 Uiso 1 1 calc R . .
C134 C 0.3117(5) 0.0806(3) 0.39586(16) 0.0221(11) Uani 1 1 d . . .
C135 C 0.4069(5) 0.1453(3) 0.40510(18) 0.0265(12) Uani 1 1 d . . .
H135 H 0.4611 0.1492 0.4282 0.032 Uiso 1 1 calc R . .
C136 C 0.4236(5) 0.2037(3) 0.38124(18) 0.0254(11) Uani 1 1 d . . .
H136 H 0.4894 0.2468 0.3882 0.031 Uiso 1 1 calc R . .
C140 C 0.3440(4) 0.3389(3) 0.34326(15) 0.0167(9) Uani 1 1 d . . .
C141 C 0.3263(4) 0.3468(3) 0.38694(15) 0.0176(10) Uani 1 1 d . . .
C142 C 0.2285(4) 0.3016(3) 0.39958(17) 0.0208(10) Uani 1 1 d . . .
H142 H 0.1683 0.2698 0.3796 0.025 Uiso 1 1 calc R . .
C143 C 0.2188(5) 0.3027(3) 0.44055(17) 0.0239(11) Uani 1 1 d . . .
H143 H 0.1522 0.2712 0.4481 0.029 Uiso 1 1 calc R . .
C144 C 0.3049(5) 0.3493(3) 0.47147(17) 0.0285(12) Uani 1 1 d . . .
C145 C 0.3989(5) 0.3959(4) 0.45845(18) 0.0317(13) Uani 1 1 d . . .
H145 H 0.4580 0.4292 0.4784 0.038 Uiso 1 1 calc R . .
C146 C 0.4092(5) 0.3953(3) 0.41761(17) 0.0262(11) Uani 1 1 d . . .
H146 H 0.4744 0.4288 0.4102 0.031 Uiso 1 1 calc R . .
C150 C 0.3529(4) 0.4018(3) 0.32164(15) 0.0164(9) Uani 1 1 d . . .
C151 C 0.3345(4) 0.4768(3) 0.34027(15) 0.0170(9) Uani 1 1 d . . .
C152 C 0.2263(5) 0.4831(3) 0.34338(17) 0.0230(11) Uani 1 1 d . . .
H152 H 0.1644 0.4372 0.3374 0.028 Uiso 1 1 calc R . .
C153 C 0.2066(5) 0.5550(3) 0.35506(18) 0.0263(12) Uani 1 1 d . . .
H153 H 0.1314 0.5576 0.3559 0.032 Uiso 1 1 calc R . .
C154 C 0.2958(5) 0.6238(3) 0.36559(17) 0.0242(11) Uani 1 1 d . . .
C155 C 0.4047(5) 0.6164(3) 0.36427(18) 0.0250(11) Uani 1 1 d . . .
H155 H 0.4674 0.6614 0.3724 0.030 Uiso 1 1 calc R . .
C156 C 0.4231(4) 0.5451(3) 0.35134(16) 0.0211(10) Uani 1 1 d . . .
H156 H 0.4981 0.5426 0.3500 0.025 Uiso 1 1 calc R . .
C160 C 0.3772(4) 0.3949(3) 0.28101(15) 0.0167(9) Uani 1 1 d . . .
C161 C 0.3941(4) 0.4646(3) 0.25980(15) 0.0171(9) Uani 1 1 d . . .
C162 C 0.3081(4) 0.5007(3) 0.25267(16) 0.0202(10) Uani 1 1 d . . .
H162 H 0.2350 0.4772 0.2588 0.024 Uiso 1 1 calc R . .
C163 C 0.3276(5) 0.5698(3) 0.23693(16) 0.0220(10) Uani 1 1 d . . .
H163 H 0.2674 0.5926 0.2323 0.026 Uiso 1 1 calc R . .
C164 C 0.4333(5) 0.6068(3) 0.22765(16) 0.0207(10) Uani 1 1 d . . .
C165 C 0.5188(4) 0.5703(3) 0.23387(16) 0.0216(10) Uani 1 1 d . . .
H165 H 0.5914 0.5935 0.2274 0.026 Uiso 1 1 calc R . .
C166 C 0.4991(4) 0.4997(3) 0.24961(16) 0.0202(10) Uani 1 1 d . . .
H166 H 0.5584 0.4758 0.2533 0.024 Uiso 1 1 calc R . .
C167 C 0.4996(5) 0.0078(3) 0.18640(17) 0.0251(11) Uani 1 1 d . . .
C168 C 0.5004(7) 0.0331(4) 0.1439(2) 0.0410(16) Uani 1 1 d . . .
H16A H 0.5603 0.0818 0.1456 0.061 Uiso 1 1 calc R . .
H16B H 0.4273 0.0413 0.1348 0.061 Uiso 1 1 calc R . .
H16C H 0.5142 -0.0079 0.1244 0.061 Uiso 1 1 calc R . .
C169 C 0.4153(8) -0.0721(4) 0.1834(2) 0.0450(18) Uani 1 1 d . . .
H16D H 0.4408 -0.1116 0.1669 0.067 Uiso 1 1 calc R . .
H16E H 0.3412 -0.0708 0.1705 0.067 Uiso 1 1 calc R . .
H16F H 0.4095 -0.0852 0.2109 0.067 Uiso 1 1 calc R . .
C170 C 0.6174(7) 0.0037(6) 0.2009(3) 0.059(2) Uani 1 1 d . . .
H17A H 0.6706 0.0559 0.2041 0.088 Uiso 1 1 calc R . .
H17B H 0.6391 -0.0323 0.1807 0.088 Uiso 1 1 calc R . .
H17C H 0.6187 -0.0151 0.2272 0.088 Uiso 1 1 calc R . .
C171 C 0.2904(5) 0.0185(4) 0.42407(18) 0.0296(12) Uani 1 1 d . . .
C172 C 0.2020(7) -0.0572(4) 0.4034(2) 0.0475(18) Uani 1 1 d . . .
H17D H 0.1953 -0.0961 0.4218 0.071 Uiso 1 1 calc R . .
H17E H 0.2252 -0.0774 0.3780 0.071 Uiso 1 1 calc R . .
H17F H 0.1290 -0.0467 0.3972 0.071 Uiso 1 1 calc R . .
C173 C 0.3998(8) -0.0053(5) 0.4350(3) 0.062(2) Uani 1 1 d . . .
H17G H 0.4555 0.0383 0.4531 0.092 Uiso 1 1 calc R . .
H17H H 0.4304 -0.0182 0.4099 0.092 Uiso 1 1 calc R . .
H17I H 0.3828 -0.0510 0.4488 0.092 Uiso 1 1 calc R . .
C174 C 0.2512(11) 0.0508(5) 0.4620(3) 0.074(3) Uani 1 1 d . . .
H17J H 0.3015 0.1030 0.4732 0.112 Uiso 1 1 calc R . .
H17K H 0.2524 0.0161 0.4823 0.112 Uiso 1 1 calc R . .
H17L H 0.1742 0.0544 0.4552 0.112 Uiso 1 1 calc R . .
C175 C 0.2931(7) 0.3457(4) 0.51669(19) 0.0401(16) Uani 1 1 d . . .
C176 C 0.2962(10) 0.2671(5) 0.5252(2) 0.063(3) Uani 1 1 d . . .
H17M H 0.3700 0.2595 0.5213 0.094 Uiso 1 1 calc R . .
H17N H 0.2369 0.2269 0.5065 0.094 Uiso 1 1 calc R . .
H17O H 0.2838 0.2630 0.5535 0.094 Uiso 1 1 calc R . .
C177 C 0.3835(6) 0.4103(4) 0.54511(18) 0.0400(16) Uani 1 1 d . . .
H17P H 0.3716 0.4073 0.5735 0.060 Uiso 1 1 calc R . .
H17Q H 0.3790 0.4613 0.5387 0.060 Uiso 1 1 calc R . .
H17R H 0.4581 0.4041 0.5414 0.060 Uiso 1 1 calc R . .
C178 C 0.1787(7) 0.3593(5) 0.5257(2) 0.0493(19) Uani 1 1 d . . .
H17S H 0.1168 0.3206 0.5073 0.074 Uiso 1 1 calc R . .
H17T H 0.1775 0.4120 0.5213 0.074 Uiso 1 1 calc R . .
H17U H 0.1698 0.3537 0.5541 0.074 Uiso 1 1 calc R . .
C179 C 0.2710(6) 0.7029(4) 0.3759(2) 0.0337(14) Uani 1 1 d . . .
C180 C 0.1999(8) 0.7014(5) 0.4102(2) 0.0488(19) Uani 1 1 d . . .
H18A H 0.2415 0.6923 0.4349 0.073 Uiso 1 1 calc R . .
H18B H 0.1294 0.6593 0.4021 0.073 Uiso 1 1 calc R . .
H18C H 0.1827 0.7517 0.4158 0.073 Uiso 1 1 calc R . .
C181 C 0.3785(8) 0.7704(5) 0.3863(4) 0.081(4) Uani 1 1 d . . .
H18D H 0.3589 0.8198 0.3920 0.122 Uiso 1 1 calc R . .
H18E H 0.4211 0.7715 0.3632 0.122 Uiso 1 1 calc R . .
H18F H 0.4246 0.7633 0.4105 0.122 Uiso 1 1 calc R . .
C182 C 0.1997(9) 0.7169(5) 0.3374(3) 0.055(2) Uani 1 1 d . . .
H18G H 0.1331 0.6719 0.3285 0.083 Uiso 1 1 calc R . .
H18H H 0.2457 0.7235 0.3153 0.083 Uiso 1 1 calc R . .
H18I H 0.1756 0.7642 0.3444 0.083 Uiso 1 1 calc R . .
C183 C 0.4527(5) 0.6866(3) 0.21340(18) 0.0272(12) Uani 1 1 d . . .
C184 C 0.4315(7) 0.7453(4) 0.2473(2) 0.0399(15) Uani 1 1 d . . .
H18J H 0.4796 0.7468 0.2729 0.060 Uiso 1 1 calc R . .
H18K H 0.3521 0.7292 0.2513 0.060 Uiso 1 1 calc R . .
H18L H 0.4493 0.7974 0.2395 0.060 Uiso 1 1 calc R . .
C185 C 0.5730(6) 0.7181(4) 0.2043(2) 0.0419(16) Uani 1 1 d . . .
H18M H 0.6269 0.7219 0.2287 0.063 Uiso 1 1 calc R . .
H18N H 0.5825 0.7701 0.1966 0.063 Uiso 1 1 calc R . .
H18O H 0.5867 0.6826 0.1817 0.063 Uiso 1 1 calc R . .
C186 C 0.3685(6) 0.6793(4) 0.1743(2) 0.0412(16) Uani 1 1 d . . .
H18P H 0.3805 0.7303 0.1653 0.062 Uiso 1 1 calc R . .
H18Q H 0.2911 0.6616 0.1803 0.062 Uiso 1 1 calc R . .
H18R H 0.3806 0.6413 0.1526 0.062 Uiso 1 1 calc R . .
C201 C 0.0106(5) 0.0955(4) 0.04047(18) 0.0272(12) Uani 1 1 d . . .
C202 C -0.0765(5) 0.0723(4) 0.00722(19) 0.0308(13) Uani 1 1 d . . .
H202 H -0.1544 0.0494 0.0078 0.037 Uiso 1 1 calc R . .
C203 C -0.0795(6) 0.0895(4) -0.06645(18) 0.0339(13) Uani 1 1 d . . .
H20A H -0.1381 0.0392 -0.0764 0.041 Uiso 1 1 calc R . .
H20B H -0.0221 0.0948 -0.0852 0.041 Uiso 1 1 calc R . .
C204 C -0.1330(6) 0.1566(4) -0.06685(18) 0.0328(13) Uani 1 1 d . . .
C205 C -0.2444(6) 0.1427(4) -0.0840(2) 0.0385(15) Uani 1 1 d . . .
H205 H -0.2887 0.0908 -0.0947 0.046 Uiso 1 1 calc R . .
C206 C -0.2919(6) 0.2052(5) -0.0855(2) 0.0445(17) Uani 1 1 d . . .
H206 H -0.3684 0.1956 -0.0973 0.053 Uiso 1 1 calc R . .
C207 C -0.2281(6) 0.2800(4) -0.0702(2) 0.0405(15) Uani 1 1 d . . .
H207 H -0.2598 0.3224 -0.0719 0.049 Uiso 1 1 calc R . .
C208 C -0.1181(7) 0.2938(4) -0.0521(2) 0.0445(16) Uani 1 1 d . . .
H208 H -0.0747 0.3457 -0.0409 0.053 Uiso 1 1 calc R . .
C209 C -0.0697(6) 0.2319(4) -0.0502(2) 0.0411(15) Uani 1 1 d . . .
H209 H 0.0060 0.2416 -0.0376 0.049 Uiso 1 1 calc R . .
C210 C -0.0579(4) 0.1019(3) 0.20937(15) 0.0181(10) Uani 1 1 d . . .
C211 C -0.0337(4) 0.0954(3) 0.16643(15) 0.0185(10) Uani 1 1 d . . .
C212 C -0.1097(4) 0.0429(3) 0.13484(16) 0.0204(10) Uani 1 1 d . . .
H212 H -0.1750 0.0080 0.1414 0.024 Uiso 1 1 calc R . .
C213 C -0.0929(5) 0.0403(3) 0.09468(17) 0.0252(11) Uani 1 1 d . . .
H213 H -0.1458 0.0033 0.0741 0.030 Uiso 1 1 calc R . .
C214 C 0.0019(5) 0.0920(3) 0.08372(18) 0.0257(11) Uani 1 1 d . . .
C215 C 0.0816(5) 0.1418(3) 0.11528(17) 0.0257(11) Uani 1 1 d . . .
H215 H 0.1480 0.1756 0.1089 0.031 Uiso 1 1 calc R . .
C216 C 0.0649(4) 0.1425(3) 0.15596(16) 0.0199(10) Uani 1 1 d . . .
H216 H 0.1213 0.1755 0.1770 0.024 Uiso 1 1 calc R . .
C220 C -0.0708(4) 0.1728(3) 0.22966(15) 0.0163(9) Uani 1 1 d . . .
C221 C -0.0556(4) 0.2406(3) 0.20697(16) 0.0190(10) Uani 1 1 d . . .
C222 C -0.1340(5) 0.2398(3) 0.17328(17) 0.0237(11) Uani 1 1 d . . .
H222 H -0.2034 0.1996 0.1673 0.028 Uiso 1 1 calc R . .
C223 C -0.1118(5) 0.2967(3) 0.14870(18) 0.0246(11) Uani 1 1 d . . .
H223 H -0.1669 0.2949 0.1263 0.030 Uiso 1 1 calc R . .
C224 C -0.0111(5) 0.3568(3) 0.15567(18) 0.0244(11) Uani 1 1 d . . .
C225 C 0.0643(5) 0.3596(3) 0.19041(18) 0.0243(11) Uani 1 1 d . . .
H225 H 0.1326 0.4008 0.1968 0.029 Uiso 1 1 calc R . .
C226 C 0.0419(4) 0.3033(3) 0.21601(17) 0.0207(10) Uani 1 1 d . . .
H226 H 0.0937 0.3079 0.2399 0.025 Uiso 1 1 calc R . .
C230 C -0.0955(4) 0.1787(3) 0.26942(16) 0.0179(10) Uani 1 1 d . . .
C231 C -0.1161(4) 0.2510(3) 0.29057(15) 0.0180(10) Uani 1 1 d . . .
C232 C -0.2141(4) 0.2714(3) 0.27873(16) 0.0209(10) Uani 1 1 d . . .
H232 H -0.2622 0.2437 0.2543 0.025 Uiso 1 1 calc R . .
C233 C -0.2433(5) 0.3315(3) 0.30188(17) 0.0235(11) Uani 1 1 d . . .
H233 H -0.3117 0.3430 0.2932 0.028 Uiso 1 1 calc R . .
C234 C -0.1743(5) 0.3754(3) 0.33760(16) 0.0208(10) Uani 1 1 d . . .
C235 C -0.0740(5) 0.3572(3) 0.34817(16) 0.0229(11) Uani 1 1 d . . .
H235 H -0.0237 0.3868 0.3717 0.027 Uiso 1 1 calc R . .
C236 C -0.0452(4) 0.2969(3) 0.32537(16) 0.0213(10) Uani 1 1 d . . .
H236 H 0.0243 0.2866 0.3336 0.026 Uiso 1 1 calc R . .
C240 C -0.1089(4) 0.1133(3) 0.29005(15) 0.0181(10) Uani 1 1 d . . .
C241 C -0.1289(4) 0.1224(3) 0.33377(15) 0.0182(10) Uani 1 1 d . . .
C242 C -0.2283(5) 0.1351(3) 0.34513(17) 0.0239(11) Uani 1 1 d . . .
H242 H -0.2885 0.1333 0.3245 0.029 Uiso 1 1 calc R . .
C243 C -0.2409(5) 0.1503(3) 0.38605(17) 0.0243(11) Uani 1 1 d . . .
H243 H -0.3099 0.1583 0.3928 0.029 Uiso 1 1 calc R . .
C244 C -0.1545(5) 0.1541(3) 0.41756(16) 0.0235(11) Uani 1 1 d . . .
C245 C -0.0566(5) 0.1389(3) 0.40581(17) 0.0251(11) Uani 1 1 d . . .
H245 H 0.0031 0.1392 0.4263 0.030 Uiso 1 1 calc R . .
C246 C -0.0447(4) 0.1233(3) 0.36485(17) 0.0224(11) Uani 1 1 d . . .
H246 H 0.0228 0.1130 0.3579 0.027 Uiso 1 1 calc R . .
C250 C -0.0978(4) 0.0426(3) 0.26992(16) 0.0184(10) Uani 1 1 d . . .
C251 C -0.1173(4) -0.0288(3) 0.28988(15) 0.0179(10) Uani 1 1 d . . .
C252 C -0.2236(4) -0.0659(3) 0.29869(16) 0.0215(10) Uani 1 1 d . . .
H252 H -0.2829 -0.0419 0.2951 0.026 Uiso 1 1 calc R . .
C253 C -0.2449(5) -0.1373(3) 0.31266(17) 0.0246(11) Uani 1 1 d . . .
H253 H -0.3190 -0.1618 0.3175 0.029 Uiso 1 1 calc R . .
C254 C -0.1597(5) -0.1740(3) 0.31982(16) 0.0230(11) Uani 1 1 d . . .
C255 C -0.0521(5) -0.1350(3) 0.31208(17) 0.0221(10) Uani 1 1 d . . .
H255 H 0.0083 -0.1575 0.3172 0.026 Uiso 1 1 calc R . .
C256 C -0.0315(4) -0.0650(3) 0.29726(16) 0.0217(10) Uani 1 1 d . . .
H256 H 0.0423 -0.0409 0.2920 0.026 Uiso 1 1 calc R . .
C260 C -0.0732(4) 0.0367(3) 0.22968(15) 0.0179(10) Uani 1 1 d . . .
C261 C -0.0628(4) -0.0393(3) 0.20897(16) 0.0195(10) Uani 1 1 d . . .
C262 C -0.1575(5) -0.1047(3) 0.19918(18) 0.0238(11) Uani 1 1 d . . .
H262 H -0.2291 -0.0988 0.2039 0.029 Uiso 1 1 calc R . .
C263 C -0.1502(5) -0.1773(3) 0.18293(19) 0.0288(12) Uani 1 1 d . . .
H263 H -0.2168 -0.2197 0.1757 0.035 Uiso 1 1 calc R . .
C264 C -0.0452(5) -0.1896(3) 0.17695(18) 0.0278(12) Uani 1 1 d . . .
C265 C 0.0487(5) -0.1240(4) 0.18544(17) 0.0274(12) Uani 1 1 d . . .
H265 H 0.1204 -0.1298 0.1806 0.033 Uiso 1 1 calc R . .
C266 C 0.0397(5) -0.0501(3) 0.20080(17) 0.0246(11) Uani 1 1 d . . .
H266 H 0.1050 -0.0065 0.2057 0.030 Uiso 1 1 calc R . .
C267 C 0.0143(5) 0.4147(4) 0.1258(2) 0.0328(13) Uani 1 1 d . . .
C268 C -0.0023(11) 0.3694(6) 0.0824(3) 0.068(3) Uani 1 1 d . . .
H26A H 0.0499 0.3369 0.0810 0.101 Uiso 1 1 calc R . .
H26B H 0.0127 0.4063 0.0631 0.101 Uiso 1 1 calc R . .
H26C H -0.0801 0.3360 0.0753 0.101 Uiso 1 1 calc R . .
C269 C 0.1336(8) 0.4703(7) 0.1370(4) 0.088(4) Uani 1 1 d . . .
H26D H 0.1384 0.5054 0.1626 0.133 Uiso 1 1 calc R . .
H26E H 0.1507 0.5011 0.1151 0.133 Uiso 1 1 calc R . .
H26F H 0.1880 0.4399 0.1404 0.133 Uiso 1 1 calc R . .
C270 C -0.0691(7) 0.4643(4) 0.1270(2) 0.0441(17) Uani 1 1 d . . .
H27A H -0.1464 0.4300 0.1203 0.066 Uiso 1 1 calc R . .
H27B H -0.0553 0.4999 0.1069 0.066 Uiso 1 1 calc R . .
H27C H -0.0588 0.4948 0.1544 0.066 Uiso 1 1 calc R . .
C271 C -0.2080(5) 0.4389(3) 0.36418(17) 0.0246(11) Uani 1 1 d . . .
C272 C -0.3170(6) 0.4539(4) 0.3447(2) 0.0395(15) Uani 1 1 d . . .
H27D H -0.3070 0.4684 0.3177 0.059 Uiso 1 1 calc R . .
H27E H -0.3336 0.4964 0.3622 0.059 Uiso 1 1 calc R . .
H27F H -0.3797 0.4062 0.3417 0.059 Uiso 1 1 calc R . .
C273 C -0.1132(6) 0.5163(4) 0.3700(2) 0.0338(13) Uani 1 1 d . . .
H27G H -0.0437 0.5095 0.3840 0.051 Uiso 1 1 calc R . .
H27H H -0.1354 0.5575 0.3865 0.051 Uiso 1 1 calc R . .
H27I H -0.1002 0.5309 0.3432 0.051 Uiso 1 1 calc R . .
C274 C -0.2259(6) 0.4142(4) 0.40556(19) 0.0344(14) Uani 1 1 d . . .
H27J H -0.2833 0.3636 0.4016 0.052 Uiso 1 1 calc R . .
H27K H -0.2513 0.4535 0.4223 0.052 Uiso 1 1 calc R . .
H27L H -0.1549 0.4097 0.4194 0.052 Uiso 1 1 calc R . .
C275 C -0.1656(5) 0.1786(4) 0.46235(17) 0.0304(13) Uani 1 1 d . . .
C276 C -0.1407(9) 0.2678(5) 0.4706(2) 0.056(2) Uani 1 1 d . . .
H27M H -0.0732 0.2914 0.4588 0.083 Uiso 1 1 calc R . .
H27N H -0.1278 0.2861 0.5002 0.083 Uiso 1 1 calc R . .
H27O H -0.2050 0.2829 0.4580 0.083 Uiso 1 1 calc R . .
C277 C -0.2832(7) 0.1370(7) 0.4715(2) 0.058(2) Uani 1 1 d . . .
H27P H -0.3405 0.1546 0.4558 0.086 Uiso 1 1 calc R . .
H27Q H -0.2863 0.1494 0.5008 0.086 Uiso 1 1 calc R . .
H27R H -0.2978 0.0803 0.4637 0.086 Uiso 1 1 calc R . .
C278 C -0.0806(7) 0.1558(4) 0.49212(19) 0.0395(16) Uani 1 1 d . . .
H27S H -0.0930 0.0990 0.4869 0.059 Uiso 1 1 calc R . .
H27T H -0.0910 0.1720 0.5203 0.059 Uiso 1 1 calc R . .
H27U H -0.0036 0.1820 0.4881 0.059 Uiso 1 1 calc R . .
C279 C -0.1795(5) -0.2532(3) 0.33461(18) 0.0290(12) Uani 1 1 d . . .
C280 C -0.3005(6) -0.2852(4) 0.3431(2) 0.0356(14) Uani 1 1 d . . .
H28A H -0.3534 -0.2908 0.3181 0.053 Uiso 1 1 calc R . .
H28B H -0.3162 -0.2488 0.3648 0.053 Uiso 1 1 calc R . .
H28C H -0.3094 -0.3362 0.3518 0.053 Uiso 1 1 calc R . .
C281 C -0.0975(6) -0.2443(4) 0.3743(2) 0.0359(14) Uani 1 1 d . . .
H28D H -0.1058 -0.2956 0.3827 0.054 Uiso 1 1 calc R . .
H28E H -0.1150 -0.2089 0.3960 0.054 Uiso 1 1 calc R . .
H28F H -0.0198 -0.2229 0.3695 0.054 Uiso 1 1 calc R . .
C282 C -0.1564(6) -0.3124(4) 0.3017(2) 0.0368(14) Uani 1 1 d . . .
H28G H -0.2026 -0.3142 0.2757 0.055 Uiso 1 1 calc R . .
H28H H -0.1755 -0.3643 0.3098 0.055 Uiso 1 1 calc R . .
H28I H -0.0764 -0.2967 0.2985 0.055 Uiso 1 1 calc R . .
C283 C -0.0396(6) -0.2726(4) 0.1630(2) 0.0377(15) Uani 1 1 d . . .
C284 C -0.0859(9) -0.3246(5) 0.1946(3) 0.060(2) Uani 1 1 d . . .
H28J H -0.0860 -0.3786 0.1852 0.090 Uiso 1 1 calc R . .
H28K H -0.1630 -0.3228 0.1973 0.090 Uiso 1 1 calc R . .
H28L H -0.0378 -0.3051 0.2211 0.090 Uiso 1 1 calc R . .
C285 C 0.0801(7) -0.2766(5) 0.1599(2) 0.0451(17) Uani 1 1 d . . .
H28M H 0.1120 -0.2434 0.1405 0.068 Uiso 1 1 calc R . .
H28N H 0.0791 -0.3307 0.1504 0.068 Uiso 1 1 calc R . .
H28O H 0.1264 -0.2581 0.1868 0.068 Uiso 1 1 calc R . .
C286 C -0.1152(7) -0.3077(4) 0.1216(2) 0.0465(17) Uani 1 1 d . . .
H28P H -0.0893 -0.2755 0.1010 0.070 Uiso 1 1 calc R . .
H28Q H -0.1934 -0.3088 0.1244 0.070 Uiso 1 1 calc R . .
H28R H -0.1110 -0.3610 0.1132 0.070 Uiso 1 1 calc R . .
C301 C 0.3292(8) 0.1970(5) -0.0650(3) 0.058(2) Uani 1 1 d . . .
H30A H 0.3348 0.2000 -0.0349 0.069 Uiso 1 1 calc R . .
H30B H 0.2501 0.1928 -0.0759 0.069 Uiso 1 1 calc R . .
C302 C 0.6031(8) 0.0820(6) 0.0407(3) 0.064(2) Uani 1 1 d . . .
H30C H 0.5283 0.0812 0.0486 0.077 Uiso 1 1 calc R . .
H30D H 0.6123 0.0288 0.0402 0.077 Uiso 1 1 calc R . .
C303 C 0.3766(6) -0.0252(4) 0.3016(2) 0.0430(16) Uani 1 1 d . . .
H30E H 0.3957 0.0060 0.2796 0.052 Uiso 1 1 calc R . .
H30F H 0.3605 0.0092 0.3245 0.052 Uiso 1 1 calc R . .
C304 C -0.1965(7) -0.0526(5) 0.4122(2) 0.0501(19) Uani 1 1 d . . .
H30G H -0.1799 -0.0748 0.3856 0.060 Uiso 1 1 calc R . .
H30H H -0.1900 0.0035 0.4120 0.060 Uiso 1 1 calc R . .
C305 C 0.2282(9) 0.5244(6) 0.4553(3) 0.064(2) Uani 1 1 d . . .
H30I H 0.2466 0.4739 0.4541 0.076 Uiso 1 1 calc R . .
H30J H 0.2372 0.5424 0.4287 0.076 Uiso 1 1 calc R . .
C306 C -0.0937(6) 0.4567(4) 0.2455(2) 0.0391(15) Uani 1 1 d . . .
H30K H -0.1028 0.4327 0.2705 0.047 Uiso 1 1 calc R . .
H30L H -0.0797 0.4179 0.2242 0.047 Uiso 1 1 calc R . .
C307 C 0.4504(10) 0.4870(6) 0.1220(4) 0.078(3) Uani 1 1 d . . .
H30M H 0.4233 0.4295 0.1136 0.093 Uiso 1 1 calc R . .
H30N H 0.4169 0.5009 0.1466 0.093 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N201 1.994(5) . ?
Pd1 N101 2.029(5) . ?
Pd1 Cl2 2.2790(17) . ?
Pd1 Cl1 2.2967(18) . ?
Cl3 C301 1.778(9) . ?
Cl4 C301 1.734(10) . ?
Cl5 C302 1.739(10) . ?
Cl6 C302 1.736(11) . ?
Cl7 C303 1.773(8) . ?
Cl8 C303 1.720(8) . ?
Cl9 C304 1.752(8) . ?
Cl10 C304 1.762(9) . ?
Cl11 C305 1.735(11) . ?
Cl12 C305 1.743(11) . ?
Cl13 C306 1.750(7) . ?
Cl14 C306 1.752(7) . ?
Cl15 C307 1.783(12) . ?
Cl16 C307 1.752(12) . ?
N101 N102 1.313(7) . ?
N101 C201 1.353(7) . ?
N102 N103 1.349(7) . ?
N103 C202 1.338(8) . ?
N103 C203 1.447(8) . ?
N201 N202 1.318(7) . ?
N201 C101 1.362(7) . ?
N202 N203 1.328(7) . ?
N203 C102 1.329(8) . ?
N203 C103 1.475(7) . ?
C101 C102 1.369(8) . ?
C101 C114 1.465(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.508(10) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 C109 1.346(13) . ?
C104 C105 1.383(11) . ?
C105 C106 1.385(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.38(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.36(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(15) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C160 1.405(7) . ?
C110 C120 1.414(7) . ?
C110 C111 1.495(7) . ?
C111 C112 1.383(8) . ?
C111 C116 1.408(7) . ?
C112 C113 1.385(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.398(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(8) . ?
C115 C116 1.378(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C120 C130 1.395(7) . ?
C120 C121 1.491(7) . ?
C121 C122 1.391(7) . ?
C121 C126 1.392(7) . ?
C122 C123 1.391(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.392(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.401(7) . ?
C124 C167 1.527(7) . ?
C125 C126 1.395(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C130 C140 1.411(7) . ?
C130 C131 1.500(7) . ?
C131 C132 1.384(7) . ?
C131 C136 1.396(7) . ?
C132 C133 1.404(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.389(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.397(8) . ?
C134 C171 1.538(7) . ?
C135 C136 1.383(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C140 C150 1.404(7) . ?
C140 C141 1.489(7) . ?
C141 C146 1.393(7) . ?
C141 C142 1.410(7) . ?
C142 C143 1.381(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.407(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.393(8) . ?
C144 C175 1.537(8) . ?
C145 C146 1.379(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C150 C160 1.415(7) . ?
C150 C151 1.491(7) . ?
C151 C152 1.390(7) . ?
C151 C156 1.393(7) . ?
C152 C153 1.392(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.400(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.397(8) . ?
C154 C179 1.536(8) . ?
C155 C156 1.382(7) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C160 C161 1.494(6) . ?
C161 C166 1.390(7) . ?
C161 C162 1.401(7) . ?
C162 C163 1.383(7) . ?
C162 H162 0.9500 . ?
C163 C164 1.394(7) . ?
C163 H163 0.9500 . ?
C164 C165 1.397(8) . ?
C164 C183 1.536(7) . ?
C165 C166 1.405(7) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 C170 1.514(9) . ?
C167 C169 1.522(10) . ?
C167 C168 1.541(9) . ?
C168 H16A 0.9800 . ?
C168 H16B 0.9800 . ?
C168 H16C 0.9800 . ?
C169 H16D 0.9800 . ?
C169 H16E 0.9800 . ?
C169 H16F 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C174 1.503(10) . ?
C171 C172 1.532(9) . ?
C171 C173 1.549(11) . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 C176 1.485(11) . ?
C175 C177 1.520(9) . ?
C175 C178 1.555(11) . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C177 H17P 0.9800 . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C178 H17S 0.9800 . ?
C178 H17T 0.9800 . ?
C178 H17U 0.9800 . ?
C179 C180 1.515(9) . ?
C179 C181 1.522(11) . ?
C179 C182 1.567(11) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 C185 1.530(9) . ?
C183 C184 1.536(9) . ?
C183 C186 1.550(9) . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
C201 C202 1.400(9) . ?
C201 C214 1.465(8) . ?
C202 H202 0.9500 . ?
C203 C204 1.522(10) . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C204 C209 1.382(10) . ?
C204 C205 1.385(9) . ?
C205 C206 1.401(11) . ?
C205 H205 0.9500 . ?
C206 C207 1.368(11) . ?
C206 H206 0.9500 . ?
C207 C208 1.378(11) . ?
C207 H207 0.9500 . ?
C208 C209 1.399(11) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C260 1.407(7) . ?
C210 C220 1.419(7) . ?
C210 C211 1.489(7) . ?
C211 C212 1.398(7) . ?
C211 C216 1.400(7) . ?
C212 C213 1.373(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.410(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.399(8) . ?
C215 C216 1.392(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C220 C230 1.388(7) . ?
C220 C221 1.496(7) . ?
C221 C226 1.394(7) . ?
C221 C222 1.402(8) . ?
C222 C223 1.382(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.395(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.397(8) . ?
C224 C267 1.527(7) . ?
C225 C226 1.398(7) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C230 C240 1.418(7) . ?
C230 C231 1.492(7) . ?
C231 C232 1.392(7) . ?
C231 C236 1.398(7) . ?
C232 C233 1.392(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.400(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.391(8) . ?
C234 C271 1.526(7) . ?
C235 C236 1.387(7) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C240 C250 1.404(7) . ?
C240 C241 1.499(7) . ?
C241 C246 1.387(7) . ?
C241 C242 1.393(7) . ?
C242 C243 1.389(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.400(8) . ?
C243 H243 0.9500 . ?
C244 C245 1.398(8) . ?
C244 C275 1.531(8) . ?
C245 C246 1.389(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C250 C260 1.404(7) . ?
C250 C251 1.496(7) . ?
C251 C252 1.395(7) . ?
C251 C256 1.403(7) . ?
C252 C253 1.391(7) . ?
C252 H252 0.9500 . ?
C253 C254 1.401(8) . ?
C253 H253 0.9500 . ?
C254 C255 1.404(8) . ?
C254 C279 1.534(7) . ?
C255 C256 1.382(7) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C260 C261 1.490(7) . ?
C261 C266 1.387(7) . ?
C261 C262 1.402(8) . ?
C262 C263 1.375(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.407(8) . ?
C263 H263 0.9500 . ?
C264 C265 1.398(9) . ?
C264 C283 1.523(8) . ?
C265 C266 1.397(8) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C267 C268 1.529(11) . ?
C267 C269 1.530(11) . ?
C267 C270 1.533(10) . ?
C268 H26A 0.9800 . ?
C268 H26B 0.9800 . ?
C268 H26C 0.9800 . ?
C269 H26D 0.9800 . ?
C269 H26E 0.9800 . ?
C269 H26F 0.9800 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 C274 1.523(8) . ?
C271 C272 1.541(9) . ?
C271 C273 1.541(8) . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
C275 C276 1.531(10) . ?
C275 C277 1.537(10) . ?
C275 C278 1.542(9) . ?
C276 H27M 0.9800 . ?
C276 H27N 0.9800 . ?
C276 H27O 0.9800 . ?
C277 H27P 0.9800 . ?
C277 H27Q 0.9800 . ?
C277 H27R 0.9800 . ?
C278 H27S 0.9800 . ?
C278 H27T 0.9800 . ?
C278 H27U 0.9800 . ?
C279 C282 1.530(9) . ?
C279 C280 1.532(9) . ?
C279 C281 1.545(9) . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C282 H28G 0.9800 . ?
C282 H28H 0.9800 . ?
C282 H28I 0.9800 . ?
C283 C285 1.520(10) . ?
C283 C286 1.540(11) . ?
C283 C284 1.551(10) . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 H28M 0.9800 . ?
C285 H28N 0.9800 . ?
C285 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C286 H28Q 0.9800 . ?
C286 H28R 0.9800 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N201 Pd1 N101 171.3(2) . . ?
N201 Pd1 Cl2 92.45(16) . . ?
N101 Pd1 Cl2 92.19(15) . . ?
N201 Pd1 Cl1 86.92(17) . . ?
N101 Pd1 Cl1 88.32(16) . . ?
Cl2 Pd1 Cl1 178.95(7) . . ?
N102 N101 C201 112.4(5) . . ?
N102 N101 Pd1 112.4(4) . . ?
C201 N101 Pd1 134.8(4) . . ?
N101 N102 N103 105.2(5) . . ?
C202 N103 N102 111.6(5) . . ?
C202 N103 C203 128.7(6) . . ?
N102 N103 C203 118.7(5) . . ?
N202 N201 C101 110.9(5) . . ?
N202 N201 Pd1 112.6(4) . . ?
C101 N201 Pd1 136.3(4) . . ?
N201 N202 N203 105.3(5) . . ?
N202 N203 C102 112.2(5) . . ?
N202 N203 C103 117.9(5) . . ?
C102 N203 C103 129.6(6) . . ?
N201 C101 C102 105.8(5) . . ?
N201 C101 C114 126.4(5) . . ?
C102 C101 C114 127.7(5) . . ?
N203 C102 C101 105.9(5) . . ?
N203 C102 H102 127.1 . . ?
C101 C102 H102 127.1 . . ?
N203 C103 C104 111.2(6) . . ?
N203 C103 H10A 109.4 . . ?
C104 C103 H10A 109.4 . . ?
N203 C103 H10B 109.4 . . ?
C104 C103 H10B 109.4 . . ?
H10A C103 H10B 108.0 . . ?
C109 C104 C105 119.6(8) . . ?
C109 C104 C103 121.9(7) . . ?
C105 C104 C103 118.5(8) . . ?
C104 C105 C106 120.1(11) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C107 C106 C105 119.3(11) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C108 C107 C106 120.3(10) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C107 C108 C109 119.8(13) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C104 C109 C108 120.8(11) . . ?
C104 C109 H109 119.6 . . ?
C108 C109 H109 119.6 . . ?
C160 C110 C120 119.9(5) . . ?
C160 C110 C111 120.8(4) . . ?
C120 C110 C111 119.3(4) . . ?
C112 C111 C116 118.2(5) . . ?
C112 C111 C110 121.8(5) . . ?
C116 C111 C110 120.0(5) . . ?
C111 C112 C113 121.4(5) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C112 C113 C114 120.0(5) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 118.9(5) . . ?
C115 C114 C101 118.3(5) . . ?
C113 C114 C101 122.7(5) . . ?
C116 C115 C114 120.9(5) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C111 120.5(5) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C130 C120 C110 120.2(5) . . ?
C130 C120 C121 122.0(4) . . ?
C110 C120 C121 117.6(4) . . ?
C122 C121 C126 117.4(5) . . ?
C122 C121 C120 121.6(5) . . ?
C126 C121 C120 120.6(5) . . ?
C121 C122 C123 121.6(5) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 H122 119.2 . . ?
C122 C123 C124 121.1(5) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C123 C124 C125 117.4(5) . . ?
C123 C124 C167 120.5(5) . . ?
C125 C124 C167 122.2(5) . . ?
C126 C125 C124 121.1(5) . . ?
C126 C125 H125 119.5 . . ?
C124 C125 H125 119.5 . . ?
C121 C126 C125 121.2(5) . . ?
C121 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C120 C130 C140 120.3(4) . . ?
C120 C130 C131 120.7(4) . . ?
C140 C130 C131 118.9(4) . . ?
C132 C131 C136 117.8(5) . . ?
C132 C131 C130 121.2(5) . . ?
C136 C131 C130 120.8(5) . . ?
C131 C132 C133 120.7(5) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C134 C133 C132 121.4(5) . . ?
C134 C133 H133 119.3 . . ?
C132 C133 H133 119.3 . . ?
C133 C134 C135 117.4(5) . . ?
C133 C134 C171 121.8(5) . . ?
C135 C134 C171 120.7(5) . . ?
C136 C135 C134 121.2(5) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 H135 119.4 . . ?
C135 C136 C131 121.4(5) . . ?
C135 C136 H136 119.3 . . ?
C131 C136 H136 119.3 . . ?
C150 C140 C130 119.6(4) . . ?
C150 C140 C141 121.3(4) . . ?
C130 C140 C141 119.1(4) . . ?
C146 C141 C142 116.7(5) . . ?
C146 C141 C140 121.3(5) . . ?
C142 C141 C140 121.8(4) . . ?
C143 C142 C141 121.2(5) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C142 C143 C144 121.8(5) . . ?
C142 C143 H143 119.1 . . ?
C144 C143 H143 119.1 . . ?
C145 C144 C143 116.3(5) . . ?
C145 C144 C175 123.6(5) . . ?
C143 C144 C175 120.1(5) . . ?
C146 C145 C144 122.3(5) . . ?
C146 C145 H145 118.8 . . ?
C144 C145 H145 118.8 . . ?
C145 C146 C141 121.6(5) . . ?
C145 C146 H146 119.2 . . ?
C141 C146 H146 119.2 . . ?
C140 C150 C160 120.5(4) . . ?
C140 C150 C151 121.3(4) . . ?
C160 C150 C151 118.2(4) . . ?
C152 C151 C156 117.1(5) . . ?
C152 C151 C150 121.0(5) . . ?
C156 C151 C150 121.6(5) . . ?
C151 C152 C153 121.5(5) . . ?
C151 C152 H152 119.2 . . ?
C153 C152 H152 119.2 . . ?
C152 C153 C154 121.1(5) . . ?
C152 C153 H153 119.4 . . ?
C154 C153 H153 119.4 . . ?
C155 C154 C153 117.0(5) . . ?
C155 C154 C179 123.0(5) . . ?
C153 C154 C179 119.9(5) . . ?
C156 C155 C154 121.4(5) . . ?
C156 C155 H155 119.3 . . ?
C154 C155 H155 119.3 . . ?
C155 C156 C151 121.7(5) . . ?
C155 C156 H156 119.2 . . ?
C151 C156 H156 119.2 . . ?
C110 C160 C150 119.5(4) . . ?
C110 C160 C161 121.2(4) . . ?
C150 C160 C161 119.2(4) . . ?
C166 C161 C162 117.7(5) . . ?
C166 C161 C160 120.6(5) . . ?
C162 C161 C160 121.5(5) . . ?
C163 C162 C161 121.3(5) . . ?
C163 C162 H162 119.4 . . ?
C161 C162 H162 119.4 . . ?
C162 C163 C164 121.6(5) . . ?
C162 C163 H163 119.2 . . ?
C164 C163 H163 119.2 . . ?
C163 C164 C165 117.4(5) . . ?
C163 C164 C183 119.4(5) . . ?
C165 C164 C183 123.1(5) . . ?
C164 C165 C166 121.1(5) . . ?
C164 C165 H165 119.4 . . ?
C166 C165 H165 119.4 . . ?
C161 C166 C165 120.9(5) . . ?
C161 C166 H166 119.6 . . ?
C165 C166 H166 119.6 . . ?
C170 C167 C169 110.0(6) . . ?
C170 C167 C124 112.2(5) . . ?
C169 C167 C124 109.3(5) . . ?
C170 C167 C168 107.4(6) . . ?
C169 C167 C168 110.0(5) . . ?
C124 C167 C168 107.8(5) . . ?
C167 C168 H16A 109.5 . . ?
C167 C168 H16B 109.5 . . ?
H16A C168 H16B 109.5 . . ?
C167 C168 H16C 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
C167 C169 H16D 109.5 . . ?
C167 C169 H16E 109.5 . . ?
H16D C169 H16E 109.5 . . ?
C167 C169 H16F 109.5 . . ?
H16D C169 H16F 109.5 . . ?
H16E C169 H16F 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C174 C171 C172 108.9(7) . . ?
C174 C171 C134 109.3(5) . . ?
C172 C171 C134 112.5(5) . . ?
C174 C171 C173 110.9(8) . . ?
C172 C171 C173 105.4(6) . . ?
C134 C171 C173 109.8(5) . . ?
C171 C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C171 C173 H17G 109.5 . . ?
C171 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C171 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C171 C174 H17J 109.5 . . ?
C171 C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
C171 C174 H17L 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C176 C175 C177 111.6(7) . . ?
C176 C175 C144 108.8(6) . . ?
C177 C175 C144 111.8(5) . . ?
C176 C175 C178 109.0(7) . . ?
C177 C175 C178 105.6(6) . . ?
C144 C175 C178 109.9(6) . . ?
C175 C176 H17M 109.5 . . ?
C175 C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
C175 C176 H17O 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
C175 C177 H17P 109.5 . . ?
C175 C177 H17Q 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
C175 C177 H17R 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
C175 C178 H17S 109.5 . . ?
C175 C178 H17T 109.5 . . ?
H17S C178 H17T 109.5 . . ?
C175 C178 H17U 109.5 . . ?
H17S C178 H17U 109.5 . . ?
H17T C178 H17U 109.5 . . ?
C180 C179 C181 111.1(7) . . ?
C180 C179 C154 110.5(5) . . ?
C181 C179 C154 112.1(6) . . ?
C180 C179 C182 107.0(6) . . ?
C181 C179 C182 107.7(8) . . ?
C154 C179 C182 108.3(5) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C179 C181 H18D 109.5 . . ?
C179 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C179 C182 H18G 109.5 . . ?
C179 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C179 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C185 C183 C164 112.4(5) . . ?
C185 C183 C184 108.4(6) . . ?
C164 C183 C184 108.7(5) . . ?
C185 C183 C186 109.0(5) . . ?
C164 C183 C186 109.5(5) . . ?
C184 C183 C186 108.8(6) . . ?
C183 C184 H18J 109.5 . . ?
C183 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C183 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C183 C185 H18M 109.5 . . ?
C183 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C183 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C183 C186 H18P 109.5 . . ?
C183 C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C183 C186 H18R 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
N101 C201 C202 105.1(5) . . ?
N101 C201 C214 126.9(5) . . ?
C202 C201 C214 128.0(5) . . ?
N103 C202 C201 105.7(5) . . ?
N103 C202 H202 127.1 . . ?
C201 C202 H202 127.2 . . ?
N103 C203 C204 110.8(5) . . ?
N103 C203 H20A 109.5 . . ?
C204 C203 H20A 109.5 . . ?
N103 C203 H20B 109.5 . . ?
C204 C203 H20B 109.5 . . ?
H20A C203 H20B 108.1 . . ?
C209 C204 C205 119.8(7) . . ?
C209 C204 C203 119.8(6) . . ?
C205 C204 C203 120.3(6) . . ?
C204 C205 C206 120.0(7) . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C207 C206 C205 120.1(7) . . ?
C207 C206 H206 120.0 . . ?
C205 C206 H206 120.0 . . ?
C206 C207 C208 120.1(7) . . ?
C206 C207 H207 120.0 . . ?
C208 C207 H207 120.0 . . ?
C207 C208 C209 120.5(7) . . ?
C207 C208 H208 119.8 . . ?
C209 C208 H208 119.8 . . ?
C204 C209 C208 119.5(7) . . ?
C204 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
C260 C210 C220 119.2(4) . . ?
C260 C210 C211 120.3(4) . . ?
C220 C210 C211 120.4(4) . . ?
C212 C211 C216 117.4(5) . . ?
C212 C211 C210 121.2(5) . . ?
C216 C211 C210 121.4(5) . . ?
C213 C212 C211 122.0(5) . . ?
C213 C212 H212 119.0 . . ?
C211 C212 H212 119.0 . . ?
C212 C213 C214 120.7(5) . . ?
C212 C213 H213 119.7 . . ?
C214 C213 H213 119.7 . . ?
C215 C214 C213 117.7(5) . . ?
C215 C214 C201 122.4(5) . . ?
C213 C214 C201 119.8(5) . . ?
C216 C215 C214 120.9(5) . . ?
C216 C215 H215 119.6 . . ?
C214 C215 H215 119.6 . . ?
C215 C216 C211 121.0(5) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
C230 C220 C210 120.6(4) . . ?
C230 C220 C221 121.6(4) . . ?
C210 C220 C221 117.8(4) . . ?
C226 C221 C222 117.4(5) . . ?
C226 C221 C220 121.3(5) . . ?
C222 C221 C220 121.0(5) . . ?
C223 C222 C221 120.9(5) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C222 C223 C224 122.3(5) . . ?
C222 C223 H223 118.8 . . ?
C224 C223 H223 118.8 . . ?
C223 C224 C225 116.6(5) . . ?
C223 C224 C267 120.7(5) . . ?
C225 C224 C267 122.7(5) . . ?
C224 C225 C226 121.6(5) . . ?
C224 C225 H225 119.2 . . ?
C226 C225 H225 119.2 . . ?
C221 C226 C225 120.9(5) . . ?
C221 C226 H226 119.5 . . ?
C225 C226 H226 119.5 . . ?
C220 C230 C240 120.0(4) . . ?
C220 C230 C231 121.7(4) . . ?
C240 C230 C231 118.2(4) . . ?
C232 C231 C236 116.7(5) . . ?
C232 C231 C230 120.7(5) . . ?
C236 C231 C230 122.3(5) . . ?
C233 C232 C231 121.5(5) . . ?
C233 C232 H232 119.3 . . ?
C231 C232 H232 119.3 . . ?
C232 C233 C234 121.7(5) . . ?
C232 C233 H233 119.1 . . ?
C234 C233 H233 119.1 . . ?
C235 C234 C233 116.5(5) . . ?
C235 C234 C271 121.4(5) . . ?
C233 C234 C271 122.1(5) . . ?
C236 C235 C234 121.9(5) . . ?
C236 C235 H235 119.0 . . ?
C234 C235 H235 119.0 . . ?
C235 C236 C231 121.6(5) . . ?
C235 C236 H236 119.2 . . ?
C231 C236 H236 119.2 . . ?
C250 C240 C230 119.6(5) . . ?
C250 C240 C241 121.3(4) . . ?
C230 C240 C241 119.1(4) . . ?
C246 C241 C242 117.4(5) . . ?
C246 C241 C240 120.3(5) . . ?
C242 C241 C240 122.2(5) . . ?
C243 C242 C241 121.1(5) . . ?
C243 C242 H242 119.5 . . ?
C241 C242 H242 119.5 . . ?
C242 C243 C244 121.7(5) . . ?
C242 C243 H243 119.1 . . ?
C244 C243 H243 119.1 . . ?
C245 C244 C243 116.7(5) . . ?
C245 C244 C275 122.4(5) . . ?
C243 C244 C275 120.9(5) . . ?
C246 C245 C244 121.3(5) . . ?
C246 C245 H245 119.3 . . ?
C244 C245 H245 119.3 . . ?
C241 C246 C245 121.7(5) . . ?
C241 C246 H246 119.1 . . ?
C245 C246 H246 119.1 . . ?
C260 C250 C240 120.3(5) . . ?
C260 C250 C251 118.5(4) . . ?
C240 C250 C251 121.1(4) . . ?
C252 C251 C256 117.1(5) . . ?
C252 C251 C250 121.5(4) . . ?
C256 C251 C250 121.1(4) . . ?
C253 C252 C251 121.5(5) . . ?
C253 C252 H252 119.3 . . ?
C251 C252 H252 119.3 . . ?
C252 C253 C254 121.6(5) . . ?
C252 C253 H253 119.2 . . ?
C254 C253 H253 119.2 . . ?
C253 C254 C255 116.5(5) . . ?
C253 C254 C279 123.5(5) . . ?
C255 C254 C279 120.0(5) . . ?
C256 C255 C254 121.9(5) . . ?
C256 C255 H255 119.1 . . ?
C254 C255 H255 119.1 . . ?
C255 C256 C251 121.3(5) . . ?
C255 C256 H256 119.4 . . ?
C251 C256 H256 119.4 . . ?
C250 C260 C210 120.2(5) . . ?
C250 C260 C261 119.1(4) . . ?
C210 C260 C261 120.7(4) . . ?
C266 C261 C262 117.1(5) . . ?
C266 C261 C260 122.4(5) . . ?
C262 C261 C260 120.3(5) . . ?
C263 C262 C261 122.2(5) . . ?
C263 C262 H262 118.9 . . ?
C261 C262 H262 118.9 . . ?
C262 C263 C264 120.8(5) . . ?
C262 C263 H263 119.6 . . ?
C264 C263 H263 119.6 . . ?
C265 C264 C263 117.0(5) . . ?
C265 C264 C283 124.0(6) . . ?
C263 C264 C283 119.0(6) . . ?
C266 C265 C264 121.6(5) . . ?
C266 C265 H265 119.2 . . ?
C264 C265 H265 119.2 . . ?
C261 C266 C265 121.1(5) . . ?
C261 C266 H266 119.5 . . ?
C265 C266 H266 119.5 . . ?
C224 C267 C268 109.2(6) . . ?
C224 C267 C269 111.9(6) . . ?
C268 C267 C269 110.7(8) . . ?
C224 C267 C270 109.2(5) . . ?
C268 C267 C270 108.1(6) . . ?
C269 C267 C270 107.8(7) . . ?
C267 C268 H26A 109.5 . . ?
C267 C268 H26B 109.5 . . ?
H26A C268 H26B 109.5 . . ?
C267 C268 H26C 109.5 . . ?
H26A C268 H26C 109.5 . . ?
H26B C268 H26C 109.5 . . ?
C267 C269 H26D 109.5 . . ?
C267 C269 H26E 109.5 . . ?
H26D C269 H26E 109.5 . . ?
C267 C269 H26F 109.5 . . ?
H26D C269 H26F 109.5 . . ?
H26E C269 H26F 109.5 . . ?
C267 C270 H27A 109.5 . . ?
C267 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C267 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
C274 C271 C234 109.0(5) . . ?
C274 C271 C272 108.8(5) . . ?
C234 C271 C272 112.3(5) . . ?
C274 C271 C273 109.9(5) . . ?
C234 C271 C273 109.2(5) . . ?
C272 C271 C273 107.6(5) . . ?
C271 C272 H27D 109.5 . . ?
C271 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C271 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C271 C273 H27G 109.5 . . ?
C271 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C271 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C271 C274 H27J 109.5 . . ?
C271 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C271 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
C276 C275 C244 108.0(5) . . ?
C276 C275 C277 112.4(7) . . ?
C244 C275 C277 110.7(5) . . ?
C276 C275 C278 107.8(6) . . ?
C244 C275 C278 112.1(5) . . ?
C277 C275 C278 105.9(6) . . ?
C275 C276 H27M 109.5 . . ?
C275 C276 H27N 109.5 . . ?
H27M C276 H27N 109.5 . . ?
C275 C276 H27O 109.5 . . ?
H27M C276 H27O 109.5 . . ?
H27N C276 H27O 109.5 . . ?
C275 C277 H27P 109.5 . . ?
C275 C277 H27Q 109.5 . . ?
H27P C277 H27Q 109.5 . . ?
C275 C277 H27R 109.5 . . ?
H27P C277 H27R 109.5 . . ?
H27Q C277 H27R 109.5 . . ?
C275 C278 H27S 109.5 . . ?
C275 C278 H27T 109.5 . . ?
H27S C278 H27T 109.5 . . ?
C275 C278 H27U 109.5 . . ?
H27S C278 H27U 109.5 . . ?
H27T C278 H27U 109.5 . . ?
C282 C279 C280 108.2(5) . . ?
C282 C279 C254 109.0(5) . . ?
C280 C279 C254 112.6(5) . . ?
C282 C279 C281 109.2(5) . . ?
C280 C279 C281 108.7(5) . . ?
C254 C279 C281 109.2(5) . . ?
C279 C280 H28A 109.5 . . ?
C279 C280 H28B 109.5 . . ?
H28A C280 H28B 109.5 . . ?
C279 C280 H28C 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
C279 C281 H28D 109.5 . . ?
C279 C281 H28E 109.5 . . ?
H28D C281 H28E 109.5 . . ?
C279 C281 H28F 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C279 C282 H28G 109.5 . . ?
C279 C282 H28H 109.5 . . ?
H28G C282 H28H 109.5 . . ?
C279 C282 H28I 109.5 . . ?
H28G C282 H28I 109.5 . . ?
H28H C282 H28I 109.5 . . ?
C285 C283 C264 112.6(6) . . ?
C285 C283 C286 109.8(6) . . ?
C264 C283 C286 110.4(6) . . ?
C285 C283 C284 107.7(6) . . ?
C264 C283 C284 108.9(5) . . ?
C286 C283 C284 107.2(7) . . ?
C283 C284 H28J 109.5 . . ?
C283 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C283 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C283 C285 H28M 109.5 . . ?
C283 C285 H28N 109.5 . . ?
H28M C285 H28N 109.5 . . ?
C283 C285 H28O 109.5 . . ?
H28M C285 H28O 109.5 . . ?
H28N C285 H28O 109.5 . . ?
C283 C286 H28P 109.5 . . ?
C283 C286 H28Q 109.5 . . ?
H28P C286 H28Q 109.5 . . ?
C283 C286 H28R 109.5 . . ?
H28P C286 H28R 109.5 . . ?
H28Q C286 H28R 109.5 . . ?
Cl4 C301 Cl3 111.1(5) . . ?
Cl4 C301 H30A 109.4 . . ?
Cl3 C301 H30A 109.4 . . ?
Cl4 C301 H30B 109.4 . . ?
Cl3 C301 H30B 109.4 . . ?
H30A C301 H30B 108.0 . . ?
Cl6 C302 Cl5 112.3(5) . . ?
Cl6 C302 H30C 109.1 . . ?
Cl5 C302 H30C 109.1 . . ?
Cl6 C302 H30D 109.1 . . ?
Cl5 C302 H30D 109.1 . . ?
H30C C302 H30D 107.9 . . ?
Cl8 C303 Cl7 112.6(4) . . ?
Cl8 C303 H30E 109.1 . . ?
Cl7 C303 H30E 109.1 . . ?
Cl8 C303 H30F 109.1 . . ?
Cl7 C303 H30F 109.1 . . ?
H30E C303 H30F 107.8 . . ?
Cl9 C304 Cl10 112.7(4) . . ?
Cl9 C304 H30G 109.1 . . ?
Cl10 C304 H30G 109.1 . . ?
Cl9 C304 H30H 109.1 . . ?
Cl10 C304 H30H 109.1 . . ?
H30G C304 H30H 107.8 . . ?
Cl11 C305 Cl12 111.1(5) . . ?
Cl11 C305 H30I 109.4 . . ?
Cl12 C305 H30I 109.4 . . ?
Cl11 C305 H30J 109.4 . . ?
Cl12 C305 H30J 109.4 . . ?
H30I C305 H30J 108.0 . . ?
Cl13 C306 Cl14 112.4(4) . . ?
Cl13 C306 H30K 109.1 . . ?
Cl14 C306 H30K 109.1 . . ?
Cl13 C306 H30L 109.1 . . ?
Cl14 C306 H30L 109.1 . . ?
H30K C306 H30L 107.9 . . ?
Cl16 C307 Cl15 112.6(6) . . ?
Cl16 C307 H30M 109.1 . . ?
Cl15 C307 H30M 109.1 . . ?
Cl16 C307 H30N 109.1 . . ?
Cl15 C307 H30N 109.1 . . ?
H30M C307 H30N 107.8 . . ?

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
Cl2 Pd1 N101 N102 -102.3(4) . . . . ?
Cl1 Pd1 N101 N102 76.8(4) . . . . ?
Cl2 Pd1 N101 C201 85.6(6) . . . . ?
Cl1 Pd1 N101 C201 -95.3(6) . . . . ?
C201 N101 N102 N103 -0.6(7) . . . . ?
Pd1 N101 N102 N103 -174.6(4) . . . . ?
N101 N102 N103 C202 0.5(7) . . . . ?
N101 N102 N103 C203 170.0(5) . . . . ?
Cl2 Pd1 N201 N202 89.0(4) . . . . ?
Cl1 Pd1 N201 N202 -90.1(4) . . . . ?
Cl2 Pd1 N201 C101 -96.4(6) . . . . ?
Cl1 Pd1 N201 C101 84.4(6) . . . . ?
C101 N201 N202 N203 1.2(7) . . . . ?
Pd1 N201 N202 N203 177.1(4) . . . . ?
N201 N202 N203 C102 -1.5(8) . . . . ?
N201 N202 N203 C103 -176.6(6) . . . . ?
N202 N201 C101 C102 -0.5(8) . . . . ?
Pd1 N201 C101 C102 -175.1(5) . . . . ?
N202 N201 C101 C114 177.4(6) . . . . ?
Pd1 N201 C101 C114 2.7(11) . . . . ?
N202 N203 C102 C101 1.2(8) . . . . ?
C103 N203 C102 C101 175.5(7) . . . . ?
N201 C101 C102 N203 -0.4(7) . . . . ?
C114 C101 C102 N203 -178.2(6) . . . . ?
N202 N203 C103 C104 117.8(7) . . . . ?
C102 N203 C103 C104 -56.3(10) . . . . ?
N203 C103 C104 C109 -36.0(10) . . . . ?
N203 C103 C104 C105 144.0(7) . . . . ?
C109 C104 C105 C106 -2.0(13) . . . . ?
C103 C104 C105 C106 177.9(8) . . . . ?
C104 C105 C106 C107 2.6(14) . . . . ?
C105 C106 C107 C108 -1.2(16) . . . . ?
C106 C107 C108 C109 -0.6(17) . . . . ?
C105 C104 C109 C108 0.2(14) . . . . ?
C103 C104 C109 C108 -179.8(9) . . . . ?
C107 C108 C109 C104 1.2(16) . . . . ?
C160 C110 C111 C112 -68.7(7) . . . . ?
C120 C110 C111 C112 110.1(6) . . . . ?
C160 C110 C111 C116 112.8(6) . . . . ?
C120 C110 C111 C116 -68.5(6) . . . . ?
C116 C111 C112 C113 1.4(8) . . . . ?
C110 C111 C112 C113 -177.2(5) . . . . ?
C111 C112 C113 C114 -1.3(8) . . . . ?
C112 C113 C114 C115 0.7(8) . . . . ?
C112 C113 C114 C101 -175.7(5) . . . . ?
N201 C101 C114 C115 144.3(6) . . . . ?
C102 C101 C114 C115 -38.3(10) . . . . ?
N201 C101 C114 C113 -39.4(9) . . . . ?
C102 C101 C114 C113 138.0(7) . . . . ?
C113 C114 C115 C116 -0.1(9) . . . . ?
C101 C114 C115 C116 176.4(5) . . . . ?
C114 C115 C116 C111 0.2(9) . . . . ?
C112 C111 C116 C115 -0.8(8) . . . . ?
C110 C111 C116 C115 177.8(5) . . . . ?
C160 C110 C120 C130 -1.8(7) . . . . ?
C111 C110 C120 C130 179.5(5) . . . . ?
C160 C110 C120 C121 -177.6(4) . . . . ?
C111 C110 C120 C121 3.6(7) . . . . ?
C130 C120 C121 C122 116.5(6) . . . . ?
C110 C120 C121 C122 -67.8(7) . . . . ?
C130 C120 C121 C126 -71.1(7) . . . . ?
C110 C120 C121 C126 104.6(6) . . . . ?
C126 C121 C122 C123 -4.3(8) . . . . ?
C120 C121 C122 C123 168.3(5) . . . . ?
C121 C122 C123 C124 -0.8(8) . . . . ?
C122 C123 C124 C125 4.4(8) . . . . ?
C122 C123 C124 C167 -174.9(5) . . . . ?
C123 C124 C125 C126 -2.9(8) . . . . ?
C167 C124 C125 C126 176.3(5) . . . . ?
C122 C121 C126 C125 5.8(8) . . . . ?
C120 C121 C126 C125 -166.9(5) . . . . ?
C124 C125 C126 C121 -2.2(8) . . . . ?
C110 C120 C130 C140 1.6(7) . . . . ?
C121 C120 C130 C140 177.2(5) . . . . ?
C110 C120 C130 C131 179.4(5) . . . . ?
C121 C120 C130 C131 -5.0(7) . . . . ?
C120 C130 C131 C132 -70.3(7) . . . . ?
C140 C130 C131 C132 107.5(6) . . . . ?
C120 C130 C131 C136 114.0(6) . . . . ?
C140 C130 C131 C136 -68.1(7) . . . . ?
C136 C131 C132 C133 2.8(8) . . . . ?
C130 C131 C132 C133 -173.0(5) . . . . ?
C131 C132 C133 C134 -1.9(8) . . . . ?
C132 C133 C134 C135 0.2(8) . . . . ?
C132 C133 C134 C171 176.9(5) . . . . ?
C133 C134 C135 C136 0.5(9) . . . . ?
C171 C134 C135 C136 -176.3(6) . . . . ?
C134 C135 C136 C131 0.5(9) . . . . ?
C132 C131 C136 C135 -2.1(8) . . . . ?
C130 C131 C136 C135 173.7(5) . . . . ?
C120 C130 C140 C150 -0.4(7) . . . . ?
C131 C130 C140 C150 -178.3(4) . . . . ?
C120 C130 C140 C141 -176.7(5) . . . . ?
C131 C130 C140 C141 5.4(7) . . . . ?
C150 C140 C141 C146 -67.0(7) . . . . ?
C130 C140 C141 C146 109.3(6) . . . . ?
C150 C140 C141 C142 117.5(6) . . . . ?
C130 C140 C141 C142 -66.3(7) . . . . ?
C146 C141 C142 C143 -3.3(8) . . . . ?
C140 C141 C142 C143 172.4(5) . . . . ?
C141 C142 C143 C144 0.7(8) . . . . ?
C142 C143 C144 C145 1.8(9) . . . . ?
C142 C143 C144 C175 -176.9(6) . . . . ?
C143 C144 C145 C146 -1.6(10) . . . . ?
C175 C144 C145 C146 177.0(6) . . . . ?
C144 C145 C146 C141 -1.1(10) . . . . ?
C142 C141 C146 C145 3.5(8) . . . . ?
C140 C141 C146 C145 -172.3(5) . . . . ?
C130 C140 C150 C160 -0.5(7) . . . . ?
C141 C140 C150 C160 175.7(5) . . . . ?
C130 C140 C150 C151 178.1(5) . . . . ?
C141 C140 C150 C151 -5.7(7) . . . . ?
C140 C150 C151 C152 -76.7(7) . . . . ?
C160 C150 C151 C152 102.0(6) . . . . ?
C140 C150 C151 C156 110.0(6) . . . . ?
C160 C150 C151 C156 -71.3(6) . . . . ?
C156 C151 C152 C153 3.2(8) . . . . ?
C150 C151 C152 C153 -170.4(5) . . . . ?
C151 C152 C153 C154 -2.3(9) . . . . ?
C152 C153 C154 C155 -0.7(9) . . . . ?
C152 C153 C154 C179 176.4(6) . . . . ?
C153 C154 C155 C156 2.9(8) . . . . ?
C179 C154 C155 C156 -174.2(6) . . . . ?
C154 C155 C156 C151 -2.1(9) . . . . ?
C152 C151 C156 C155 -1.0(8) . . . . ?
C150 C151 C156 C155 172.6(5) . . . . ?
C120 C110 C160 C150 0.9(7) . . . . ?
C111 C110 C160 C150 179.6(5) . . . . ?
C120 C110 C160 C161 176.8(5) . . . . ?
C111 C110 C160 C161 -4.5(7) . . . . ?
C140 C150 C160 C110 0.2(7) . . . . ?
C151 C150 C160 C110 -178.4(4) . . . . ?
C140 C150 C160 C161 -175.8(4) . . . . ?
C151 C150 C160 C161 5.6(7) . . . . ?
C110 C160 C161 C166 -62.7(7) . . . . ?
C150 C160 C161 C166 113.2(6) . . . . ?
C110 C160 C161 C162 122.8(5) . . . . ?
C150 C160 C161 C162 -61.3(7) . . . . ?
C166 C161 C162 C163 -1.4(8) . . . . ?
C160 C161 C162 C163 173.2(5) . . . . ?
C161 C162 C163 C164 -0.3(8) . . . . ?
C162 C163 C164 C165 1.6(8) . . . . ?
C162 C163 C164 C183 -175.3(5) . . . . ?
C163 C164 C165 C166 -1.2(8) . . . . ?
C183 C164 C165 C166 175.6(5) . . . . ?
C162 C161 C166 C165 1.9(8) . . . . ?
C160 C161 C166 C165 -172.8(5) . . . . ?
C164 C165 C166 C161 -0.6(8) . . . . ?
C123 C124 C167 C170 177.1(6) . . . . ?
C125 C124 C167 C170 -2.2(9) . . . . ?
C123 C124 C167 C169 -60.6(7) . . . . ?
C125 C124 C167 C169 120.2(6) . . . . ?
C123 C124 C167 C168 59.0(7) . . . . ?
C125 C124 C167 C168 -120.2(6) . . . . ?
C133 C134 C171 C174 -102.2(8) . . . . ?
C135 C134 C171 C174 74.4(9) . . . . ?
C133 C134 C171 C172 19.0(8) . . . . ?
C135 C134 C171 C172 -164.4(6) . . . . ?
C133 C134 C171 C173 136.0(7) . . . . ?
C135 C134 C171 C173 -47.4(8) . . . . ?
C145 C144 C175 C176 -112.0(8) . . . . ?
C143 C144 C175 C176 66.7(9) . . . . ?
C145 C144 C175 C177 11.8(10) . . . . ?
C143 C144 C175 C177 -169.6(6) . . . . ?
C145 C144 C175 C178 128.7(7) . . . . ?
C143 C144 C175 C178 -52.7(8) . . . . ?
C155 C154 C179 C180 -127.2(7) . . . . ?
C153 C154 C179 C180 55.8(8) . . . . ?
C155 C154 C179 C181 -2.7(10) . . . . ?
C153 C154 C179 C181 -179.7(8) . . . . ?
C155 C154 C179 C182 115.9(7) . . . . ?
C153 C154 C179 C182 -61.1(8) . . . . ?
C163 C164 C183 C185 -179.5(6) . . . . ?
C165 C164 C183 C185 3.8(8) . . . . ?
C163 C164 C183 C184 60.5(7) . . . . ?
C165 C164 C183 C184 -116.2(6) . . . . ?
C163 C164 C183 C186 -58.3(7) . . . . ?
C165 C164 C183 C186 125.0(6) . . . . ?
N102 N101 C201 C202 0.5(7) . . . . ?
Pd1 N101 C201 C202 172.6(5) . . . . ?
N102 N101 C201 C214 -177.8(6) . . . . ?
Pd1 N101 C201 C214 -5.8(10) . . . . ?
N102 N103 C202 C201 -0.2(7) . . . . ?
C203 N103 C202 C201 -168.4(6) . . . . ?
N101 C201 C202 N103 -0.2(7) . . . . ?
C214 C201 C202 N103 178.2(6) . . . . ?
C202 N103 C203 C204 69.3(9) . . . . ?
N102 N103 C203 C204 -98.2(7) . . . . ?
N103 C203 C204 C209 52.4(8) . . . . ?
N103 C203 C204 C205 -128.0(6) . . . . ?
C209 C204 C205 C206 1.8(10) . . . . ?
C203 C204 C205 C206 -177.8(6) . . . . ?
C204 C205 C206 C207 0.1(11) . . . . ?
C205 C206 C207 C208 -1.8(11) . . . . ?
C206 C207 C208 C209 1.5(11) . . . . ?
C205 C204 C209 C208 -2.1(10) . . . . ?
C203 C204 C209 C208 177.5(6) . . . . ?
C207 C208 C209 C204 0.5(11) . . . . ?
C260 C210 C211 C212 60.4(7) . . . . ?
C220 C210 C211 C212 -116.8(6) . . . . ?
C260 C210 C211 C216 -120.9(6) . . . . ?
C220 C210 C211 C216 62.0(7) . . . . ?
C216 C211 C212 C213 -3.9(8) . . . . ?
C210 C211 C212 C213 174.9(5) . . . . ?
C211 C212 C213 C214 -1.0(9) . . . . ?
C212 C213 C214 C215 4.4(9) . . . . ?
C212 C213 C214 C201 -171.9(5) . . . . ?
N101 C201 C214 C215 23.3(9) . . . . ?
C202 C201 C214 C215 -154.7(6) . . . . ?
N101 C201 C214 C213 -160.6(6) . . . . ?
C202 C201 C214 C213 21.4(9) . . . . ?
C213 C214 C215 C216 -2.8(8) . . . . ?
C201 C214 C215 C216 173.4(5) . . . . ?
C214 C215 C216 C211 -2.1(8) . . . . ?
C212 C211 C216 C215 5.4(8) . . . . ?
C210 C211 C216 C215 -173.4(5) . . . . ?
C260 C210 C220 C230 1.6(7) . . . . ?
C211 C210 C220 C230 178.8(5) . . . . ?
C260 C210 C220 C221 -179.2(4) . . . . ?
C211 C210 C220 C221 -2.0(7) . . . . ?
C230 C220 C221 C226 74.5(7) . . . . ?
C210 C220 C221 C226 -104.7(6) . . . . ?
C230 C220 C221 C222 -111.5(6) . . . . ?
C210 C220 C221 C222 69.2(7) . . . . ?
C226 C221 C222 C223 3.8(8) . . . . ?
C220 C221 C222 C223 -170.3(5) . . . . ?
C221 C222 C223 C224 0.6(9) . . . . ?
C222 C223 C224 C225 -3.7(8) . . . . ?
C222 C223 C224 C267 175.0(6) . . . . ?
C223 C224 C225 C226 2.3(8) . . . . ?
C267 C224 C225 C226 -176.3(5) . . . . ?
C222 C221 C226 C225 -5.2(8) . . . . ?
C220 C221 C226 C225 169.0(5) . . . . ?
C224 C225 C226 C221 2.2(8) . . . . ?
C210 C220 C230 C240 -0.5(7) . . . . ?
C221 C220 C230 C240 -179.7(5) . . . . ?
C210 C220 C230 C231 -176.4(5) . . . . ?
C221 C220 C230 C231 4.4(7) . . . . ?
C220 C230 C231 C232 70.8(7) . . . . ?
C240 C230 C231 C232 -105.2(6) . . . . ?
C220 C230 C231 C236 -115.8(6) . . . . ?
C240 C230 C231 C236 68.2(7) . . . . ?
C236 C231 C232 C233 -3.8(8) . . . . ?
C230 C231 C232 C233 169.9(5) . . . . ?
C231 C232 C233 C234 1.5(8) . . . . ?
C232 C233 C234 C235 1.5(8) . . . . ?
C232 C233 C234 C271 -177.2(5) . . . . ?
C233 C234 C235 C236 -2.1(8) . . . . ?
C271 C234 C235 C236 176.7(5) . . . . ?
C234 C235 C236 C231 -0.4(8) . . . . ?
C232 C231 C236 C235 3.3(8) . . . . ?
C230 C231 C236 C235 -170.4(5) . . . . ?
C220 C230 C240 C250 -0.4(7) . . . . ?
C231 C230 C240 C250 175.6(5) . . . . ?
C220 C230 C240 C241 176.5(5) . . . . ?
C231 C230 C240 C241 -7.4(7) . . . . ?
C250 C240 C241 C246 69.0(7) . . . . ?
C230 C240 C241 C246 -108.0(6) . . . . ?
C250 C240 C241 C242 -115.1(6) . . . . ?
C230 C240 C241 C242 67.9(7) . . . . ?
C246 C241 C242 C243 1.9(8) . . . . ?
C240 C241 C242 C243 -174.2(5) . . . . ?
C241 C242 C243 C244 0.5(9) . . . . ?
C242 C243 C244 C245 -2.4(8) . . . . ?
C242 C243 C244 C275 174.1(5) . . . . ?
C243 C244 C245 C246 2.1(8) . . . . ?
C275 C244 C245 C246 -174.4(5) . . . . ?
C242 C241 C246 C245 -2.2(8) . . . . ?
C240 C241 C246 C245 173.9(5) . . . . ?
C244 C245 C246 C241 0.2(9) . . . . ?
C230 C240 C250 C260 0.3(7) . . . . ?
C241 C240 C250 C260 -176.6(5) . . . . ?
C230 C240 C250 C251 -176.8(5) . . . . ?
C241 C240 C250 C251 6.3(7) . . . . ?
C260 C250 C251 C252 -111.2(6) . . . . ?
C240 C250 C251 C252 65.9(7) . . . . ?
C260 C250 C251 C256 63.2(7) . . . . ?
C240 C250 C251 C256 -119.7(6) . . . . ?
C256 C251 C252 C253 -2.5(8) . . . . ?
C250 C251 C252 C253 172.2(5) . . . . ?
C251 C252 C253 C254 2.1(9) . . . . ?
C252 C253 C254 C255 -0.1(8) . . . . ?
C252 C253 C254 C279 -179.1(5) . . . . ?
C253 C254 C255 C256 -1.4(8) . . . . ?
C279 C254 C255 C256 177.5(5) . . . . ?
C254 C255 C256 C251 1.1(8) . . . . ?
C252 C251 C256 C255 0.9(8) . . . . ?
C250 C251 C256 C255 -173.8(5) . . . . ?
C240 C250 C260 C210 0.8(7) . . . . ?
C251 C250 C260 C210 177.9(5) . . . . ?
C240 C250 C260 C261 -179.5(5) . . . . ?
C251 C250 C260 C261 -2.4(7) . . . . ?
C220 C210 C260 C250 -1.7(7) . . . . ?
C211 C210 C260 C250 -178.9(5) . . . . ?
C220 C210 C260 C261 178.6(5) . . . . ?
C211 C210 C260 C261 1.4(7) . . . . ?
C250 C260 C261 C266 -109.2(6) . . . . ?
C210 C260 C261 C266 70.5(7) . . . . ?
C250 C260 C261 C262 66.8(7) . . . . ?
C210 C260 C261 C262 -113.5(6) . . . . ?
C266 C261 C262 C263 1.3(8) . . . . ?
C260 C261 C262 C263 -174.9(5) . . . . ?
C261 C262 C263 C264 2.6(9) . . . . ?
C262 C263 C264 C265 -4.5(9) . . . . ?
C262 C263 C264 C283 173.8(6) . . . . ?
C263 C264 C265 C266 2.6(9) . . . . ?
C283 C264 C265 C266 -175.5(6) . . . . ?
C262 C261 C266 C265 -3.2(8) . . . . ?
C260 C261 C266 C265 172.9(5) . . . . ?
C264 C265 C266 C261 1.2(9) . . . . ?
C223 C224 C267 C268 -51.4(8) . . . . ?
C225 C224 C267 C268 127.2(7) . . . . ?
C223 C224 C267 C269 -174.2(8) . . . . ?
C225 C224 C267 C269 4.3(10) . . . . ?
C223 C224 C267 C270 66.6(8) . . . . ?
C225 C224 C267 C270 -114.9(7) . . . . ?
C235 C234 C271 C274 -64.2(7) . . . . ?
C233 C234 C271 C274 114.5(6) . . . . ?
C235 C234 C271 C272 175.1(5) . . . . ?
C233 C234 C271 C272 -6.2(8) . . . . ?
C235 C234 C271 C273 55.8(7) . . . . ?
C233 C234 C271 C273 -125.5(6) . . . . ?
C245 C244 C275 C276 97.9(7) . . . . ?
C243 C244 C275 C276 -78.5(8) . . . . ?
C245 C244 C275 C277 -138.7(7) . . . . ?
C243 C244 C275 C277 44.9(8) . . . . ?
C245 C244 C275 C278 -20.7(8) . . . . ?
C243 C244 C275 C278 163.0(6) . . . . ?
C253 C254 C279 C282 116.6(6) . . . . ?
C255 C254 C279 C282 -62.3(7) . . . . ?
C253 C254 C279 C280 -3.4(8) . . . . ?
C255 C254 C279 C280 177.7(5) . . . . ?
C253 C254 C279 C281 -124.2(6) . . . . ?
C255 C254 C279 C281 56.9(7) . . . . ?
C265 C264 C283 C285 0.8(9) . . . . ?
C263 C264 C283 C285 -177.3(6) . . . . ?
C265 C264 C283 C286 -122.3(7) . . . . ?
C263 C264 C283 C286 59.6(8) . . . . ?
C265 C264 C283 C284 120.2(8) . . . . ?
C263 C264 C283 C284 -57.9(9) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1502528'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_block_code                jrw_139
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
Dichlorobis(1-benzyl-4-[5,8,11,14,17-penta(tert-butyl)-2-hexa-peri-hexabenzocoronenyl]-1,2,3-triazole)palladium(II)
_chemical_name_common            '[PdCl2{Bn-tzl-HBC(tBu)5}2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C142 H130 Cl2 N6 Pd1'
_chemical_formula_sum            'C142 H130 Cl2 N6 Pd'
_chemical_formula_weight         2097.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   22.0530(6)
_cell_length_b                   39.391(3)
_cell_length_c                   14.3467(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.711(3)
_cell_angle_gamma                90.00
_cell_volume                     12284.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    3445
_cell_measurement_theta_min      3.8720
_cell_measurement_theta_max      72.7380

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2110
_exptl_crystal_size_mid          0.0612
_exptl_crystal_size_min          0.0287
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4416
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_preparation       
;
Crystals were grown by slow evaporation of a dichloromethane solution.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
Large regions of disordered solvent were present in the structure and were
handled using Platon SQUEEZE. See _platon_squeeze_void
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51510
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         74.86
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             24388
_reflns_number_gt                11339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2016)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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., SQUEEZE
;

_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)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24388
_refine_ls_number_parameters     1390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.082

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.742 0.250 -0.016 1151 172 '4 CH3CN, 8 H2O'
2 0.258 0.750 -0.045 1152 169 '4 CH3CN, 8 H2O'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The contents of each region of disordered solvent could not be effectively 
modelled and have been treated as a diffuse contribution to the overall 
scattering using PLATON SQUEEZE (total: 2303 Α³/cell, 341 e/cell).
The electron count and volume of each void region is consistent with 
4 CH3CN and 8 H2O molecules, which give a total electron count 
of 168e/void and  total volume of 1096 Α³/void. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.499356(19) 0.041261(14) 0.24050(3) 0.04193(12) Uani 1 1 d . . .
Cl1 Cl 0.45986(6) -0.01334(4) 0.24016(9) 0.0433(3) Uani 1 1 d . . .
Cl2 Cl 0.54617(6) 0.09357(4) 0.23242(10) 0.0479(4) Uani 1 1 d . . .
N101 N 0.4450(2) 0.04996(14) 0.1172(3) 0.0412(12) Uani 1 1 d . . .
N102 N 0.4591(2) 0.03632(15) 0.0402(3) 0.0445(13) Uani 1 1 d . . .
N103 N 0.4127(2) 0.04456(15) -0.0296(3) 0.0417(11) Uani 1 1 d . . .
N201 N 0.5520(2) 0.03378(15) 0.3663(3) 0.0456(13) Uani 1 1 d . . .
N202 N 0.6114(2) 0.02900(15) 0.3653(3) 0.0480(13) Uani 1 1 d . . .
N203 N 0.63920(19) 0.03278(15) 0.4534(3) 0.0447(13) Uani 1 1 d . . .
C101 C 0.3904(2) 0.06732(17) 0.0982(4) 0.0385(13) Uani 1 1 d . . .
C102 C 0.3697(2) 0.06357(16) 0.0033(4) 0.0403(13) Uani 1 1 d . . .
H102 H 0.3328 0.0725 -0.0321 0.048 Uiso 1 1 calc R . .
C103 C 0.4129(3) 0.03109(17) -0.1243(3) 0.0438(15) Uani 1 1 d . . .
H10A H 0.4510 0.0179 -0.1250 0.053 Uiso 1 1 calc R . .
H10B H 0.4120 0.0501 -0.1697 0.053 Uiso 1 1 calc R . .
C104 C 0.3579(3) 0.00865(19) -0.1535(3) 0.0461(16) Uani 1 1 d . . .
C105 C 0.3608(3) -0.02528(18) -0.1299(4) 0.0488(15) Uani 1 1 d . . .
H105 H 0.3978 -0.0345 -0.0956 0.059 Uiso 1 1 calc R . .
C106 C 0.3104(4) -0.0460(2) -0.1559(5) 0.070(2) Uani 1 1 d . . .
H106 H 0.3130 -0.0695 -0.1409 0.084 Uiso 1 1 calc R . .
C107 C 0.2560(4) -0.0325(3) -0.2038(6) 0.075(2) Uani 1 1 d . . .
H107 H 0.2207 -0.0465 -0.2198 0.090 Uiso 1 1 calc R . .
C108 C 0.2534(4) 0.0014(3) -0.2280(5) 0.072(2) Uani 1 1 d . . .
H108 H 0.2165 0.0107 -0.2622 0.087 Uiso 1 1 calc R . .
C109 C 0.3034(3) 0.02161(19) -0.2032(4) 0.0521(16) Uani 1 1 d . . .
H109 H 0.3011 0.0449 -0.2202 0.063 Uiso 1 1 calc R . .
C111 C 0.2955(2) 0.08079(16) 0.1558(3) 0.0367(13) Uani 1 1 d . . .
H111 H 0.2750 0.0683 0.1031 0.044 Uiso 1 1 calc R . .
C112 C 0.3588(2) 0.08353(16) 0.1693(4) 0.0379(13) Uani 1 1 d . . .
C113 C 0.3897(2) 0.10141(16) 0.2465(4) 0.0396(13) Uani 1 1 d . . .
H113 H 0.4333 0.1033 0.2552 0.047 Uiso 1 1 calc R . .
C114 C 0.4537(3) 0.13890(17) 0.4095(4) 0.0422(14) Uani 1 1 d . . .
H114 H 0.4766 0.1281 0.3674 0.051 Uiso 1 1 calc R . .
C115 C 0.4857(3) 0.15778(17) 0.4851(4) 0.0459(15) Uani 1 1 d . . .
C116 C 0.4501(3) 0.17192(16) 0.5482(4) 0.0427(14) Uani 1 1 d . . .
H116 H 0.4704 0.1840 0.6019 0.051 Uiso 1 1 calc R . .
C117 C 0.3815(3) 0.20551(17) 0.6743(4) 0.0473(15) Uani 1 1 d . . .
H117 H 0.4252 0.2052 0.6880 0.057 Uiso 1 1 calc R . .
C118 C 0.3493(3) 0.22483(18) 0.7306(4) 0.0514(16) Uani 1 1 d . . .
C119 C 0.2857(3) 0.22375(18) 0.7129(4) 0.0497(16) Uani 1 1 d . . .
H119 H 0.2633 0.2360 0.7531 0.060 Uiso 1 1 calc R . .
C120 C 0.1519(3) 0.22655(17) 0.6668(4) 0.0493(15) Uani 1 1 d . . .
H120 H 0.1727 0.2382 0.7210 0.059 Uiso 1 1 calc R . .
C121 C 0.0891(3) 0.23053(19) 0.6426(5) 0.0549(17) Uani 1 1 d . . .
C122 C 0.0590(3) 0.21175(18) 0.5661(4) 0.0482(15) Uani 1 1 d . . .
H122 H 0.0156 0.2138 0.5488 0.058 Uiso 1 1 calc R . .
C123 C -0.0053(3) 0.17218(18) 0.4072(4) 0.0458(15) Uani 1 1 d . . .
H123 H -0.0277 0.1862 0.4432 0.055 Uiso 1 1 calc R . .
C124 C -0.0374(3) 0.15481(19) 0.3317(5) 0.0494(15) Uani 1 1 d . . .
C125 C -0.0036(3) 0.13404(17) 0.2796(4) 0.0438(14) Uani 1 1 d . . .
H125 H -0.0246 0.1210 0.2284 0.053 Uiso 1 1 calc R . .
C126 C 0.0655(2) 0.09646(16) 0.1599(4) 0.0366(13) Uani 1 1 d . . .
H126 H 0.0219 0.0976 0.1453 0.044 Uiso 1 1 calc R . .
C127 C 0.0973(2) 0.07848(16) 0.0995(4) 0.0381(13) Uani 1 1 d . . .
C128 C 0.1617(2) 0.07720(17) 0.1239(4) 0.0392(13) Uani 1 1 d . . .
H128 H 0.1841 0.0641 0.0855 0.047 Uiso 1 1 calc R . .
C129 C 0.1941(2) 0.09416(16) 0.2013(3) 0.0368(13) Uani 1 1 d . . .
C130 C 0.2601(2) 0.09604(15) 0.2187(3) 0.0340(12) Uani 1 1 d . . .
C131 C 0.2920(2) 0.11430(15) 0.2974(3) 0.0337(12) Uani 1 1 d . . .
C132 C 0.3574(2) 0.11677(16) 0.3120(3) 0.0366(13) Uani 1 1 d . . .
C133 C 0.3899(2) 0.13524(15) 0.3935(4) 0.0330(11) Uani 1 1 d . . .
C134 C 0.3548(2) 0.15063(15) 0.4573(4) 0.0360(12) Uani 1 1 d . . .
C135 C 0.3864(3) 0.16896(16) 0.5350(4) 0.0410(13) Uani 1 1 d . . .
C136 C 0.3517(3) 0.18656(16) 0.5987(4) 0.0390(13) Uani 1 1 d . . .
C137 C 0.2872(3) 0.18601(15) 0.5797(4) 0.0366(12) Uani 1 1 d . . .
C138 C 0.2536(3) 0.20530(16) 0.6379(4) 0.0408(13) Uani 1 1 d . . .
C139 C 0.1867(3) 0.20594(16) 0.6147(4) 0.0397(13) Uani 1 1 d . . .
C140 C 0.1551(3) 0.18780(15) 0.5372(4) 0.0359(12) Uani 1 1 d . . .
C141 C 0.0911(3) 0.18976(16) 0.5135(4) 0.0404(13) Uani 1 1 d . . .
C142 C 0.0583(3) 0.17042(16) 0.4339(4) 0.0409(13) Uani 1 1 d . . .
C143 C 0.0922(2) 0.15046(15) 0.3793(4) 0.0347(12) Uani 1 1 d . . .
C144 C 0.0607(2) 0.13218(16) 0.3017(4) 0.0370(13) Uani 1 1 d . . .
C145 C 0.0954(2) 0.11272(15) 0.2407(4) 0.0355(12) Uani 1 1 d . . .
C146 C 0.1602(2) 0.11250(14) 0.2611(3) 0.0303(11) Uani 1 1 d . . .
C147 C 0.1927(2) 0.13081(14) 0.3417(3) 0.0313(11) Uani 1 1 d . . .
C148 C 0.2575(2) 0.13157(15) 0.3601(3) 0.0341(12) Uani 1 1 d . . .
C149 C 0.2892(2) 0.14907(15) 0.4395(3) 0.0341(12) Uani 1 1 d . . .
C150 C 0.2548(3) 0.16715(14) 0.4994(3) 0.0323(11) Uani 1 1 d . . .
C151 C 0.1902(2) 0.16788(14) 0.4795(3) 0.0327(11) Uani 1 1 d . . .
C152 C 0.1583(2) 0.14947(15) 0.4008(3) 0.0335(12) Uani 1 1 d . . .
C153 C 0.5548(3) 0.1632(2) 0.4959(4) 0.0532(17) Uani 1 1 d . . .
C154 C 0.5711(3) 0.1748(2) 0.4029(5) 0.075(3) Uani 1 1 d . . .
H15D H 0.5486 0.1957 0.3825 0.113 Uiso 1 1 calc R . .
H15E H 0.5599 0.1571 0.3551 0.113 Uiso 1 1 calc R . .
H15F H 0.6155 0.1791 0.4107 0.113 Uiso 1 1 calc R . .
C155 C 0.5869(3) 0.1287(2) 0.5225(6) 0.069(2) Uani 1 1 d . . .
H15A H 0.5721 0.1119 0.4735 0.104 Uiso 1 1 calc R . .
H15B H 0.5774 0.1210 0.5833 0.104 Uiso 1 1 calc R . .
H15C H 0.6315 0.1314 0.5274 0.104 Uiso 1 1 calc R . .
C156 C 0.5786(4) 0.1888(3) 0.5713(6) 0.086(3) Uani 1 1 d . . .
H15M H 0.6217 0.1940 0.5686 0.129 Uiso 1 1 calc R . .
H15N H 0.5754 0.1794 0.6336 0.129 Uiso 1 1 calc R . .
H15O H 0.5540 0.2096 0.5608 0.129 Uiso 1 1 calc R . .
C157 C 0.3857(3) 0.2473(2) 0.8098(5) 0.064(2) Uani 1 1 d . . .
C158 C 0.4241(4) 0.2726(2) 0.7653(7) 0.094(3) Uani 1 1 d . . .
H15J H 0.3975 0.2851 0.7153 0.141 Uiso 1 1 calc R . .
H15K H 0.4558 0.2605 0.7383 0.141 Uiso 1 1 calc R . .
H15L H 0.4436 0.2885 0.8137 0.141 Uiso 1 1 calc R . .
C159 C 0.4293(4) 0.2257(2) 0.8800(6) 0.084(3) Uani 1 1 d . . .
H15G H 0.4474 0.2397 0.9340 0.126 Uiso 1 1 calc R . .
H15H H 0.4622 0.2166 0.8489 0.126 Uiso 1 1 calc R . .
H15I H 0.4064 0.2069 0.9022 0.126 Uiso 1 1 calc R . .
C160 C 0.3430(5) 0.2676(3) 0.8637(7) 0.122(5) Uani 1 1 d . . .
H16G H 0.3671 0.2846 0.9038 0.183 Uiso 1 1 calc R . .
H16H H 0.3235 0.2521 0.9033 0.183 Uiso 1 1 calc R . .
H16I H 0.3112 0.2789 0.8184 0.183 Uiso 1 1 calc R . .
C161 C 0.0556(4) 0.2564(2) 0.6958(6) 0.071(2) Uani 1 1 d . . .
C162 C -0.0145(4) 0.2537(3) 0.6695(8) 0.103(4) Uani 1 1 d . . .
H16D H -0.0338 0.2711 0.7038 0.154 Uiso 1 1 calc R . .
H16E H -0.0279 0.2312 0.6866 0.154 Uiso 1 1 calc R . .
H16F H -0.0268 0.2572 0.6013 0.154 Uiso 1 1 calc R . .
C163 C 0.0746(5) 0.2904(2) 0.6768(8) 0.099(4) Uani 1 1 d . . .
H16P H 0.1195 0.2922 0.6933 0.149 Uiso 1 1 calc R . .
H16Q H 0.0554 0.3066 0.7147 0.149 Uiso 1 1 calc R . .
H16R H 0.0619 0.2956 0.6095 0.149 Uiso 1 1 calc R . .
C164 C 0.0701(5) 0.2488(3) 0.8028(6) 0.099(3) Uani 1 1 d . . .
H16S H 0.1126 0.2555 0.8276 0.149 Uiso 1 1 calc R . .
H16T H 0.0651 0.2244 0.8134 0.149 Uiso 1 1 calc R . .
H16U H 0.0419 0.2616 0.8354 0.149 Uiso 1 1 calc R . .
C165 C -0.1079(3) 0.1568(2) 0.3010(6) 0.071(2) Uani 1 1 d . . .
C166 C -0.1366(3) 0.1842(2) 0.3541(6) 0.076(2) Uani 1 1 d . . .
H16A H -0.1274 0.1796 0.4221 0.113 Uiso 1 1 calc R . .
H16B H -0.1813 0.1843 0.3333 0.113 Uiso 1 1 calc R . .
H16C H -0.1197 0.2064 0.3410 0.113 Uiso 1 1 calc R . .
C167 C -0.1243(4) 0.1625(3) 0.1961(6) 0.108(4) Uani 1 1 d . . .
H16J H -0.1691 0.1622 0.1775 0.162 Uiso 1 1 calc R . .
H16K H -0.1063 0.1444 0.1626 0.162 Uiso 1 1 calc R . .
H16L H -0.1082 0.1845 0.1799 0.162 Uiso 1 1 calc R . .
C168 C -0.1349(3) 0.1213(2) 0.3245(8) 0.096(3) Uani 1 1 d . . .
H16M H -0.1224 0.1163 0.3919 0.144 Uiso 1 1 calc R . .
H16N H -0.1193 0.1036 0.2870 0.144 Uiso 1 1 calc R . .
H16O H -0.1799 0.1220 0.3092 0.144 Uiso 1 1 calc R . .
C169 C 0.0661(3) 0.06179(19) 0.0074(4) 0.0454(15) Uani 1 1 d . . .
C170 C -0.0034(3) 0.0664(2) -0.0110(4) 0.0541(18) Uani 1 1 d . . .
H17A H -0.0210 0.0561 0.0406 0.081 Uiso 1 1 calc R . .
H17B H -0.0209 0.0555 -0.0709 0.081 Uiso 1 1 calc R . .
H17C H -0.0133 0.0907 -0.0146 0.081 Uiso 1 1 calc R . .
C171 C 0.0930(3) 0.0775(2) -0.0756(4) 0.064(2) Uani 1 1 d . . .
H17D H 0.0845 0.1019 -0.0787 0.096 Uiso 1 1 calc R . .
H17E H 0.0740 0.0667 -0.1350 0.096 Uiso 1 1 calc R . .
H17F H 0.1376 0.0738 -0.0656 0.096 Uiso 1 1 calc R . .
C172 C 0.0788(3) 0.02359(19) 0.0124(5) 0.0561(18) Uani 1 1 d . . .
H17G H 0.1233 0.0197 0.0216 0.084 Uiso 1 1 calc R . .
H17H H 0.0592 0.0128 -0.0466 0.084 Uiso 1 1 calc R . .
H17I H 0.0621 0.0138 0.0656 0.084 Uiso 1 1 calc R . .
C201 C 0.5423(2) 0.04090(17) 0.4549(3) 0.0368(12) Uani 1 1 d . . .
C202 C 0.5995(2) 0.04026(18) 0.5117(4) 0.0441(14) Uani 1 1 d . . .
H202 H 0.6088 0.0443 0.5779 0.053 Uiso 1 1 calc R . .
C203 C 0.7072(2) 0.0354(2) 0.4700(4) 0.0551(19) Uani 1 1 d . . .
H20A H 0.7240 0.0231 0.4198 0.066 Uiso 1 1 calc R . .
H20B H 0.7245 0.0250 0.5317 0.066 Uiso 1 1 calc R . .
C204 C 0.7249(3) 0.0725(2) 0.4695(4) 0.0580(19) Uani 1 1 d . . .
C205 C 0.7042(3) 0.0926(2) 0.3931(5) 0.0566(18) Uani 1 1 d . . .
H205 H 0.6804 0.0828 0.3384 0.068 Uiso 1 1 calc R . .
C206 C 0.7169(4) 0.1266(3) 0.3933(7) 0.078(2) Uani 1 1 d . . .
H206 H 0.7028 0.1401 0.3392 0.094 Uiso 1 1 calc R . .
C207 C 0.7506(4) 0.1410(3) 0.4735(8) 0.091(3) Uani 1 1 d . . .
H207 H 0.7589 0.1647 0.4754 0.110 Uiso 1 1 calc R . .
C208 C 0.7723(4) 0.1209(3) 0.5514(8) 0.092(3) Uani 1 1 d . . .
H208 H 0.7956 0.1305 0.6067 0.111 Uiso 1 1 calc R . .
C209 C 0.7598(3) 0.0870(3) 0.5473(5) 0.070(2) Uani 1 1 d . . .
H209 H 0.7756 0.0730 0.5998 0.085 Uiso 1 1 calc R . .
C211 C 0.4800(2) 0.06634(16) 0.5653(4) 0.0385(13) Uani 1 1 d . . .
H211 H 0.5175 0.0728 0.6041 0.046 Uiso 1 1 calc R . .
C212 C 0.4816(2) 0.04854(16) 0.4822(3) 0.0393(14) Uani 1 1 d . . .
C213 C 0.4273(2) 0.03846(17) 0.4265(3) 0.0380(13) Uani 1 1 d . . .
H213 H 0.4287 0.0262 0.3700 0.046 Uiso 1 1 calc R . .
C214 C 0.3124(2) 0.01182(16) 0.3186(3) 0.0374(13) Uani 1 1 d . . .
H214 H 0.3504 0.0067 0.2986 0.045 Uiso 1 1 calc R . .
C215 C 0.2587(3) -0.00283(17) 0.2700(4) 0.0411(14) Uani 1 1 d . . .
C216 C 0.2028(3) 0.00658(17) 0.2958(4) 0.0417(14) Uani 1 1 d . . .
H216 H 0.1656 -0.0023 0.2615 0.050 Uiso 1 1 calc R . .
C217 C 0.0848(2) 0.02569(15) 0.3500(4) 0.0365(12) Uani 1 1 d . . .
H217 H 0.0852 0.0106 0.2985 0.044 Uiso 1 1 calc R . .
C218 C 0.0290(2) 0.03415(16) 0.3757(3) 0.0381(13) Uani 1 1 d . . .
C219 C 0.0290(2) 0.05754(15) 0.4479(4) 0.0353(12) Uani 1 1 d . . .
H219 H -0.0092 0.0645 0.4639 0.042 Uiso 1 1 calc R . .
C220 C 0.0258(2) 0.10482(16) 0.6006(4) 0.0396(13) Uani 1 1 d . . .
H220 H -0.0116 0.0978 0.5623 0.048 Uiso 1 1 calc R . .
C221 C 0.0225(2) 0.12517(17) 0.6780(4) 0.0432(14) Uani 1 1 d . . .
C222 C 0.0781(3) 0.13548(16) 0.7319(4) 0.0399(13) Uani 1 1 d . . .
H222 H 0.0771 0.1499 0.7846 0.048 Uiso 1 1 calc R . .
C223 C 0.1921(3) 0.15502(16) 0.8530(4) 0.0417(13) Uani 1 1 d . . .
H223 H 0.1537 0.1628 0.8667 0.050 Uiso 1 1 calc R . .
C224 C 0.2460(3) 0.16346(16) 0.9156(4) 0.0433(14) Uani 1 1 d . . .
C225 C 0.3006(3) 0.15213(16) 0.8932(4) 0.0421(14) Uani 1 1 d . . .
H225 H 0.3376 0.1574 0.9350 0.050 Uiso 1 1 calc R . .
C226 C 0.4190(2) 0.12856(17) 0.8490(4) 0.0415(14) Uani 1 1 d . . .
H226 H 0.4180 0.1408 0.9059 0.050 Uiso 1 1 calc R . .
C227 C 0.4751(2) 0.11788(17) 0.8291(4) 0.0423(14) Uani 1 1 d . . .
C228 C 0.4760(3) 0.10023(17) 0.7456(4) 0.0413(14) Uani 1 1 d . . .
H228 H 0.5143 0.0924 0.7320 0.050 Uiso 1 1 calc R . .
C229 C 0.4223(2) 0.09350(15) 0.6805(3) 0.0319(11) Uani 1 1 d . . .
C230 C 0.4238(2) 0.07496(16) 0.5930(3) 0.0361(13) Uani 1 1 d . . .
C231 C 0.3684(2) 0.06461(15) 0.5347(3) 0.0322(11) Uani 1 1 d . . .
C232 C 0.3697(2) 0.04600(16) 0.4519(3) 0.0368(12) Uani 1 1 d . . .
C233 C 0.3128(2) 0.03360(16) 0.3951(3) 0.0363(13) Uani 1 1 d . . .
C234 C 0.2553(2) 0.04241(16) 0.4231(3) 0.0324(11) Uani 1 1 d . . .
C235 C 0.2006(2) 0.02883(15) 0.3714(3) 0.0345(12) Uani 1 1 d . . .
C236 C 0.1412(2) 0.03869(15) 0.3974(3) 0.0327(11) Uani 1 1 d . . .
C237 C 0.1408(2) 0.06102(15) 0.4738(3) 0.0317(11) Uani 1 1 d . . .
C238 C 0.0829(2) 0.07106(15) 0.4974(3) 0.0334(12) Uani 1 1 d . . .
C239 C 0.0812(2) 0.09405(15) 0.5758(4) 0.0356(12) Uani 1 1 d . . .
C240 C 0.1372(2) 0.10463(14) 0.6332(4) 0.0320(11) Uani 1 1 d . . .
C241 C 0.1353(2) 0.12547(15) 0.7116(4) 0.0354(12) Uani 1 1 d . . .
C242 C 0.1923(2) 0.13587(16) 0.7721(4) 0.0373(12) Uani 1 1 d . . .
C243 C 0.2495(2) 0.12407(15) 0.7497(4) 0.0335(12) Uani 1 1 d . . .
C244 C 0.3046(2) 0.13297(15) 0.8108(4) 0.0357(12) Uani 1 1 d . . .
C245 C 0.3635(3) 0.12203(16) 0.7881(4) 0.0395(13) Uani 1 1 d . . .
C246 C 0.3652(2) 0.10388(15) 0.7036(3) 0.0330(11) Uani 1 1 d . . .
C247 C 0.3084(2) 0.09415(14) 0.6435(3) 0.0320(11) Uani 1 1 d . . .
C248 C 0.3102(2) 0.07442(15) 0.5608(3) 0.0325(11) Uani 1 1 d . . .
C249 C 0.2541(2) 0.06370(14) 0.5046(3) 0.0294(11) Uani 1 1 d . . .
C250 C 0.1974(2) 0.07264(14) 0.5287(3) 0.0302(11) Uani 1 1 d . . .
C251 C 0.1961(2) 0.09366(14) 0.6095(3) 0.0285(10) Uani 1 1 d . . .
C252 C 0.2510(2) 0.10433(14) 0.6663(3) 0.0297(11) Uani 1 1 d . . .
C253 C 0.2616(3) -0.02866(18) 0.1889(4) 0.0464(15) Uani 1 1 d . . .
C254 C 0.3078(3) -0.05729(18) 0.2267(5) 0.0524(16) Uani 1 1 d . . .
H25J H 0.2939 -0.0688 0.2799 0.079 Uiso 1 1 calc R . .
H25K H 0.3486 -0.0474 0.2479 0.079 Uiso 1 1 calc R . .
H25L H 0.3101 -0.0737 0.1761 0.079 Uiso 1 1 calc R . .
C255 C 0.2853(3) -0.01103(19) 0.1072(4) 0.0525(17) Uani 1 1 d . . .
H25G H 0.2914 -0.0279 0.0595 0.079 Uiso 1 1 calc R . .
H25H H 0.3245 0.0002 0.1311 0.079 Uiso 1 1 calc R . .
H25I H 0.2552 0.0059 0.0788 0.079 Uiso 1 1 calc R . .
C256 C 0.2001(3) -0.04504(19) 0.1525(4) 0.0542(17) Uani 1 1 d . . .
H25A H 0.1702 -0.0275 0.1276 0.081 Uiso 1 1 calc R . .
H25B H 0.1856 -0.0571 0.2044 0.081 Uiso 1 1 calc R . .
H25C H 0.2046 -0.0611 0.1021 0.081 Uiso 1 1 calc R . .
C257 C -0.0306(2) 0.01731(17) 0.3240(4) 0.0413(14) Uani 1 1 d . . .
C258 C -0.0201(3) -0.0208(2) 0.3090(5) 0.0586(18) Uani 1 1 d . . .
H25M H -0.0597 -0.0318 0.2867 0.088 Uiso 1 1 calc R . .
H25N H -0.0008 -0.0311 0.3689 0.088 Uiso 1 1 calc R . .
H25O H 0.0068 -0.0237 0.2618 0.088 Uiso 1 1 calc R . .
C259 C -0.0504(3) 0.0344(2) 0.2302(4) 0.0573(19) Uani 1 1 d . . .
H25D H -0.0604 0.0582 0.2404 0.086 Uiso 1 1 calc R . .
H25E H -0.0868 0.0229 0.1958 0.086 Uiso 1 1 calc R . .
H25F H -0.0170 0.0333 0.1931 0.086 Uiso 1 1 calc R . .
C260 C -0.0821(3) 0.0194(2) 0.3831(4) 0.0568(19) Uani 1 1 d . . .
H26D H -0.0930 0.0433 0.3908 0.085 Uiso 1 1 calc R . .
H26E H -0.0681 0.0093 0.4454 0.085 Uiso 1 1 calc R . .
H26F H -0.1183 0.0071 0.3510 0.085 Uiso 1 1 calc R . .
C261 C -0.0404(3) 0.13455(19) 0.7037(5) 0.0506(16) Uani 1 1 d . . .
C262 C -0.0335(3) 0.1556(2) 0.7969(5) 0.064(2) Uani 1 1 d . . .
H26J H -0.0072 0.1433 0.8477 0.095 Uiso 1 1 calc R . .
H26K H -0.0741 0.1592 0.8142 0.095 Uiso 1 1 calc R . .
H26L H -0.0148 0.1776 0.7873 0.095 Uiso 1 1 calc R . .
C263 C -0.0760(3) 0.10176(19) 0.7179(5) 0.0570(18) Uani 1 1 d . . .
H26G H -0.0830 0.0888 0.6588 0.086 Uiso 1 1 calc R . .
H26H H -0.1156 0.1076 0.7360 0.086 Uiso 1 1 calc R . .
H26I H -0.0519 0.0880 0.7679 0.086 Uiso 1 1 calc R . .
C264 C -0.0754(3) 0.1560(2) 0.6241(5) 0.0612(19) Uani 1 1 d . . .
H26A H -0.0506 0.1757 0.6131 0.092 Uiso 1 1 calc R . .
H26B H -0.1142 0.1637 0.6418 0.092 Uiso 1 1 calc R . .
H26C H -0.0841 0.1423 0.5663 0.092 Uiso 1 1 calc R . .
C265 C 0.2409(3) 0.18386(19) 1.0046(4) 0.0562(18) Uani 1 1 d . . .
C266 C 0.2013(4) 0.1627(3) 1.0627(5) 0.080(3) Uani 1 1 d . . .
H26M H 0.2190 0.1399 1.0736 0.120 Uiso 1 1 calc R . .
H26N H 0.1593 0.1609 1.0277 0.120 Uiso 1 1 calc R . .
H26O H 0.2007 0.1738 1.1236 0.120 Uiso 1 1 calc R . .
C267 C 0.2078(4) 0.2177(2) 0.9758(6) 0.082(3) Uani 1 1 d . . .
H26S H 0.1989 0.2293 1.0324 0.123 Uiso 1 1 calc R . .
H26T H 0.1692 0.2132 0.9327 0.123 Uiso 1 1 calc R . .
H26U H 0.2342 0.2321 0.9440 0.123 Uiso 1 1 calc R . .
C268 C 0.3010(4) 0.1896(3) 1.0651(6) 0.111(4) Uani 1 1 d . . .
H26P H 0.3212 0.1677 1.0816 0.166 Uiso 1 1 calc R . .
H26Q H 0.2949 0.2014 1.1230 0.166 Uiso 1 1 calc R . .
H26R H 0.3269 0.2035 1.0310 0.166 Uiso 1 1 calc R . .
C269 C 0.5357(3) 0.12412(19) 0.8981(4) 0.0506(16) Uani 1 1 d . . .
C270 C 0.5260(3) 0.1430(2) 0.9880(4) 0.064(2) Uani 1 1 d . . .
H27A H 0.5087 0.1655 0.9710 0.097 Uiso 1 1 calc R . .
H27B H 0.5655 0.1454 1.0304 0.097 Uiso 1 1 calc R . .
H27C H 0.4975 0.1301 1.0199 0.097 Uiso 1 1 calc R . .
C271 C 0.5664(3) 0.09004(19) 0.9282(5) 0.0565(18) Uani 1 1 d . . .
H27D H 0.5401 0.0770 0.9638 0.085 Uiso 1 1 calc R . .
H27E H 0.6063 0.0941 0.9681 0.085 Uiso 1 1 calc R . .
H27F H 0.5723 0.0772 0.8719 0.085 Uiso 1 1 calc R . .
C272 C 0.5782(3) 0.1454(2) 0.8478(5) 0.069(2) Uani 1 1 d . . .
H27G H 0.5888 0.1325 0.7944 0.103 Uiso 1 1 calc R . .
H27H H 0.6158 0.1508 0.8921 0.103 Uiso 1 1 calc R . .
H27I H 0.5573 0.1664 0.8245 0.103 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N101 1.993(4) . ?
Pd1 N201 1.996(4) . ?
Pd1 Cl2 2.3162(18) . ?
Pd1 Cl1 2.3202(17) . ?
N101 N102 1.313(6) . ?
N101 C101 1.371(7) . ?
N102 N103 1.345(6) . ?
N103 C102 1.354(7) . ?
N103 C103 1.459(6) . ?
N201 N202 1.326(7) . ?
N201 C201 1.354(7) . ?
N202 N203 1.318(7) . ?
N203 C202 1.341(7) . ?
N203 C203 1.482(7) . ?
C101 C102 1.368(7) . ?
C101 C112 1.474(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.503(9) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 C105 1.377(9) . ?
C104 C109 1.386(8) . ?
C105 C106 1.379(11) . ?
C105 H105 0.9500 . ?
C106 C107 1.384(12) . ?
C106 H106 0.9500 . ?
C107 C108 1.379(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.358(11) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C111 C112 1.381(8) . ?
C111 C130 1.421(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.391(8) . ?
C113 C132 1.408(8) . ?
C113 H113 0.9500 . ?
C114 C133 1.394(8) . ?
C114 C115 1.403(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.409(9) . ?
C115 C153 1.522(9) . ?
C116 C135 1.390(8) . ?
C116 H116 0.9500 . ?
C117 C136 1.388(8) . ?
C117 C118 1.389(9) . ?
C117 H117 0.9500 . ?
C118 C119 1.384(10) . ?
C118 C157 1.553(9) . ?
C119 C138 1.389(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.377(10) . ?
C120 C139 1.415(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.395(9) . ?
C121 C161 1.534(10) . ?
C122 C141 1.414(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.372(9) . ?
C123 C142 1.391(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.405(9) . ?
C124 C165 1.544(9) . ?
C125 C144 1.402(8) . ?
C125 H125 0.9500 . ?
C126 C145 1.389(7) . ?
C126 C127 1.396(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.406(8) . ?
C127 C169 1.531(8) . ?
C128 C129 1.387(7) . ?
C128 H128 0.9500 . ?
C129 C146 1.426(8) . ?
C129 C130 1.436(7) . ?
C130 C131 1.421(7) . ?
C131 C132 1.423(7) . ?
C131 C148 1.443(8) . ?
C132 C133 1.460(7) . ?
C133 C134 1.430(8) . ?
C134 C135 1.410(8) . ?
C134 C149 1.428(8) . ?
C135 C136 1.461(8) . ?
C136 C137 1.403(8) . ?
C137 C138 1.425(8) . ?
C137 C150 1.453(7) . ?
C138 C139 1.458(9) . ?
C139 C140 1.404(8) . ?
C140 C141 1.396(9) . ?
C140 C151 1.455(8) . ?
C141 C142 1.459(8) . ?
C142 C143 1.411(8) . ?
C143 C144 1.406(8) . ?
C143 C152 1.439(8) . ?
C144 C145 1.471(8) . ?
C145 C146 1.409(7) . ?
C146 C147 1.446(7) . ?
C147 C148 1.409(8) . ?
C147 C152 1.432(7) . ?
C148 C149 1.411(7) . ?
C149 C150 1.428(8) . ?
C150 C151 1.406(8) . ?
C151 C152 1.424(7) . ?
C153 C156 1.507(10) . ?
C153 C154 1.510(10) . ?
C153 C155 1.550(11) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 C158 1.517(13) . ?
C157 C159 1.528(10) . ?
C157 C160 1.540(12) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C161 C163 1.445(12) . ?
C161 C162 1.533(13) . ?
C161 C164 1.544(13) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16P 0.9800 . ?
C163 H16Q 0.9800 . ?
C163 H16R 0.9800 . ?
C164 H16S 0.9800 . ?
C164 H16T 0.9800 . ?
C164 H16U 0.9800 . ?
C165 C167 1.504(12) . ?
C165 C166 1.521(11) . ?
C165 C168 1.578(13) . ?
C166 H16A 0.9800 . ?
C166 H16B 0.9800 . ?
C166 H16C 0.9800 . ?
C167 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 C170 1.523(9) . ?
C169 C172 1.530(10) . ?
C169 C171 1.545(8) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C201 C202 1.382(8) . ?
C201 C212 1.486(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.516(11) . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C204 C205 1.368(10) . ?
C204 C209 1.368(10) . ?
C205 C206 1.367(11) . ?
C205 H205 0.9500 . ?
C206 C207 1.382(13) . ?
C206 H206 0.9500 . ?
C207 C208 1.389(14) . ?
C207 H207 0.9500 . ?
C208 C209 1.362(13) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C211 C212 1.389(8) . ?
C211 C230 1.405(7) . ?
C211 H211 0.9500 . ?
C212 C213 1.382(8) . ?
C213 C232 1.409(7) . ?
C213 H213 0.9500 . ?
C214 C233 1.393(8) . ?
C214 C215 1.394(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.395(8) . ?
C215 C253 1.555(8) . ?
C216 C235 1.401(8) . ?
C216 H216 0.9500 . ?
C217 C218 1.384(8) . ?
C217 C236 1.409(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.386(8) . ?
C218 C257 1.546(7) . ?
C219 C238 1.385(7) . ?
C219 H219 0.9500 . ?
C220 C221 1.382(8) . ?
C220 C239 1.395(8) . ?
C220 H220 0.9500 . ?
C221 C222 1.395(8) . ?
C221 C261 1.538(8) . ?
C222 C241 1.398(8) . ?
C222 H222 0.9500 . ?
C223 C242 1.385(8) . ?
C223 C224 1.404(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.373(8) . ?
C224 C265 1.528(8) . ?
C225 C244 1.418(7) . ?
C225 H225 0.9500 . ?
C226 C227 1.381(8) . ?
C226 C245 1.403(8) . ?
C226 H226 0.9500 . ?
C227 C228 1.388(8) . ?
C227 C269 1.543(7) . ?
C228 C229 1.404(7) . ?
C228 H228 0.9500 . ?
C229 C246 1.415(7) . ?
C229 C230 1.458(7) . ?
C230 C231 1.420(7) . ?
C231 C232 1.402(7) . ?
C231 C248 1.447(7) . ?
C232 C233 1.461(7) . ?
C233 C234 1.435(7) . ?
C234 C235 1.411(7) . ?
C234 C249 1.443(7) . ?
C235 C236 1.474(7) . ?
C236 C237 1.406(7) . ?
C237 C238 1.430(7) . ?
C237 C250 1.434(7) . ?
C238 C239 1.450(8) . ?
C239 C240 1.427(7) . ?
C240 C241 1.399(8) . ?
C240 C251 1.462(7) . ?
C241 C242 1.460(8) . ?
C242 C243 1.430(8) . ?
C243 C244 1.418(7) . ?
C243 C252 1.432(7) . ?
C244 C245 1.457(8) . ?
C245 C246 1.413(8) . ?
C246 C247 1.448(7) . ?
C247 C252 1.417(7) . ?
C247 C248 1.424(7) . ?
C248 C249 1.422(7) . ?
C249 C250 1.397(7) . ?
C250 C251 1.429(7) . ?
C251 C252 1.407(7) . ?
C253 C256 1.515(8) . ?
C253 C255 1.527(8) . ?
C253 C254 1.555(9) . ?
C254 H25J 0.9800 . ?
C254 H25K 0.9800 . ?
C254 H25L 0.9800 . ?
C255 H25G 0.9800 . ?
C255 H25H 0.9800 . ?
C255 H25I 0.9800 . ?
C256 H25A 0.9800 . ?
C256 H25B 0.9800 . ?
C256 H25C 0.9800 . ?
C257 C259 1.503(8) . ?
C257 C260 1.531(8) . ?
C257 C258 1.538(10) . ?
C258 H25M 0.9800 . ?
C258 H25N 0.9800 . ?
C258 H25O 0.9800 . ?
C259 H25D 0.9800 . ?
C259 H25E 0.9800 . ?
C259 H25F 0.9800 . ?
C260 H26D 0.9800 . ?
C260 H26E 0.9800 . ?
C260 H26F 0.9800 . ?
C261 C264 1.522(10) . ?
C261 C263 1.543(10) . ?
C261 C262 1.559(9) . ?
C262 H26J 0.9800 . ?
C262 H26K 0.9800 . ?
C262 H26L 0.9800 . ?
C263 H26G 0.9800 . ?
C263 H26H 0.9800 . ?
C263 H26I 0.9800 . ?
C264 H26A 0.9800 . ?
C264 H26B 0.9800 . ?
C264 H26C 0.9800 . ?
C265 C268 1.474(11) . ?
C265 C267 1.544(11) . ?
C265 C266 1.548(11) . ?
C266 H26M 0.9800 . ?
C266 H26N 0.9800 . ?
C266 H26O 0.9800 . ?
C267 H26S 0.9800 . ?
C267 H26T 0.9800 . ?
C267 H26U 0.9800 . ?
C268 H26P 0.9800 . ?
C268 H26Q 0.9800 . ?
C268 H26R 0.9800 . ?
C269 C272 1.527(10) . ?
C269 C271 1.532(10) . ?
C269 C270 1.534(9) . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C272 H27G 0.9800 . ?
C272 H27H 0.9800 . ?
C272 H27I 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
N101 Pd1 N201 177.9(2) . . ?
N101 Pd1 Cl2 90.53(16) . . ?
N201 Pd1 Cl2 88.88(17) . . ?
N101 Pd1 Cl1 89.31(16) . . ?
N201 Pd1 Cl1 91.48(17) . . ?
Cl2 Pd1 Cl1 174.18(5) . . ?
N102 N101 C101 111.2(4) . . ?
N102 N101 Pd1 118.9(4) . . ?
C101 N101 Pd1 129.8(4) . . ?
N101 N102 N103 105.6(4) . . ?
N102 N103 C102 111.4(4) . . ?
N102 N103 C103 118.9(5) . . ?
C102 N103 C103 129.6(5) . . ?
N202 N201 C201 110.6(4) . . ?
N202 N201 Pd1 115.8(3) . . ?
C201 N201 Pd1 131.2(4) . . ?
N203 N202 N201 105.9(4) . . ?
N202 N203 C202 112.1(4) . . ?
N202 N203 C203 117.2(4) . . ?
C202 N203 C203 129.4(5) . . ?
C102 C101 N101 106.2(5) . . ?
C102 C101 C112 128.1(5) . . ?
N101 C101 C112 125.4(4) . . ?
N103 C102 C101 105.7(5) . . ?
N103 C102 H102 127.2 . . ?
C101 C102 H102 127.2 . . ?
N103 C103 C104 110.2(4) . . ?
N103 C103 H10A 109.6 . . ?
C104 C103 H10A 109.6 . . ?
N103 C103 H10B 109.6 . . ?
C104 C103 H10B 109.6 . . ?
H10A C103 H10B 108.1 . . ?
C105 C104 C109 119.0(7) . . ?
C105 C104 C103 120.0(5) . . ?
C109 C104 C103 121.0(7) . . ?
C104 C105 C106 120.4(6) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C107 119.9(8) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 C106 119.5(8) . . ?
C108 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C109 C108 C107 120.4(7) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C108 C109 C104 120.9(7) . . ?
C108 C109 H109 119.6 . . ?
C104 C109 H109 119.6 . . ?
C112 C111 C130 121.9(5) . . ?
C112 C111 H111 119.0 . . ?
C130 C111 H111 119.0 . . ?
C111 C112 C113 119.9(5) . . ?
C111 C112 C101 117.0(5) . . ?
C113 C112 C101 123.0(5) . . ?
C112 C113 C132 120.9(5) . . ?
C112 C113 H113 119.6 . . ?
C132 C113 H113 119.6 . . ?
C133 C114 C115 122.9(6) . . ?
C133 C114 H114 118.5 . . ?
C115 C114 H114 118.5 . . ?
C114 C115 C116 116.4(5) . . ?
C114 C115 C153 121.1(6) . . ?
C116 C115 C153 122.5(6) . . ?
C135 C116 C115 122.6(5) . . ?
C135 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C136 C117 C118 121.8(6) . . ?
C136 C117 H117 119.1 . . ?
C118 C117 H117 119.1 . . ?
C119 C118 C117 118.6(6) . . ?
C119 C118 C157 122.3(6) . . ?
C117 C118 C157 119.0(6) . . ?
C118 C119 C138 121.7(6) . . ?
C118 C119 H119 119.1 . . ?
C138 C119 H119 119.1 . . ?
C121 C120 C139 122.9(6) . . ?
C121 C120 H120 118.6 . . ?
C139 C120 H120 118.6 . . ?
C120 C121 C122 117.6(6) . . ?
C120 C121 C161 119.8(7) . . ?
C122 C121 C161 122.5(7) . . ?
C121 C122 C141 121.9(6) . . ?
C121 C122 H122 119.0 . . ?
C141 C122 H122 119.0 . . ?
C124 C123 C142 123.7(6) . . ?
C124 C123 H123 118.1 . . ?
C142 C123 H123 118.1 . . ?
C123 C124 C125 117.4(5) . . ?
C123 C124 C165 124.1(6) . . ?
C125 C124 C165 118.5(6) . . ?
C144 C125 C124 121.2(6) . . ?
C144 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C145 C126 C127 122.3(5) . . ?
C145 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C128 117.1(5) . . ?
C126 C127 C169 123.7(5) . . ?
C128 C127 C169 119.1(5) . . ?
C129 C128 C127 122.9(5) . . ?
C129 C128 H128 118.5 . . ?
C127 C128 H128 118.5 . . ?
C128 C129 C146 118.4(5) . . ?
C128 C129 C130 122.2(5) . . ?
C146 C129 C130 119.2(5) . . ?
C111 C130 C131 117.8(5) . . ?
C111 C130 C129 121.1(5) . . ?
C131 C130 C129 121.1(5) . . ?
C130 C131 C132 120.4(5) . . ?
C130 C131 C148 119.4(5) . . ?
C132 C131 C148 120.2(5) . . ?
C113 C132 C131 119.1(5) . . ?
C113 C132 C133 120.8(5) . . ?
C131 C132 C133 120.1(5) . . ?
C114 C133 C134 119.5(5) . . ?
C114 C133 C132 122.0(5) . . ?
C134 C133 C132 118.5(5) . . ?
C135 C134 C149 120.9(5) . . ?
C135 C134 C133 118.3(5) . . ?
C149 C134 C133 120.7(5) . . ?
C116 C135 C134 120.2(5) . . ?
C116 C135 C136 119.9(5) . . ?
C134 C135 C136 119.8(5) . . ?
C117 C136 C137 119.5(5) . . ?
C117 C136 C135 121.0(5) . . ?
C137 C136 C135 119.5(5) . . ?
C136 C137 C138 119.2(5) . . ?
C136 C137 C150 120.5(5) . . ?
C138 C137 C150 120.2(5) . . ?
C119 C138 C137 119.1(6) . . ?
C119 C138 C139 122.1(6) . . ?
C137 C138 C139 118.7(5) . . ?
C140 C139 C120 118.0(6) . . ?
C140 C139 C138 121.4(5) . . ?
C120 C139 C138 120.5(5) . . ?
C141 C140 C139 120.7(5) . . ?
C141 C140 C151 120.3(5) . . ?
C139 C140 C151 118.9(5) . . ?
C140 C141 C122 118.7(6) . . ?
C140 C141 C142 120.6(5) . . ?
C122 C141 C142 120.7(6) . . ?
C123 C142 C143 118.6(6) . . ?
C123 C142 C141 122.2(6) . . ?
C143 C142 C141 119.1(5) . . ?
C144 C143 C142 119.2(5) . . ?
C144 C143 C152 120.2(5) . . ?
C142 C143 C152 120.6(5) . . ?
C125 C144 C143 119.9(5) . . ?
C125 C144 C145 120.0(5) . . ?
C143 C144 C145 120.1(5) . . ?
C126 C145 C146 119.5(5) . . ?
C126 C145 C144 121.0(5) . . ?
C146 C145 C144 119.3(5) . . ?
C145 C146 C129 119.6(5) . . ?
C145 C146 C147 120.8(5) . . ?
C129 C146 C147 119.6(4) . . ?
C148 C147 C152 120.0(5) . . ?
C148 C147 C146 120.7(5) . . ?
C152 C147 C146 119.2(5) . . ?
C147 C148 C149 120.6(5) . . ?
C147 C148 C131 119.9(5) . . ?
C149 C148 C131 119.5(5) . . ?
C148 C149 C134 120.9(5) . . ?
C148 C149 C150 119.3(5) . . ?
C134 C149 C150 119.7(5) . . ?
C151 C150 C149 120.7(5) . . ?
C151 C150 C137 119.7(5) . . ?
C149 C150 C137 119.5(5) . . ?
C150 C151 C152 119.9(5) . . ?
C150 C151 C140 121.0(5) . . ?
C152 C151 C140 119.1(5) . . ?
C151 C152 C147 119.4(5) . . ?
C151 C152 C143 120.2(5) . . ?
C147 C152 C143 120.4(5) . . ?
C156 C153 C154 109.1(7) . . ?
C156 C153 C115 112.8(6) . . ?
C154 C153 C115 109.7(5) . . ?
C156 C153 C155 108.7(6) . . ?
C154 C153 C155 108.4(6) . . ?
C115 C153 C155 108.1(6) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C153 C155 H15A 109.5 . . ?
C153 C155 H15B 109.5 . . ?
H15A C155 H15B 109.5 . . ?
C153 C155 H15C 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C153 C156 H15M 109.5 . . ?
C153 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C153 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C158 C157 C159 108.1(7) . . ?
C158 C157 C160 107.5(8) . . ?
C159 C157 C160 109.2(7) . . ?
C158 C157 C118 108.8(6) . . ?
C159 C157 C118 110.9(6) . . ?
C160 C157 C118 112.2(6) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C159 H15G 109.5 . . ?
C157 C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
C157 C159 H15I 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C157 C160 H16G 109.5 . . ?
C157 C160 H16H 109.5 . . ?
H16G C160 H16H 109.5 . . ?
C157 C160 H16I 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?
C163 C161 C162 109.2(9) . . ?
C163 C161 C121 110.1(7) . . ?
C162 C161 C121 112.5(7) . . ?
C163 C161 C164 110.4(8) . . ?
C162 C161 C164 105.2(8) . . ?
C121 C161 C164 109.3(8) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C161 C163 H16P 109.5 . . ?
C161 C163 H16Q 109.5 . . ?
H16P C163 H16Q 109.5 . . ?
C161 C163 H16R 109.5 . . ?
H16P C163 H16R 109.5 . . ?
H16Q C163 H16R 109.5 . . ?
C161 C164 H16S 109.5 . . ?
C161 C164 H16T 109.5 . . ?
H16S C164 H16T 109.5 . . ?
C161 C164 H16U 109.5 . . ?
H16S C164 H16U 109.5 . . ?
H16T C164 H16U 109.5 . . ?
C167 C165 C166 110.2(8) . . ?
C167 C165 C124 110.7(6) . . ?
C166 C165 C124 112.2(7) . . ?
C167 C165 C168 108.0(8) . . ?
C166 C165 C168 108.5(6) . . ?
C124 C165 C168 107.1(7) . . ?
C165 C166 H16A 109.5 . . ?
C165 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
C165 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C165 C167 H16J 109.5 . . ?
C165 C167 H16K 109.5 . . ?
H16J C167 H16K 109.5 . . ?
C165 C167 H16L 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C165 C168 H16M 109.5 . . ?
C165 C168 H16N 109.5 . . ?
H16M C168 H16N 109.5 . . ?
C165 C168 H16O 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
C170 C169 C172 107.3(6) . . ?
C170 C169 C127 112.9(5) . . ?
C172 C169 C127 109.2(5) . . ?
C170 C169 C171 108.9(5) . . ?
C172 C169 C171 109.8(6) . . ?
C127 C169 C171 108.6(5) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
N201 C201 C202 106.1(5) . . ?
N201 C201 C212 125.5(4) . . ?
C202 C201 C212 128.4(5) . . ?
N203 C202 C201 105.3(5) . . ?
N203 C202 H202 127.4 . . ?
C201 C202 H202 127.4 . . ?
N203 C203 C204 108.6(6) . . ?
N203 C203 H20A 110.0 . . ?
C204 C203 H20A 110.0 . . ?
N203 C203 H20B 110.0 . . ?
C204 C203 H20B 110.0 . . ?
H20A C203 H20B 108.3 . . ?
C205 C204 C209 118.6(8) . . ?
C205 C204 C203 120.8(6) . . ?
C209 C204 C203 120.5(7) . . ?
C206 C205 C204 121.6(8) . . ?
C206 C205 H205 119.2 . . ?
C204 C205 H205 119.2 . . ?
C205 C206 C207 119.1(9) . . ?
C205 C206 H206 120.5 . . ?
C207 C206 H206 120.5 . . ?
C206 C207 C208 119.9(10) . . ?
C206 C207 H207 120.1 . . ?
C208 C207 H207 120.1 . . ?
C209 C208 C207 119.1(9) . . ?
C209 C208 H208 120.5 . . ?
C207 C208 H208 120.5 . . ?
C208 C209 C204 121.7(9) . . ?
C208 C209 H209 119.2 . . ?
C204 C209 H209 119.2 . . ?
C212 C211 C230 121.1(5) . . ?
C212 C211 H211 119.5 . . ?
C230 C211 H211 119.5 . . ?
C213 C212 C211 119.7(5) . . ?
C213 C212 C201 121.4(5) . . ?
C211 C212 C201 118.9(5) . . ?
C212 C213 C232 121.4(5) . . ?
C212 C213 H213 119.3 . . ?
C232 C213 H213 119.3 . . ?
C233 C214 C215 122.7(5) . . ?
C233 C214 H214 118.7 . . ?
C215 C214 H214 118.7 . . ?
C214 C215 C216 118.1(5) . . ?
C214 C215 C253 120.4(5) . . ?
C216 C215 C253 121.5(5) . . ?
C215 C216 C235 121.3(5) . . ?
C215 C216 H216 119.4 . . ?
C235 C216 H216 119.4 . . ?
C218 C217 C236 122.4(5) . . ?
C218 C217 H217 118.8 . . ?
C236 C217 H217 118.8 . . ?
C217 C218 C219 118.2(5) . . ?
C217 C218 C257 119.4(5) . . ?
C219 C218 C257 122.4(5) . . ?
C238 C219 C218 122.0(5) . . ?
C238 C219 H219 119.0 . . ?
C218 C219 H219 119.0 . . ?
C221 C220 C239 123.2(5) . . ?
C221 C220 H220 118.4 . . ?
C239 C220 H220 118.4 . . ?
C220 C221 C222 117.0(5) . . ?
C220 C221 C261 120.2(5) . . ?
C222 C221 C261 122.8(6) . . ?
C221 C222 C241 122.8(5) . . ?
C221 C222 H222 118.6 . . ?
C241 C222 H222 118.6 . . ?
C242 C223 C224 122.9(5) . . ?
C242 C223 H223 118.5 . . ?
C224 C223 H223 118.5 . . ?
C225 C224 C223 117.1(5) . . ?
C225 C224 C265 123.8(5) . . ?
C223 C224 C265 119.1(5) . . ?
C224 C225 C244 123.2(5) . . ?
C224 C225 H225 118.4 . . ?
C244 C225 H225 118.4 . . ?
C227 C226 C245 122.2(5) . . ?
C227 C226 H226 118.9 . . ?
C245 C226 H226 118.9 . . ?
C226 C227 C228 118.4(5) . . ?
C226 C227 C269 121.9(5) . . ?
C228 C227 C269 119.7(5) . . ?
C227 C228 C229 122.3(5) . . ?
C227 C228 H228 118.8 . . ?
C229 C228 H228 118.8 . . ?
C228 C229 C246 118.3(5) . . ?
C228 C229 C230 121.9(5) . . ?
C246 C229 C230 119.8(4) . . ?
C211 C230 C231 118.5(5) . . ?
C211 C230 C229 120.9(5) . . ?
C231 C230 C229 120.6(5) . . ?
C232 C231 C230 120.7(5) . . ?
C232 C231 C248 120.4(5) . . ?
C230 C231 C248 118.9(5) . . ?
C231 C232 C213 118.6(5) . . ?
C231 C232 C233 120.5(5) . . ?
C213 C232 C233 120.9(5) . . ?
C214 C233 C234 118.8(5) . . ?
C214 C233 C232 122.3(5) . . ?
C234 C233 C232 118.7(5) . . ?
C235 C234 C233 118.6(5) . . ?
C235 C234 C249 121.0(4) . . ?
C233 C234 C249 120.4(4) . . ?
C216 C235 C234 120.4(5) . . ?
C216 C235 C236 120.6(5) . . ?
C234 C235 C236 119.0(5) . . ?
C237 C236 C217 118.9(5) . . ?
C237 C236 C235 119.0(4) . . ?
C217 C236 C235 122.1(5) . . ?
C236 C237 C238 118.7(4) . . ?
C236 C237 C250 120.5(5) . . ?
C238 C237 C250 120.7(5) . . ?
C219 C238 C237 119.8(5) . . ?
C219 C238 C239 120.3(5) . . ?
C237 C238 C239 119.9(4) . . ?
C220 C239 C240 118.3(5) . . ?
C220 C239 C238 121.8(5) . . ?
C240 C239 C238 119.8(5) . . ?
C241 C240 C239 119.7(5) . . ?
C241 C240 C251 120.6(5) . . ?
C239 C240 C251 119.7(5) . . ?
C222 C241 C240 118.9(5) . . ?
C222 C241 C242 120.9(5) . . ?
C240 C241 C242 120.2(5) . . ?
C223 C242 C243 119.6(5) . . ?
C223 C242 C241 121.8(5) . . ?
C243 C242 C241 118.5(5) . . ?
C244 C243 C242 118.5(5) . . ?
C244 C243 C252 120.8(5) . . ?
C242 C243 C252 120.7(5) . . ?
C243 C244 C225 118.7(5) . . ?
C243 C244 C245 119.5(5) . . ?
C225 C244 C245 121.8(5) . . ?
C226 C245 C246 118.7(5) . . ?
C226 C245 C244 121.6(5) . . ?
C246 C245 C244 119.7(5) . . ?
C245 C246 C229 120.0(5) . . ?
C245 C246 C247 120.0(5) . . ?
C229 C246 C247 119.9(5) . . ?
C252 C247 C248 119.9(4) . . ?
C252 C247 C246 120.2(5) . . ?
C248 C247 C246 119.8(5) . . ?
C249 C248 C247 119.3(5) . . ?
C249 C248 C231 119.9(5) . . ?
C247 C248 C231 120.8(4) . . ?
C250 C249 C248 121.0(5) . . ?
C250 C249 C234 119.1(4) . . ?
C248 C249 C234 119.9(4) . . ?
C249 C250 C251 119.2(4) . . ?
C249 C250 C237 121.1(5) . . ?
C251 C250 C237 119.7(5) . . ?
C252 C251 C250 120.6(4) . . ?
C252 C251 C240 119.3(4) . . ?
C250 C251 C240 120.1(4) . . ?
C251 C252 C247 119.8(5) . . ?
C251 C252 C243 120.4(5) . . ?
C247 C252 C243 119.7(4) . . ?
C256 C253 C255 109.4(5) . . ?
C256 C253 C254 107.9(6) . . ?
C255 C253 C254 108.0(5) . . ?
C256 C253 C215 112.8(5) . . ?
C255 C253 C215 109.8(6) . . ?
C254 C253 C215 108.7(5) . . ?
C253 C254 H25J 109.5 . . ?
C253 C254 H25K 109.5 . . ?
H25J C254 H25K 109.5 . . ?
C253 C254 H25L 109.5 . . ?
H25J C254 H25L 109.5 . . ?
H25K C254 H25L 109.5 . . ?
C253 C255 H25G 109.5 . . ?
C253 C255 H25H 109.5 . . ?
H25G C255 H25H 109.5 . . ?
C253 C255 H25I 109.5 . . ?
H25G C255 H25I 109.5 . . ?
H25H C255 H25I 109.5 . . ?
C253 C256 H25A 109.5 . . ?
C253 C256 H25B 109.5 . . ?
H25A C256 H25B 109.5 . . ?
C253 C256 H25C 109.5 . . ?
H25A C256 H25C 109.5 . . ?
H25B C256 H25C 109.5 . . ?
C259 C257 C260 109.9(5) . . ?
C259 C257 C258 109.8(5) . . ?
C260 C257 C258 105.9(5) . . ?
C259 C257 C218 109.5(5) . . ?
C260 C257 C218 111.2(5) . . ?
C258 C257 C218 110.5(5) . . ?
C257 C258 H25M 109.5 . . ?
C257 C258 H25N 109.5 . . ?
H25M C258 H25N 109.5 . . ?
C257 C258 H25O 109.5 . . ?
H25M C258 H25O 109.5 . . ?
H25N C258 H25O 109.5 . . ?
C257 C259 H25D 109.5 . . ?
C257 C259 H25E 109.5 . . ?
H25D C259 H25E 109.5 . . ?
C257 C259 H25F 109.5 . . ?
H25D C259 H25F 109.5 . . ?
H25E C259 H25F 109.5 . . ?
C257 C260 H26D 109.5 . . ?
C257 C260 H26E 109.5 . . ?
H26D C260 H26E 109.5 . . ?
C257 C260 H26F 109.5 . . ?
H26D C260 H26F 109.5 . . ?
H26E C260 H26F 109.5 . . ?
C264 C261 C221 108.6(5) . . ?
C264 C261 C263 110.9(6) . . ?
C221 C261 C263 109.2(6) . . ?
C264 C261 C262 108.2(6) . . ?
C221 C261 C262 111.8(5) . . ?
C263 C261 C262 108.1(6) . . ?
C261 C262 H26J 109.5 . . ?
C261 C262 H26K 109.5 . . ?
H26J C262 H26K 109.5 . . ?
C261 C262 H26L 109.5 . . ?
H26J C262 H26L 109.5 . . ?
H26K C262 H26L 109.5 . . ?
C261 C263 H26G 109.5 . . ?
C261 C263 H26H 109.5 . . ?
H26G C263 H26H 109.5 . . ?
C261 C263 H26I 109.5 . . ?
H26G C263 H26I 109.5 . . ?
H26H C263 H26I 109.5 . . ?
C261 C264 H26A 109.5 . . ?
C261 C264 H26B 109.5 . . ?
H26A C264 H26B 109.5 . . ?
C261 C264 H26C 109.5 . . ?
H26A C264 H26C 109.5 . . ?
H26B C264 H26C 109.5 . . ?
C268 C265 C224 112.8(6) . . ?
C268 C265 C267 111.3(8) . . ?
C224 C265 C267 109.2(6) . . ?
C268 C265 C266 107.3(7) . . ?
C224 C265 C266 107.1(6) . . ?
C267 C265 C266 109.0(7) . . ?
C265 C266 H26M 109.5 . . ?
C265 C266 H26N 109.5 . . ?
H26M C266 H26N 109.5 . . ?
C265 C266 H26O 109.5 . . ?
H26M C266 H26O 109.5 . . ?
H26N C266 H26O 109.5 . . ?
C265 C267 H26S 109.5 . . ?
C265 C267 H26T 109.5 . . ?
H26S C267 H26T 109.5 . . ?
C265 C267 H26U 109.5 . . ?
H26S C267 H26U 109.5 . . ?
H26T C267 H26U 109.5 . . ?
C265 C268 H26P 109.5 . . ?
C265 C268 H26Q 109.5 . . ?
H26P C268 H26Q 109.5 . . ?
C265 C268 H26R 109.5 . . ?
H26P C268 H26R 109.5 . . ?
H26Q C268 H26R 109.5 . . ?
C272 C269 C271 109.6(6) . . ?
C272 C269 C270 108.4(6) . . ?
C271 C269 C270 107.8(6) . . ?
C272 C269 C227 108.6(5) . . ?
C271 C269 C227 109.5(6) . . ?
C270 C269 C227 112.8(5) . . ?
C269 C270 H27A 109.5 . . ?
C269 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C269 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
C269 C271 H27D 109.5 . . ?
C269 C271 H27E 109.5 . . ?
H27D C271 H27E 109.5 . . ?
C269 C271 H27F 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
C269 C272 H27G 109.5 . . ?
C269 C272 H27H 109.5 . . ?
H27G C272 H27H 109.5 . . ?
C269 C272 H27I 109.5 . . ?
H27G C272 H27I 109.5 . . ?
H27H C272 H27I 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
Cl2 Pd1 N101 N102 99.6(5) . . . . ?
Cl1 Pd1 N101 N102 -74.6(5) . . . . ?
Cl2 Pd1 N101 C101 -84.4(6) . . . . ?
Cl1 Pd1 N101 C101 101.5(6) . . . . ?
C101 N101 N102 N103 -0.8(7) . . . . ?
Pd1 N101 N102 N103 175.9(4) . . . . ?
N101 N102 N103 C102 0.5(7) . . . . ?
N101 N102 N103 C103 -176.1(5) . . . . ?
Cl2 Pd1 N201 N202 -69.5(5) . . . . ?
Cl1 Pd1 N201 N202 104.7(5) . . . . ?
Cl2 Pd1 N201 C201 91.4(6) . . . . ?
Cl1 Pd1 N201 C201 -94.5(6) . . . . ?
C201 N201 N202 N203 0.6(8) . . . . ?
Pd1 N201 N202 N203 165.3(4) . . . . ?
N201 N202 N203 C202 -0.7(8) . . . . ?
N201 N202 N203 C203 -168.5(6) . . . . ?
N102 N101 C101 C102 0.8(7) . . . . ?
Pd1 N101 C101 C102 -175.5(4) . . . . ?
N102 N101 C101 C112 175.3(6) . . . . ?
Pd1 N101 C101 C112 -1.0(10) . . . . ?
N102 N103 C102 C101 0.0(7) . . . . ?
C103 N103 C102 C101 176.1(6) . . . . ?
N101 C101 C102 N103 -0.4(7) . . . . ?
C112 C101 C102 N103 -174.8(6) . . . . ?
N102 N103 C103 C104 117.3(6) . . . . ?
C102 N103 C103 C104 -58.6(9) . . . . ?
N103 C103 C104 C105 -87.1(6) . . . . ?
N103 C103 C104 C109 92.1(7) . . . . ?
C109 C104 C105 C106 0.3(9) . . . . ?
C103 C104 C105 C106 179.5(6) . . . . ?
C104 C105 C106 C107 -1.6(10) . . . . ?
C105 C106 C107 C108 2.3(12) . . . . ?
C106 C107 C108 C109 -1.5(13) . . . . ?
C107 C108 C109 C104 0.1(12) . . . . ?
C105 C104 C109 C108 0.5(10) . . . . ?
C103 C104 C109 C108 -178.7(6) . . . . ?
C130 C111 C112 C113 0.5(10) . . . . ?
C130 C111 C112 C101 -178.6(6) . . . . ?
C102 C101 C112 C111 33.0(10) . . . . ?
N101 C101 C112 C111 -140.3(6) . . . . ?
C102 C101 C112 C113 -146.0(7) . . . . ?
N101 C101 C112 C113 40.7(10) . . . . ?
C111 C112 C113 C132 0.3(9) . . . . ?
C101 C112 C113 C132 179.3(6) . . . . ?
C133 C114 C115 C116 2.9(9) . . . . ?
C133 C114 C115 C153 -175.6(6) . . . . ?
C114 C115 C116 C135 -3.0(9) . . . . ?
C153 C115 C116 C135 175.5(6) . . . . ?
C136 C117 C118 C119 3.1(10) . . . . ?
C136 C117 C118 C157 -176.0(6) . . . . ?
C117 C118 C119 C138 -3.3(11) . . . . ?
C157 C118 C119 C138 175.8(6) . . . . ?
C139 C120 C121 C122 3.6(11) . . . . ?
C139 C120 C121 C161 -173.1(7) . . . . ?
C120 C121 C122 C141 -1.1(11) . . . . ?
C161 C121 C122 C141 175.5(7) . . . . ?
C142 C123 C124 C125 0.4(10) . . . . ?
C142 C123 C124 C165 -179.6(7) . . . . ?
C123 C124 C125 C144 -2.4(10) . . . . ?
C165 C124 C125 C144 177.6(7) . . . . ?
C145 C126 C127 C128 0.3(9) . . . . ?
C145 C126 C127 C169 -176.8(6) . . . . ?
C126 C127 C128 C129 -3.2(10) . . . . ?
C169 C127 C128 C129 174.0(6) . . . . ?
C127 C128 C129 C146 2.8(9) . . . . ?
C127 C128 C129 C130 -172.2(6) . . . . ?
C112 C111 C130 C131 -0.4(9) . . . . ?
C112 C111 C130 C129 177.3(6) . . . . ?
C128 C129 C130 C111 0.8(10) . . . . ?
C146 C129 C130 C111 -174.1(5) . . . . ?
C128 C129 C130 C131 178.5(6) . . . . ?
C146 C129 C130 C131 3.5(9) . . . . ?
C111 C130 C131 C132 -0.4(9) . . . . ?
C129 C130 C131 C132 -178.1(6) . . . . ?
C111 C130 C131 C148 176.9(5) . . . . ?
C129 C130 C131 C148 -0.8(9) . . . . ?
C112 C113 C132 C131 -1.1(9) . . . . ?
C112 C113 C132 C133 179.4(6) . . . . ?
C130 C131 C132 C113 1.1(9) . . . . ?
C148 C131 C132 C113 -176.2(5) . . . . ?
C130 C131 C132 C133 -179.3(5) . . . . ?
C148 C131 C132 C133 3.4(9) . . . . ?
C115 C114 C133 C134 -1.3(9) . . . . ?
C115 C114 C133 C132 177.2(6) . . . . ?
C113 C132 C133 C114 0.9(9) . . . . ?
C131 C132 C133 C114 -178.6(6) . . . . ?
C113 C132 C133 C134 179.4(5) . . . . ?
C131 C132 C133 C134 -0.1(8) . . . . ?
C114 C133 C134 C135 -0.4(8) . . . . ?
C132 C133 C134 C135 -178.9(5) . . . . ?
C114 C133 C134 C149 176.1(6) . . . . ?
C132 C133 C134 C149 -2.4(8) . . . . ?
C115 C116 C135 C134 1.5(10) . . . . ?
C115 C116 C135 C136 -175.0(6) . . . . ?
C149 C134 C135 C116 -176.2(6) . . . . ?
C133 C134 C135 C116 0.3(9) . . . . ?
C149 C134 C135 C136 0.2(9) . . . . ?
C133 C134 C135 C136 176.7(5) . . . . ?
C118 C117 C136 C137 -1.9(10) . . . . ?
C118 C117 C136 C135 174.2(6) . . . . ?
C116 C135 C136 C117 -1.9(9) . . . . ?
C134 C135 C136 C117 -178.3(6) . . . . ?
C116 C135 C136 C137 174.1(6) . . . . ?
C134 C135 C136 C137 -2.3(9) . . . . ?
C117 C136 C137 C138 0.8(9) . . . . ?
C135 C136 C137 C138 -175.3(5) . . . . ?
C117 C136 C137 C150 178.3(5) . . . . ?
C135 C136 C137 C150 2.2(9) . . . . ?
C118 C119 C138 C137 2.2(10) . . . . ?
C118 C119 C138 C139 -175.6(6) . . . . ?
C136 C137 C138 C119 -1.0(9) . . . . ?
C150 C137 C138 C119 -178.5(6) . . . . ?
C136 C137 C138 C139 176.9(6) . . . . ?
C150 C137 C138 C139 -0.6(9) . . . . ?
C121 C120 C139 C140 -2.7(10) . . . . ?
C121 C120 C139 C138 173.8(7) . . . . ?
C119 C138 C139 C140 178.4(6) . . . . ?
C137 C138 C139 C140 0.6(9) . . . . ?
C119 C138 C139 C120 2.0(9) . . . . ?
C137 C138 C139 C120 -175.8(6) . . . . ?
C120 C139 C140 C141 -0.9(9) . . . . ?
C138 C139 C140 C141 -177.4(6) . . . . ?
C120 C139 C140 C151 176.7(5) . . . . ?
C138 C139 C140 C151 0.3(8) . . . . ?
C139 C140 C141 C122 3.2(9) . . . . ?
C151 C140 C141 C122 -174.4(5) . . . . ?
C139 C140 C141 C142 -179.0(5) . . . . ?
C151 C140 C141 C142 3.4(9) . . . . ?
C121 C122 C141 C140 -2.3(10) . . . . ?
C121 C122 C141 C142 179.9(6) . . . . ?
C124 C123 C142 C143 1.8(10) . . . . ?
C124 C123 C142 C141 178.8(6) . . . . ?
C140 C141 C142 C123 -178.9(6) . . . . ?
C122 C141 C142 C123 -1.1(9) . . . . ?
C140 C141 C142 C143 -1.9(9) . . . . ?
C122 C141 C142 C143 175.8(6) . . . . ?
C123 C142 C143 C144 -2.1(9) . . . . ?
C141 C142 C143 C144 -179.1(5) . . . . ?
C123 C142 C143 C152 176.3(6) . . . . ?
C141 C142 C143 C152 -0.8(8) . . . . ?
C124 C125 C144 C143 2.1(9) . . . . ?
C124 C125 C144 C145 -174.4(6) . . . . ?
C142 C143 C144 C125 0.2(9) . . . . ?
C152 C143 C144 C125 -178.2(6) . . . . ?
C142 C143 C144 C145 176.6(5) . . . . ?
C152 C143 C144 C145 -1.7(8) . . . . ?
C127 C126 C145 C146 2.8(9) . . . . ?
C127 C126 C145 C144 178.5(6) . . . . ?
C125 C144 C145 C126 1.1(9) . . . . ?
C143 C144 C145 C126 -175.4(5) . . . . ?
C125 C144 C145 C146 176.8(6) . . . . ?
C143 C144 C145 C146 0.3(8) . . . . ?
C126 C145 C146 C129 -3.2(9) . . . . ?
C144 C145 C146 C129 -178.9(5) . . . . ?
C126 C145 C146 C147 176.5(5) . . . . ?
C144 C145 C146 C147 0.7(8) . . . . ?
C128 C129 C146 C145 0.5(8) . . . . ?
C130 C129 C146 C145 175.6(5) . . . . ?
C128 C129 C146 C147 -179.2(5) . . . . ?
C130 C129 C146 C147 -4.0(8) . . . . ?
C145 C146 C147 C148 -177.7(5) . . . . ?
C129 C146 C147 C148 1.9(8) . . . . ?
C145 C146 C147 C152 -0.3(8) . . . . ?
C129 C146 C147 C152 179.3(5) . . . . ?
C152 C147 C148 C149 3.5(8) . . . . ?
C146 C147 C148 C149 -179.2(5) . . . . ?
C152 C147 C148 C131 -176.6(5) . . . . ?
C146 C147 C148 C131 0.8(8) . . . . ?
C130 C131 C148 C147 -1.4(8) . . . . ?
C132 C131 C148 C147 176.0(5) . . . . ?
C130 C131 C148 C149 178.6(5) . . . . ?
C132 C131 C148 C149 -4.1(8) . . . . ?
C147 C148 C149 C134 -178.5(5) . . . . ?
C131 C148 C149 C134 1.6(8) . . . . ?
C147 C148 C149 C150 -2.3(8) . . . . ?
C131 C148 C149 C150 177.7(5) . . . . ?
C135 C134 C149 C148 178.1(5) . . . . ?
C133 C134 C149 C148 1.7(8) . . . . ?
C135 C134 C149 C150 1.9(8) . . . . ?
C133 C134 C149 C150 -174.5(5) . . . . ?
C148 C149 C150 C151 -0.6(8) . . . . ?
C134 C149 C150 C151 175.7(5) . . . . ?
C148 C149 C150 C137 -178.3(5) . . . . ?
C134 C149 C150 C137 -2.0(8) . . . . ?
C136 C137 C150 C151 -177.7(6) . . . . ?
C138 C137 C150 C151 -0.3(8) . . . . ?
C136 C137 C150 C149 0.0(8) . . . . ?
C138 C137 C150 C149 177.5(5) . . . . ?
C149 C150 C151 C152 2.2(8) . . . . ?
C137 C150 C151 C152 179.9(5) . . . . ?
C149 C150 C151 C140 -176.5(5) . . . . ?
C137 C150 C151 C140 1.2(8) . . . . ?
C141 C140 C151 C150 176.5(5) . . . . ?
C139 C140 C151 C150 -1.2(8) . . . . ?
C141 C140 C151 C152 -2.3(8) . . . . ?
C139 C140 C151 C152 -179.9(5) . . . . ?
C150 C151 C152 C147 -1.0(8) . . . . ?
C140 C151 C152 C147 177.8(5) . . . . ?
C150 C151 C152 C143 -179.2(5) . . . . ?
C140 C151 C152 C143 -0.4(8) . . . . ?
C148 C147 C152 C151 -1.8(8) . . . . ?
C146 C147 C152 C151 -179.2(5) . . . . ?
C148 C147 C152 C143 176.3(5) . . . . ?
C146 C147 C152 C143 -1.1(8) . . . . ?
C144 C143 C152 C151 -179.8(5) . . . . ?
C142 C143 C152 C151 1.9(8) . . . . ?
C144 C143 C152 C147 2.1(8) . . . . ?
C142 C143 C152 C147 -176.2(5) . . . . ?
C114 C115 C153 C156 170.4(7) . . . . ?
C116 C115 C153 C156 -8.0(10) . . . . ?
C114 C115 C153 C154 48.6(9) . . . . ?
C116 C115 C153 C154 -129.8(7) . . . . ?
C114 C115 C153 C155 -69.4(8) . . . . ?
C116 C115 C153 C155 112.1(7) . . . . ?
C119 C118 C157 C158 -119.2(8) . . . . ?
C117 C118 C157 C158 59.8(9) . . . . ?
C119 C118 C157 C159 122.1(8) . . . . ?
C117 C118 C157 C159 -58.9(10) . . . . ?
C119 C118 C157 C160 -0.3(11) . . . . ?
C117 C118 C157 C160 178.7(8) . . . . ?
C120 C121 C161 C163 66.3(11) . . . . ?
C122 C121 C161 C163 -110.3(9) . . . . ?
C120 C121 C161 C162 -171.6(8) . . . . ?
C122 C121 C161 C162 11.8(12) . . . . ?
C120 C121 C161 C164 -55.1(10) . . . . ?
C122 C121 C161 C164 128.3(8) . . . . ?
C123 C124 C165 C167 132.4(9) . . . . ?
C125 C124 C165 C167 -47.6(11) . . . . ?
C123 C124 C165 C166 8.8(12) . . . . ?
C125 C124 C165 C166 -171.1(7) . . . . ?
C123 C124 C165 C168 -110.1(8) . . . . ?
C125 C124 C165 C168 70.0(9) . . . . ?
C126 C127 C169 C170 -0.8(9) . . . . ?
C128 C127 C169 C170 -177.8(6) . . . . ?
C126 C127 C169 C172 -120.1(7) . . . . ?
C128 C127 C169 C172 62.9(7) . . . . ?
C126 C127 C169 C171 120.1(7) . . . . ?
C128 C127 C169 C171 -56.9(8) . . . . ?
N202 N201 C201 C202 -0.3(8) . . . . ?
Pd1 N201 C201 C202 -161.9(5) . . . . ?
N202 N201 C201 C212 178.4(6) . . . . ?
Pd1 N201 C201 C212 16.8(11) . . . . ?
N202 N203 C202 C201 0.5(8) . . . . ?
C203 N203 C202 C201 166.4(7) . . . . ?
N201 C201 C202 N203 -0.1(8) . . . . ?
C212 C201 C202 N203 -178.8(6) . . . . ?
N202 N203 C203 C204 92.5(7) . . . . ?
C202 N203 C203 C204 -72.8(8) . . . . ?
N203 C203 C204 C205 -56.9(8) . . . . ?
N203 C203 C204 C209 120.3(6) . . . . ?
C209 C204 C205 C206 -0.8(10) . . . . ?
C203 C204 C205 C206 176.4(6) . . . . ?
C204 C205 C206 C207 -1.2(11) . . . . ?
C205 C206 C207 C208 1.7(12) . . . . ?
C206 C207 C208 C209 -0.2(13) . . . . ?
C207 C208 C209 C204 -1.8(13) . . . . ?
C205 C204 C209 C208 2.3(11) . . . . ?
C203 C204 C209 C208 -174.9(7) . . . . ?
C230 C211 C212 C213 -1.4(9) . . . . ?
C230 C211 C212 C201 178.4(6) . . . . ?
N201 C201 C212 C213 21.6(10) . . . . ?
C202 C201 C212 C213 -160.0(7) . . . . ?
N201 C201 C212 C211 -158.1(6) . . . . ?
C202 C201 C212 C211 20.3(11) . . . . ?
C211 C212 C213 C232 0.4(9) . . . . ?
C201 C212 C213 C232 -179.3(6) . . . . ?
C233 C214 C215 C216 4.2(9) . . . . ?
C233 C214 C215 C253 -176.3(6) . . . . ?
C214 C215 C216 C235 -3.1(9) . . . . ?
C253 C215 C216 C235 177.5(6) . . . . ?
C236 C217 C218 C219 3.2(9) . . . . ?
C236 C217 C218 C257 -176.6(5) . . . . ?
C217 C218 C219 C238 -3.4(8) . . . . ?
C257 C218 C219 C238 176.3(5) . . . . ?
C239 C220 C221 C222 1.0(10) . . . . ?
C239 C220 C221 C261 -177.0(6) . . . . ?
C220 C221 C222 C241 -1.5(10) . . . . ?
C261 C221 C222 C241 176.5(6) . . . . ?
C242 C223 C224 C225 0.6(10) . . . . ?
C242 C223 C224 C265 -178.2(6) . . . . ?
C223 C224 C225 C244 0.6(10) . . . . ?
C265 C224 C225 C244 179.4(6) . . . . ?
C245 C226 C227 C228 0.3(10) . . . . ?
C245 C226 C227 C269 -177.9(6) . . . . ?
C226 C227 C228 C229 1.2(10) . . . . ?
C269 C227 C228 C229 179.4(6) . . . . ?
C227 C228 C229 C246 -2.9(9) . . . . ?
C227 C228 C229 C230 180.0(6) . . . . ?
C212 C211 C230 C231 0.9(9) . . . . ?
C212 C211 C230 C229 179.7(6) . . . . ?
C228 C229 C230 C211 -7.2(9) . . . . ?
C246 C229 C230 C211 175.7(6) . . . . ?
C228 C229 C230 C231 171.6(6) . . . . ?
C246 C229 C230 C231 -5.5(9) . . . . ?
C211 C230 C231 C232 0.5(9) . . . . ?
C229 C230 C231 C232 -178.3(5) . . . . ?
C211 C230 C231 C248 -177.8(5) . . . . ?
C229 C230 C231 C248 3.4(8) . . . . ?
C230 C231 C232 C213 -1.5(9) . . . . ?
C248 C231 C232 C213 176.8(5) . . . . ?
C230 C231 C232 C233 176.2(5) . . . . ?
C248 C231 C232 C233 -5.5(9) . . . . ?
C212 C213 C232 C231 1.0(9) . . . . ?
C212 C213 C232 C233 -176.6(6) . . . . ?
C215 C214 C233 C234 -2.4(9) . . . . ?
C215 C214 C233 C232 173.4(6) . . . . ?
C231 C232 C233 C214 -172.5(5) . . . . ?
C213 C232 C233 C214 5.1(9) . . . . ?
C231 C232 C233 C234 3.3(9) . . . . ?
C213 C232 C233 C234 -179.1(6) . . . . ?
C214 C233 C234 C235 -0.5(8) . . . . ?
C232 C233 C234 C235 -176.5(5) . . . . ?
C214 C233 C234 C249 177.3(5) . . . . ?
C232 C233 C234 C249 1.3(8) . . . . ?
C215 C216 C235 C234 0.3(9) . . . . ?
C215 C216 C235 C236 179.6(6) . . . . ?
C233 C234 C235 C216 1.5(8) . . . . ?
C249 C234 C235 C216 -176.2(5) . . . . ?
C233 C234 C235 C236 -177.8(5) . . . . ?
C249 C234 C235 C236 4.4(8) . . . . ?
C218 C217 C236 C237 0.1(9) . . . . ?
C218 C217 C236 C235 178.2(5) . . . . ?
C216 C235 C236 C237 179.9(5) . . . . ?
C234 C235 C236 C237 -0.8(8) . . . . ?
C216 C235 C236 C217 1.7(9) . . . . ?
C234 C235 C236 C217 -178.9(5) . . . . ?
C217 C236 C237 C238 -3.2(8) . . . . ?
C235 C236 C237 C238 178.7(5) . . . . ?
C217 C236 C237 C250 175.0(5) . . . . ?
C235 C236 C237 C250 -3.2(8) . . . . ?
C218 C219 C238 C237 0.4(8) . . . . ?
C218 C219 C238 C239 -176.7(5) . . . . ?
C236 C237 C238 C219 3.0(8) . . . . ?
C250 C237 C238 C219 -175.2(5) . . . . ?
C236 C237 C238 C239 -180.0(5) . . . . ?
C250 C237 C238 C239 1.9(8) . . . . ?
C221 C220 C239 C240 -0.1(9) . . . . ?
C221 C220 C239 C238 176.2(6) . . . . ?
C219 C238 C239 C220 -3.7(8) . . . . ?
C237 C238 C239 C220 179.3(5) . . . . ?
C219 C238 C239 C240 172.6(5) . . . . ?
C237 C238 C239 C240 -4.5(8) . . . . ?
C220 C239 C240 C241 -0.5(8) . . . . ?
C238 C239 C240 C241 -176.9(5) . . . . ?
C220 C239 C240 C251 179.7(5) . . . . ?
C238 C239 C240 C251 3.3(8) . . . . ?
C221 C222 C241 C240 0.9(9) . . . . ?
C221 C222 C241 C242 -177.7(6) . . . . ?
C239 C240 C241 C222 0.0(8) . . . . ?
C251 C240 C241 C222 179.9(5) . . . . ?
C239 C240 C241 C242 178.7(5) . . . . ?
C251 C240 C241 C242 -1.5(8) . . . . ?
C224 C223 C242 C243 -0.4(10) . . . . ?
C224 C223 C242 C241 175.7(6) . . . . ?
C222 C241 C242 C223 2.0(9) . . . . ?
C240 C241 C242 C223 -176.6(6) . . . . ?
C222 C241 C242 C243 178.1(6) . . . . ?
C240 C241 C242 C243 -0.5(8) . . . . ?
C223 C242 C243 C244 -1.1(9) . . . . ?
C241 C242 C243 C244 -177.3(5) . . . . ?
C223 C242 C243 C252 -179.8(5) . . . . ?
C241 C242 C243 C252 4.0(8) . . . . ?
C242 C243 C244 C225 2.2(9) . . . . ?
C252 C243 C244 C225 -179.1(5) . . . . ?
C242 C243 C244 C245 -178.3(5) . . . . ?
C252 C243 C244 C245 0.4(9) . . . . ?
C224 C225 C244 C243 -2.0(10) . . . . ?
C224 C225 C244 C245 178.5(6) . . . . ?
C227 C226 C245 C246 0.0(10) . . . . ?
C227 C226 C245 C244 178.9(6) . . . . ?
C243 C244 C245 C226 -176.4(6) . . . . ?
C225 C244 C245 C226 3.1(9) . . . . ?
C243 C244 C245 C246 2.5(9) . . . . ?
C225 C244 C245 C246 -178.1(6) . . . . ?
C226 C245 C246 C229 -1.8(9) . . . . ?
C244 C245 C246 C229 179.3(5) . . . . ?
C226 C245 C246 C247 174.6(6) . . . . ?
C244 C245 C246 C247 -4.3(9) . . . . ?
C228 C229 C246 C245 3.2(9) . . . . ?
C230 C229 C246 C245 -179.6(5) . . . . ?
C228 C229 C246 C247 -173.2(6) . . . . ?
C230 C229 C246 C247 4.0(8) . . . . ?
C245 C246 C247 C252 3.4(8) . . . . ?
C229 C246 C247 C252 179.8(5) . . . . ?
C245 C246 C247 C248 -176.9(5) . . . . ?
C229 C246 C247 C248 -0.5(8) . . . . ?
C252 C247 C248 C249 -3.2(8) . . . . ?
C246 C247 C248 C249 177.1(5) . . . . ?
C252 C247 C248 C231 178.2(5) . . . . ?
C246 C247 C248 C231 -1.5(8) . . . . ?
C232 C231 C248 C249 3.1(8) . . . . ?
C230 C231 C248 C249 -178.6(5) . . . . ?
C232 C231 C248 C247 -178.2(5) . . . . ?
C230 C231 C248 C247 0.1(8) . . . . ?
C247 C248 C249 C250 0.9(8) . . . . ?
C231 C248 C249 C250 179.6(5) . . . . ?
C247 C248 C249 C234 -177.2(5) . . . . ?
C231 C248 C249 C234 1.5(8) . . . . ?
C235 C234 C249 C250 -4.1(8) . . . . ?
C233 C234 C249 C250 178.2(5) . . . . ?
C235 C234 C249 C248 174.0(5) . . . . ?
C233 C234 C249 C248 -3.7(8) . . . . ?
C248 C249 C250 C251 1.8(8) . . . . ?
C234 C249 C250 C251 179.8(5) . . . . ?
C248 C249 C250 C237 -178.1(5) . . . . ?
C234 C249 C250 C237 0.0(8) . . . . ?
C236 C237 C250 C249 3.7(8) . . . . ?
C238 C237 C250 C249 -178.3(5) . . . . ?
C236 C237 C250 C251 -176.2(5) . . . . ?
C238 C237 C250 C251 1.9(8) . . . . ?
C249 C250 C251 C252 -2.2(8) . . . . ?
C237 C250 C251 C252 177.6(5) . . . . ?
C249 C250 C251 C240 177.1(5) . . . . ?
C237 C250 C251 C240 -3.1(8) . . . . ?
C241 C240 C251 C252 -0.1(8) . . . . ?
C239 C240 C251 C252 179.8(5) . . . . ?
C241 C240 C251 C250 -179.4(5) . . . . ?
C239 C240 C251 C250 0.5(8) . . . . ?
C250 C251 C252 C247 0.0(8) . . . . ?
C240 C251 C252 C247 -179.3(5) . . . . ?
C250 C251 C252 C243 -177.1(5) . . . . ?
C240 C251 C252 C243 3.6(8) . . . . ?
C248 C247 C252 C251 2.7(8) . . . . ?
C246 C247 C252 C251 -177.5(5) . . . . ?
C248 C247 C252 C243 179.8(5) . . . . ?
C246 C247 C252 C243 -0.5(8) . . . . ?
C244 C243 C252 C251 175.7(5) . . . . ?
C242 C243 C252 C251 -5.6(8) . . . . ?
C244 C243 C252 C247 -1.4(8) . . . . ?
C242 C243 C252 C247 177.3(5) . . . . ?
C214 C215 C253 C256 173.0(6) . . . . ?
C216 C215 C253 C256 -7.5(9) . . . . ?
C214 C215 C253 C255 -64.6(8) . . . . ?
C216 C215 C253 C255 114.8(7) . . . . ?
C214 C215 C253 C254 53.4(8) . . . . ?
C216 C215 C253 C254 -127.2(6) . . . . ?
C217 C218 C257 C259 -79.0(7) . . . . ?
C219 C218 C257 C259 101.3(7) . . . . ?
C217 C218 C257 C260 159.4(6) . . . . ?
C219 C218 C257 C260 -20.3(8) . . . . ?
C217 C218 C257 C258 42.1(7) . . . . ?
C219 C218 C257 C258 -137.6(6) . . . . ?
C220 C221 C261 C264 -64.5(8) . . . . ?
C222 C221 C261 C264 117.7(7) . . . . ?
C220 C221 C261 C263 56.6(8) . . . . ?
C222 C221 C261 C263 -121.2(7) . . . . ?
C220 C221 C261 C262 176.3(6) . . . . ?
C222 C221 C261 C262 -1.6(9) . . . . ?
C225 C224 C265 C268 -1.1(12) . . . . ?
C223 C224 C265 C268 177.8(8) . . . . ?
C225 C224 C265 C267 123.2(8) . . . . ?
C223 C224 C265 C267 -58.0(9) . . . . ?
C225 C224 C265 C266 -118.9(8) . . . . ?
C223 C224 C265 C266 59.9(8) . . . . ?
C226 C227 C269 C272 -120.3(7) . . . . ?
C228 C227 C269 C272 61.6(9) . . . . ?
C226 C227 C269 C271 120.1(7) . . . . ?
C228 C227 C269 C271 -58.1(8) . . . . ?
C226 C227 C269 C270 -0.1(10) . . . . ?
C228 C227 C269 C270 -178.2(6) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1502529'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_block_code                jrw-319
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
Dibromo(1,3-diisopropylbenzimidazol-2-ylidene){1-benzyl-4-(5,8,11,14,17-penta-tert-butylhexa-peri-hexabenzocoronenyl)-1H-1,2,3-triazole}palladium(II)
_chemical_name_common            '[PdBr2(iPr2-bimy){Bn-tzl-HBC(tBu5)}]'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C84 H83 Br2 N5 Pd1)'
_chemical_formula_sum            'C168 H166 Br4 N10 Pd2'
_chemical_formula_weight         2857.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6518(2)
_cell_length_b                   16.6609(2)
_cell_length_c                   33.4649(4)
_cell_angle_alpha                97.6040(10)
_cell_angle_beta                 92.4960(10)
_cell_angle_gamma                92.4870(10)
_cell_volume                     8079.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    36633
_cell_measurement_theta_min      3.9080
_cell_measurement_theta_max      74.2510

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.4451
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.33
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_crystal_preparation       
;
The crystals were grown from a layered diffusion of methanol
into a dichloromethane solution of the compound at room temperature.
Crystals were visible after 2-3 days.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;

_exptl_special_details           
; 
Large regions of disordered solvent were present in the structure and were
handled using PLATON SQUEEZE. See _platon_squeeze_void
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90409
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         74.20
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.065
_reflns_number_total             32171
_reflns_number_gt                26439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2016)'
_computing_publication_material  'enCIFer (CCDC, 2014)'

_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.
 
A benzyl fragment (C203-C209) is disordered and was modelled over two sites 
with the major (C203-C209) and minor (C403-409) components refining to 
occupancies of 0.7 and 0.3, respectively. Several atoms of the minor component 
refined  with non-positive definite thermal parameters and had their ADPs 
restrained with the use of the ISOR command.
The minor component had a short H406-H25G contact of 1.695Å with a tBu 
of an adjacent molecule. As there is clearly disorder in this region of the 
structure, the hydrogen atoms of carbon C255 of the adjacent molecule were 
treated as rotationally disordered. After refinement, the next closest 
contact between a benzyl hydrogen and (H406-H45I) is now 2.004Å.

Several tert-butyl groups were disordered over two 
sites and refined with occupancies of 0.5 each. ISOR, EADP and SADI 
restraints were employed to ensure the geometrical parameters remained 
sensible., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0558P)²+7.3757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32171
_refine_ls_number_parameters     1926
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.492 -0.008 1636 386 22(CH3OH)
2 0.339 0.151 0.819 28 6 ' '
3 0.661 0.849 0.181 28 6 ' '
_platon_squeeze_details          
;
SQUEEZE identifies one void region per unit cell.
The contents of the void (total: 398 electrons, 1692 Å3) were treated as 
a diffuse contribution to the overall scattering which could not be 
effectively modelled. The electron count and volume are consistent with 
22 methanol molecules, having with an electron count of 396 and volume of 
ca 1540 Å3 per void.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.397838(14) 0.204515(11) 0.078371(6) 0.03004(6) Uani 1 1 d . . .
Pd2 Pd 0.307236(16) -0.244720(13) 0.120166(7) 0.04024(6) Uani 1 1 d . C .
Br1 Br 0.54254(2) 0.143121(18) 0.089136(11) 0.04462(8) Uani 1 1 d . . .
Br2 Br 0.25972(2) 0.27435(2) 0.065244(12) 0.04948(9) Uani 1 1 d . . .
Br3 Br 0.15526(3) -0.19522(2) 0.108324(12) 0.05064(9) Uani 1 1 d . . .
Br4 Br 0.45021(3) -0.30405(3) 0.136184(17) 0.06781(13) Uani 1 1 d . . .
N1 N 0.25988(15) -0.01830(14) 0.04337(6) 0.0306(5) Uani 1 1 d . . .
N2 N 0.32575(16) 0.03743(14) 0.03960(6) 0.0313(5) Uani 1 1 d . . .
N3 N 0.32213(15) 0.09260(13) 0.07166(6) 0.0291(5) Uani 1 1 d . . .
N4 N 0.51420(18) 0.34397(14) 0.05965(7) 0.0371(5) Uani 1 1 d . . .
N5 N 0.47397(17) 0.36065(14) 0.12224(7) 0.0342(5) Uani 1 1 d . . .
N6 N 0.4902(2) -0.08716(14) 0.07849(8) 0.0438(6) Uani 1 1 d . . .
N7 N 0.42344(19) -0.14427(14) 0.07148(8) 0.0397(6) Uani 1 1 d . C .
N8 N 0.38346(18) -0.14411(15) 0.10620(8) 0.0403(6) Uani 1 1 d . . .
N9 N 0.2229(2) -0.40990(17) 0.11552(10) 0.0504(7) Uani 1 1 d . C .
N10 N 0.2253(2) -0.34308(17) 0.17602(9) 0.0505(7) Uani 1 1 d . C .
C21 C 0.4660(2) 0.30997(17) 0.08688(9) 0.0350(6) Uani 1 1 d . . .
C22 C 0.5546(2) 0.41811(17) 0.07760(9) 0.0371(6) Uani 1 1 d . . .
C23 C 0.6097(2) 0.47611(19) 0.06263(10) 0.0447(7) Uani 1 1 d . . .
H23 H 0.6262 0.4697 0.0353 0.054 Uiso 1 1 calc R . .
C24 C 0.6393(2) 0.5441(2) 0.08955(11) 0.0483(8) Uani 1 1 d . . .
H24 H 0.6778 0.5847 0.0805 0.058 Uiso 1 1 calc R . .
C25 C 0.6140(2) 0.55381(19) 0.12922(11) 0.0455(7) Uani 1 1 d . . .
H25 H 0.6355 0.6011 0.1467 0.055 Uiso 1 1 calc R . .
C26 C 0.5586(2) 0.49694(18) 0.14425(10) 0.0406(7) Uani 1 1 d . . .
H26 H 0.5413 0.5043 0.1715 0.049 Uiso 1 1 calc R . .
C27 C 0.52911(19) 0.42788(16) 0.11757(9) 0.0341(6) Uani 1 1 d . . .
C28 C 0.5250(3) 0.30541(19) 0.01778(9) 0.0458(8) Uani 1 1 d . . .
H28 H 0.4919 0.2510 0.0147 0.055 Uiso 1 1 calc R . .
C29 C 0.6250(3) 0.2913(2) 0.01039(11) 0.0574(10) Uani 1 1 d . . .
H29A H 0.6600 0.3435 0.0139 0.086 Uiso 1 1 calc R . .
H29B H 0.6304 0.2641 -0.0172 0.086 Uiso 1 1 calc R . .
H29C H 0.6492 0.2572 0.0297 0.086 Uiso 1 1 calc R . .
C30 C 0.4791(3) 0.3541(2) -0.01236(10) 0.0554(9) Uani 1 1 d . . .
H30A H 0.4132 0.3543 -0.0084 0.083 Uiso 1 1 calc R . .
H30B H 0.4895 0.3294 -0.0399 0.083 Uiso 1 1 calc R . .
H30C H 0.5051 0.4100 -0.0081 0.083 Uiso 1 1 calc R . .
C31 C 0.4310(2) 0.34202(18) 0.15966(9) 0.0364(6) Uani 1 1 d . . .
H31 H 0.3993 0.2871 0.1535 0.044 Uiso 1 1 calc R . .
C32 C 0.5042(2) 0.3378(2) 0.19265(10) 0.0435(7) Uani 1 1 d . . .
H32A H 0.5470 0.2966 0.1834 0.065 Uiso 1 1 calc R . .
H32B H 0.4756 0.3236 0.2169 0.065 Uiso 1 1 calc R . .
H32C H 0.5373 0.3907 0.1990 0.065 Uiso 1 1 calc R . .
C33 C 0.3589(2) 0.4025(3) 0.17171(12) 0.0573(10) Uani 1 1 d . . .
H33A H 0.3877 0.4572 0.1771 0.086 Uiso 1 1 calc R . .
H33B H 0.3303 0.3888 0.1960 0.086 Uiso 1 1 calc R . .
H33C H 0.3121 0.4003 0.1497 0.086 Uiso 1 1 calc R . .
C41 C 0.2469(2) -0.3393(2) 0.13772(11) 0.0453(8) Uani 1 1 d . . .
C42 C 0.1826(2) -0.4612(2) 0.14058(13) 0.0537(9) Uani 1 1 d . . .
C43 C 0.1448(3) -0.5402(2) 0.13263(16) 0.0663(11) Uani 1 1 d . C .
H43 H 0.1432 -0.5701 0.1064 0.080 Uiso 1 1 calc R . .
C44 C 0.1094(3) -0.5734(3) 0.16546(17) 0.0709(13) Uani 1 1 d . . .
H44 H 0.0812 -0.6265 0.1612 0.085 Uiso 1 1 calc R C .
C45 C 0.1145(3) -0.5306(3) 0.20402(16) 0.0697(12) Uani 1 1 d . C .
H45 H 0.0913 -0.5554 0.2257 0.084 Uiso 1 1 calc R . .
C46 C 0.1520(3) -0.4537(3) 0.21138(15) 0.0666(11) Uani 1 1 d . . .
H46 H 0.1555 -0.4245 0.2378 0.080 Uiso 1 1 calc R C .
C47 C 0.1854(2) -0.4192(2) 0.17886(12) 0.0510(8) Uani 1 1 d . C .
C48 C 0.2460(4) -0.4272(3) 0.07291(14) 0.0752(13) Uani 1 1 d . . .
H48 H 0.2760 -0.3759 0.0663 0.090 Uiso 1 1 calc R C .
C49 C 0.1644(5) -0.4428(5) 0.0457(2) 0.124(2) Uani 1 1 d . C .
H49A H 0.1382 -0.4974 0.0471 0.187 Uiso 1 1 calc R . .
H49B H 0.1812 -0.4387 0.0180 0.187 Uiso 1 1 calc R . .
H49C H 0.1193 -0.4028 0.0537 0.187 Uiso 1 1 calc R . .
C50 C 0.3183(4) -0.4901(3) 0.06763(17) 0.0847(16) Uani 1 1 d . C .
H50A H 0.3712 -0.4726 0.0862 0.127 Uiso 1 1 calc R . .
H50B H 0.3377 -0.4958 0.0398 0.127 Uiso 1 1 calc R . .
H50C H 0.2927 -0.5423 0.0735 0.127 Uiso 1 1 calc R . .
C51 C 0.2420(3) -0.2743(3) 0.20861(13) 0.0692(12) Uani 1 1 d . . .
H51 H 0.2704 -0.2289 0.1958 0.083 Uiso 1 1 calc R C .
C52 C 0.1522(4) -0.2444(3) 0.22474(16) 0.0894(17) Uani 1 1 d . C .
H52A H 0.1122 -0.2322 0.2023 0.134 Uiso 1 1 calc R . .
H52B H 0.1644 -0.1952 0.2441 0.134 Uiso 1 1 calc R . .
H52C H 0.1222 -0.2864 0.2382 0.134 Uiso 1 1 calc R . .
C53 C 0.3114(4) -0.2934(4) 0.24030(16) 0.0933(17) Uani 1 1 d . C .
H53A H 0.2866 -0.3375 0.2539 0.140 Uiso 1 1 calc R . .
H53B H 0.3249 -0.2451 0.2601 0.140 Uiso 1 1 calc R . .
H53C H 0.3677 -0.3098 0.2274 0.140 Uiso 1 1 calc R . .
C101 C 0.25470(16) 0.07165(15) 0.09537(7) 0.0261(5) Uani 1 1 d . . .
C102 C 0.21388(18) -0.00017(16) 0.07720(8) 0.0297(5) Uani 1 1 d . . .
H102 H 0.1644 -0.0304 0.0863 0.036 Uiso 1 1 calc R . .
C103 C 0.2465(2) -0.09155(18) 0.01317(9) 0.0391(7) Uani 1 1 d . . .
H10A H 0.2650 -0.1394 0.0257 0.047 Uiso 1 1 calc R . .
H10B H 0.2863 -0.0860 -0.0095 0.047 Uiso 1 1 calc R . .
C104 C 0.1481(2) -0.10527(19) -0.00293(9) 0.0393(7) Uani 1 1 d . . .
C105 C 0.0965(3) -0.1729(2) 0.00388(12) 0.0593(10) Uani 1 1 d . . .
H105 H 0.1227 -0.2111 0.0191 0.071 Uiso 1 1 calc R . .
C106 C 0.0057(3) -0.1856(3) -0.01141(14) 0.0712(12) Uani 1 1 d . . .
H106 H -0.0293 -0.2321 -0.0062 0.085 Uiso 1 1 calc R . .
C107 C -0.0327(2) -0.1324(3) -0.03356(11) 0.0628(12) Uani 1 1 d . . .
H107 H -0.0941 -0.1415 -0.0440 0.075 Uiso 1 1 calc R . .
C108 C 0.0173(2) -0.0664(3) -0.04066(10) 0.0607(11) Uani 1 1 d . . .
H108 H -0.0095 -0.0291 -0.0563 0.073 Uiso 1 1 calc R . .
C109 C 0.1076(2) -0.0516(2) -0.02556(10) 0.0479(8) Uani 1 1 d . . .
H109 H 0.1414 -0.0045 -0.0309 0.058 Uiso 1 1 calc R . .
C111 C 0.15227(18) 0.14936(17) 0.14226(8) 0.0300(5) Uani 1 1 d . . .
H111 H 0.1049 0.1406 0.1216 0.036 Uiso 1 1 calc R . .
C112 C 0.23743(18) 0.11911(16) 0.13475(7) 0.0280(5) Uani 1 1 d . . .
C113 C 0.30690(17) 0.13166(15) 0.16463(8) 0.0267(5) Uani 1 1 d . . .
H113 H 0.3656 0.1123 0.1590 0.032 Uiso 1 1 calc R . .
C114 C 0.45246(17) 0.15570(15) 0.22776(7) 0.0269(5) Uani 1 1 d . . .
H114 H 0.4627 0.1254 0.2024 0.032 Uiso 1 1 calc R . .
C115 C 0.52443(17) 0.17007(16) 0.25639(8) 0.0270(5) Uani 1 1 d . . .
C116 C 0.50609(17) 0.21100(16) 0.29402(8) 0.0278(5) Uani 1 1 d . . .
H116 H 0.5541 0.2201 0.3143 0.033 Uiso 1 1 calc R . .
C117 C 0.47298(19) 0.29837(18) 0.37301(8) 0.0350(6) Uani 1 1 d . . .
H117 H 0.5294 0.2734 0.3687 0.042 Uiso 1 1 calc R . .
C118 C 0.4622(2) 0.3467(2) 0.40947(9) 0.0392(7) Uani 1 1 d . . .
C119 C 0.3776(2) 0.3815(2) 0.41506(9) 0.0406(7) Uani 1 1 d . . .
H119 H 0.3684 0.4140 0.4399 0.049 Uiso 1 1 calc R . .
C120 C 0.2118(2) 0.4722(2) 0.42406(10) 0.0482(8) Uani 1 1 d . A .
H120 H 0.2603 0.4824 0.4442 0.058 Uiso 1 1 calc R . .
C121 C 0.1342(2) 0.5168(2) 0.42858(10) 0.0511(9) Uani 1 1 d D . .
C122 C 0.0631(2) 0.4991(2) 0.40000(10) 0.0457(8) Uani 1 1 d . A .
H122 H 0.0085 0.5276 0.4034 0.055 Uiso 1 1 calc R . .
C123 C -0.0899(2) 0.46263(18) 0.34042(9) 0.0373(6) Uani 1 1 d . A .
H123 H -0.0986 0.4960 0.3651 0.045 Uiso 1 1 calc R . .
C124 C -0.1605(2) 0.45266(18) 0.31087(9) 0.0360(6) Uani 1 1 d D . .
C125 C -0.14669(19) 0.40282(17) 0.27519(8) 0.0323(6) Uani 1 1 d . A .
H125 H -0.1941 0.3955 0.2546 0.039 Uiso 1 1 calc R . .
C126 C -0.11737(17) 0.30554(16) 0.19852(8) 0.0286(5) Uani 1 1 d . A .
H126 H -0.1733 0.3314 0.2028 0.034 Uiso 1 1 calc R . .
C127 C -0.10464(18) 0.26246(17) 0.16103(8) 0.0299(5) Uani 1 1 d . . .
C128 C -0.02207(18) 0.22384(16) 0.15588(8) 0.0295(5) Uani 1 1 d . . .
H128 H -0.0124 0.1930 0.1306 0.035 Uiso 1 1 calc R . .
C129 C 0.04640(17) 0.22891(15) 0.18645(8) 0.0264(5) Uani 1 1 d . . .
C130 C 0.13492(17) 0.19251(16) 0.17960(8) 0.0275(5) Uani 1 1 d . . .
C131 C 0.20509(17) 0.20408(15) 0.21049(7) 0.0254(5) Uani 1 1 d . . .
C132 C 0.29201(17) 0.17242(15) 0.20293(7) 0.0249(5) Uani 1 1 d . . .
C133 C 0.36532(17) 0.18403(15) 0.23475(7) 0.0247(5) Uani 1 1 d . . .
C134 C 0.34818(17) 0.22690(15) 0.27283(7) 0.0246(5) Uani 1 1 d . A .
C135 C 0.42009(17) 0.23918(15) 0.30306(7) 0.0267(5) Uani 1 1 d . . .
C136 C 0.40392(18) 0.28518(16) 0.34246(8) 0.0301(5) Uani 1 1 d . . .
C137 C 0.31858(18) 0.32028(16) 0.34867(8) 0.0298(5) Uani 1 1 d . . .
C138 C 0.30668(19) 0.37033(18) 0.38570(8) 0.0350(6) Uani 1 1 d . A .
C139 C 0.2212(2) 0.41291(19) 0.39095(9) 0.0373(6) Uani 1 1 d . . .
C140 C 0.15006(19) 0.39798(17) 0.36081(8) 0.0316(6) Uani 1 1 d . A .
C141 C 0.06844(19) 0.44051(18) 0.36609(8) 0.0352(6) Uani 1 1 d . . .
C142 C -0.00656(19) 0.42547(17) 0.33527(8) 0.0325(6) Uani 1 1 d . A .
C143 C 0.00585(18) 0.37333(16) 0.29913(8) 0.0289(5) Uani 1 1 d . . .
C144 C -0.06531(17) 0.36290(16) 0.26852(8) 0.0279(5) Uani 1 1 d . A .
C145 C -0.05109(17) 0.31254(15) 0.23031(8) 0.0269(5) Uani 1 1 d . . .
C146 C 0.03242(17) 0.27451(15) 0.22455(7) 0.0256(5) Uani 1 1 d . A .
C147 C 0.10419(17) 0.28484(15) 0.25603(7) 0.0254(5) Uani 1 1 d . . .
C148 C 0.18938(17) 0.24933(15) 0.24928(7) 0.0244(5) Uani 1 1 d . A .
C149 C 0.26028(17) 0.26082(14) 0.28000(7) 0.0252(5) Uani 1 1 d . . .
C150 C 0.24589(17) 0.30788(16) 0.31750(8) 0.0276(5) Uani 1 1 d . A .
C151 C 0.16130(18) 0.34498(16) 0.32381(8) 0.0282(5) Uani 1 1 d . . .
C152 C 0.09093(17) 0.33355(15) 0.29311(8) 0.0264(5) Uani 1 1 d . A .
C153 C 0.62349(18) 0.14957(17) 0.24722(8) 0.0309(6) Uani 1 1 d . . .
C154 C 0.6285(2) 0.1014(2) 0.20496(9) 0.0452(8) Uani 1 1 d . . .
H15A H 0.6923 0.0899 0.1998 0.068 Uiso 1 1 calc R . .
H15B H 0.6045 0.1334 0.1846 0.068 Uiso 1 1 calc R . .
H15C H 0.5920 0.0503 0.2034 0.068 Uiso 1 1 calc R . .
C155 C 0.68130(19) 0.2289(2) 0.24897(9) 0.0389(6) Uani 1 1 d . . .
H15D H 0.6807 0.2593 0.2761 0.058 Uiso 1 1 calc R . .
H15E H 0.6558 0.2614 0.2292 0.058 Uiso 1 1 calc R . .
H15F H 0.7443 0.2167 0.2427 0.058 Uiso 1 1 calc R . .
C156 C 0.66418(19) 0.09975(18) 0.27824(8) 0.0340(6) Uani 1 1 d . . .
H15G H 0.6605 0.1293 0.3054 0.051 Uiso 1 1 calc R . .
H15H H 0.7283 0.0905 0.2728 0.051 Uiso 1 1 calc R . .
H15I H 0.6298 0.0475 0.2764 0.051 Uiso 1 1 calc R . .
C157 C 0.5408(2) 0.3683(2) 0.44122(9) 0.0465(8) Uani 1 1 d . . .
C158 C 0.5680(3) 0.4583(3) 0.44246(14) 0.0671(12) Uani 1 1 d . . .
H15J H 0.6196 0.4730 0.4621 0.101 Uiso 1 1 calc R . .
H15K H 0.5160 0.4908 0.4505 0.101 Uiso 1 1 calc R . .
H15L H 0.5859 0.4687 0.4157 0.101 Uiso 1 1 calc R . .
C159 C 0.6238(2) 0.3178(2) 0.43154(10) 0.0495(9) Uani 1 1 d . . .
H15M H 0.6052 0.2600 0.4287 0.074 Uiso 1 1 calc R . .
H15N H 0.6709 0.3304 0.4535 0.074 Uiso 1 1 calc R . .
H15O H 0.6484 0.3306 0.4062 0.074 Uiso 1 1 calc R . .
C160 C 0.5120(2) 0.3530(3) 0.48318(10) 0.0628(12) Uani 1 1 d . . .
H16A H 0.4988 0.2948 0.4832 0.094 Uiso 1 1 calc R . .
H16B H 0.4572 0.3825 0.4900 0.094 Uiso 1 1 calc R . .
H16C H 0.5617 0.3718 0.5032 0.094 Uiso 1 1 calc R . .
C161 C 0.1338(3) 0.5856(3) 0.46447(13) 0.060(2) Uani 0.70 1 d PDU A 1
C162 C 0.2120(4) 0.6469(3) 0.4596(2) 0.085(2) Uani 0.70 1 d PDU A 1
H16D H 0.2145 0.6906 0.4824 0.127 Uiso 0.70 1 calc PR A 1
H16E H 0.2014 0.6697 0.4344 0.127 Uiso 0.70 1 calc PR A 1
H16F H 0.2700 0.6197 0.4590 0.127 Uiso 0.70 1 calc PR A 1
C163 C 0.1493(5) 0.5545(4) 0.50514(14) 0.082(2) Uani 0.70 1 d PDU A 1
H16G H 0.2114 0.5352 0.5072 0.123 Uiso 0.70 1 calc PR A 1
H16H H 0.1048 0.5098 0.5072 0.123 Uiso 0.70 1 calc PR A 1
H16I H 0.1418 0.5985 0.5271 0.123 Uiso 0.70 1 calc PR A 1
C164 C 0.0446(4) 0.6299(4) 0.46467(18) 0.078(2) Uani 0.70 1 d PDU A 1
H16J H 0.0460 0.6718 0.4882 0.117 Uiso 0.70 1 calc PR A 1
H16K H -0.0071 0.5911 0.4660 0.117 Uiso 0.70 1 calc PR A 1
H16L H 0.0375 0.6551 0.4399 0.117 Uiso 0.70 1 calc PR A 1
C165 C -0.2523(4) 0.4942(4) 0.31633(19) 0.042(6) Uani 0.50 1 d PDU B 1
C166 C -0.2543(4) 0.5491(4) 0.35696(18) 0.0514(18) Uani 0.50 1 d PD B 1
H16M H -0.2449 0.5167 0.3791 0.077 Uiso 0.50 1 calc PR B 1
H16N H -0.3137 0.5739 0.3591 0.077 Uiso 0.50 1 calc PR B 1
H16O H -0.2055 0.5918 0.3586 0.077 Uiso 0.50 1 calc PR B 1
C167 C -0.3310(4) 0.4296(4) 0.3145(2) 0.0533(19) Uani 0.50 1 d PD B 1
H16P H -0.3371 0.3987 0.2875 0.080 Uiso 0.50 1 calc PR B 1
H16Q H -0.3882 0.4561 0.3206 0.080 Uiso 0.50 1 calc PR B 1
H16R H -0.3181 0.3929 0.3344 0.080 Uiso 0.50 1 calc PR B 1
C168 C -0.2697(5) 0.5468(4) 0.2826(2) 0.063(2) Uani 0.50 1 d PD B 1
H16S H -0.2203 0.5887 0.2837 0.094 Uiso 0.50 1 calc PR B 1
H16T H -0.3282 0.5725 0.2862 0.094 Uiso 0.50 1 calc PR B 1
H16U H -0.2716 0.5127 0.2563 0.094 Uiso 0.50 1 calc PR B 1
C169 C -0.17502(19) 0.25803(19) 0.12556(8) 0.0348(6) Uani 1 1 d . . .
C170 C -0.1315(2) 0.2992(3) 0.09189(10) 0.0568(10) Uani 1 1 d . . .
H17A H -0.1142 0.3560 0.1021 0.085 Uiso 1 1 calc R . .
H17B H -0.1757 0.2970 0.0689 0.085 Uiso 1 1 calc R . .
H17C H -0.0769 0.2710 0.0833 0.085 Uiso 1 1 calc R . .
C171 C -0.26191(19) 0.30195(19) 0.13701(9) 0.0368(6) Uani 1 1 d . . .
H17D H -0.2905 0.2774 0.1587 0.055 Uiso 1 1 calc R . .
H17E H -0.3047 0.2972 0.1134 0.055 Uiso 1 1 calc R . .
H17F H -0.2460 0.3593 0.1463 0.055 Uiso 1 1 calc R . .
C172 C -0.2027(2) 0.1687(2) 0.11051(10) 0.0487(9) Uani 1 1 d . . .
H17G H -0.1482 0.1396 0.1028 0.073 Uiso 1 1 calc R . .
H17H H -0.2459 0.1656 0.0871 0.073 Uiso 1 1 calc R . .
H17I H -0.2317 0.1441 0.1321 0.073 Uiso 1 1 calc R . .
C201 C 0.4249(2) -0.08800(17) 0.13495(9) 0.0403(7) Uani 1 1 d . C .
C202 C 0.4947(3) -0.05079(18) 0.11722(10) 0.0494(9) Uani 1 1 d . C .
H202 H 0.5368 -0.0088 0.1294 0.059 Uiso 1 1 calc R . .
C203 C 0.5657(4) -0.0838(3) 0.05080(13) 0.0380(12) Uani 0.70 1 d PU C 1
H20A H 0.5858 -0.0264 0.0506 0.046 Uiso 0.70 1 calc PR C 1
H20B H 0.5423 -0.1058 0.0231 0.046 Uiso 0.70 1 calc PR C 1
C204 C 0.6481(3) -0.1306(3) 0.06177(13) 0.0390(10) Uani 0.70 1 d PU C 1
C205 C 0.6482(4) -0.1828(3) 0.09138(16) 0.0496(11) Uani 0.70 1 d P C 1
H205 H 0.5940 -0.1906 0.1052 0.060 Uiso 0.70 1 calc PR C 1
C206 C 0.7259(4) -0.2237(3) 0.10118(17) 0.0540(12) Uani 0.70 1 d P C 1
H206 H 0.7254 -0.2589 0.1213 0.065 Uiso 0.70 1 calc PR C 1
C207 C 0.8043(4) -0.2106(4) 0.08004(17) 0.0628(15) Uani 0.70 1 d P C 1
H207 H 0.8577 -0.2386 0.0853 0.075 Uiso 0.70 1 calc PR C 1
C208 C 0.8053(5) -0.1585(6) 0.0522(2) 0.087(3) Uani 0.70 1 d PU C 1
H208 H 0.8602 -0.1481 0.0393 0.105 Uiso 0.70 1 calc PR C 1
C209 C 0.7276(5) -0.1209(5) 0.04240(18) 0.076(2) Uani 0.70 1 d P C 1
H209 H 0.7288 -0.0872 0.0216 0.092 Uiso 0.70 1 calc PR C 1
C211 C 0.4592(2) -0.08098(18) 0.20837(10) 0.0433(8) Uani 1 1 d . C .
H211 H 0.5177 -0.1007 0.2026 0.052 Uiso 1 1 calc R . .
C212 C 0.3974(2) -0.07466(18) 0.17708(9) 0.0415(7) Uani 1 1 d . . .
C213 C 0.3082(2) -0.05291(18) 0.18506(9) 0.0414(7) Uani 1 1 d . C .
H213 H 0.2637 -0.0542 0.1634 0.050 Uiso 1 1 calc R . .
C214 C 0.1196(2) -0.02205(18) 0.20547(9) 0.0395(7) Uani 1 1 d . F .
H214 H 0.1296 -0.0532 0.1803 0.047 Uiso 1 1 calc R . .
C215 C 0.0317(2) 0.00381(18) 0.21301(8) 0.0394(7) Uani 1 1 d . . .
C216 C 0.0203(2) 0.05152(18) 0.24974(8) 0.0374(6) Uani 1 1 d . F .
H216 H -0.0378 0.0728 0.2547 0.045 Uiso 1 1 calc R . .
C217 C -0.0100(2) 0.14415(18) 0.32837(9) 0.0373(6) Uani 1 1 d . . .
H217 H -0.0589 0.1343 0.3085 0.045 Uiso 1 1 calc R . .
C218 C -0.0262(2) 0.18634(19) 0.36614(9) 0.0378(6) Uani 1 1 d . . .
C219 C 0.0468(2) 0.20213(19) 0.39387(9) 0.0397(7) Uani 1 1 d . . .
H219 H 0.0373 0.2333 0.4191 0.048 Uiso 1 1 calc R . .
C220 C 0.1957(2) 0.2288(2) 0.45612(10) 0.0515(9) Uani 1 1 d . D .
H220 H 0.1402 0.2553 0.4607 0.062 Uiso 1 1 calc R . .
C221 C 0.2624(2) 0.2342(3) 0.48752(11) 0.0560(9) Uani 1 1 d D . .
C222 C 0.3431(2) 0.1968(3) 0.47999(11) 0.0559(9) Uani 1 1 d . D .
H222 H 0.3886 0.1995 0.5013 0.067 Uiso 1 1 calc R . .
C223 C 0.5146(2) 0.1165(2) 0.46624(11) 0.0514(8) Uani 1 1 d . D .
H223 H 0.5055 0.1471 0.4916 0.062 Uiso 1 1 calc R . .
C224 C 0.5950(2) 0.0755(2) 0.46135(11) 0.0511(8) Uani 1 1 d D . .
C225 C 0.6066(2) 0.0322(2) 0.42370(11) 0.0485(8) Uani 1 1 d . D .
H225 H 0.6612 0.0041 0.4196 0.058 Uiso 1 1 calc R . .
C226 C 0.6327(3) -0.0647(2) 0.34513(11) 0.0540(9) Uani 1 1 d . D .
H226 H 0.6784 -0.0632 0.3663 0.065 Uiso 1 1 calc R . .
C227 C 0.6459(3) -0.1112(2) 0.30840(11) 0.0529(9) Uani 1 1 d D . .
C228 C 0.5809(2) -0.1098(2) 0.27745(11) 0.0481(8) Uani 1 1 d . F .
H228 H 0.5892 -0.1407 0.2520 0.058 Uiso 1 1 calc R . .
C229 C 0.5026(2) -0.06415(19) 0.28224(10) 0.0416(7) Uani 1 1 d . . .
C230 C 0.4377(2) -0.05896(17) 0.24849(10) 0.0402(7) Uani 1 1 d . C .
C231 C 0.3518(2) -0.02588(17) 0.25628(9) 0.0369(7) Uani 1 1 d . . .
C232 C 0.2843(2) -0.02942(17) 0.22448(9) 0.0385(7) Uani 1 1 d . C .
C233 C 0.1923(2) -0.00390(17) 0.23334(9) 0.0376(7) Uani 1 1 d . . .
C234 C 0.1781(2) 0.04006(17) 0.27193(8) 0.0358(6) Uani 1 1 d . D .
C235 C 0.0904(2) 0.06939(17) 0.27944(8) 0.0359(6) Uani 1 1 d . . .
C236 C 0.0761(2) 0.11599(18) 0.31887(8) 0.0350(6) Uani 1 1 d . F .
C237 C 0.1492(2) 0.13007(18) 0.34847(9) 0.0360(6) Uani 1 1 d . . .
C238 C 0.1343(2) 0.17453(19) 0.38665(9) 0.0378(6) Uani 1 1 d . D .
C239 C 0.2079(2) 0.1858(2) 0.41803(9) 0.0434(7) Uani 1 1 d . . .
C240 C 0.2921(2) 0.1484(2) 0.41092(9) 0.0406(7) Uani 1 1 d . D .
C241 C 0.3608(2) 0.1549(2) 0.44221(10) 0.0459(7) Uani 1 1 d . . .
C242 C 0.4467(2) 0.1145(2) 0.43537(10) 0.0446(7) Uani 1 1 d . D .
C243 C 0.4599(2) 0.0697(2) 0.39730(10) 0.0422(7) Uani 1 1 d . . .
C244 C 0.5416(2) 0.0280(2) 0.39150(10) 0.0433(7) Uani 1 1 d . D .
C245 C 0.5548(2) -0.0198(2) 0.35226(10) 0.0453(8) Uani 1 1 d . . .
C246 C 0.4876(2) -0.02126(19) 0.32065(10) 0.0407(7) Uani 1 1 d . D .
C247 C 0.4037(2) 0.02047(17) 0.32711(9) 0.0374(6) Uani 1 1 d . . .
C248 C 0.3351(2) 0.01445(17) 0.29610(9) 0.0359(6) Uani 1 1 d . D .
C249 C 0.2505(2) 0.05124(17) 0.30274(9) 0.0354(6) Uani 1 1 d . . .
C250 C 0.2364(2) 0.09558(17) 0.34094(8) 0.0346(6) Uani 1 1 d . D .
C251 C 0.3062(2) 0.10320(18) 0.37190(9) 0.0368(6) Uani 1 1 d . . .
C252 C 0.3899(2) 0.06482(18) 0.36518(9) 0.0378(6) Uani 1 1 d . D .
C253 C -0.0484(2) -0.0255(2) 0.18309(9) 0.0435(7) Uani 1 1 d . . .
C254 C -0.0674(3) -0.1163(2) 0.18423(10) 0.0495(8) Uani 1 1 d . . .
H25A H -0.1187 -0.1362 0.1652 0.074 Uiso 0.50 1 calc PR . .
H25B H -0.0827 -0.1252 0.2116 0.074 Uiso 0.50 1 calc PR . .
H25C H -0.0128 -0.1457 0.1766 0.074 Uiso 0.50 1 calc PR . .
H45B H -0.0241 -0.1352 0.2037 0.074 Uiso 0.50 1 calc PR . .
H45C H -0.0601 -0.1462 0.1574 0.074 Uiso 0.50 1 calc PR . .
H45A H -0.1300 -0.1258 0.1923 0.074 Uiso 0.50 1 calc PR . .
C255 C -0.0253(3) -0.0124(2) 0.14004(9) 0.0525(9) Uani 1 1 d . . .
H25G H -0.0775 -0.0315 0.1214 0.079 Uiso 0.50 1 calc PR . .
H25H H 0.0283 -0.0428 0.1321 0.079 Uiso 0.50 1 calc PR . .
H25I H -0.0120 0.0454 0.1391 0.079 Uiso 0.50 1 calc PR . .
H45H H 0.0367 0.0123 0.1404 0.079 Uiso 0.50 1 calc PR . .
H45I H -0.0691 0.0235 0.1296 0.079 Uiso 0.50 1 calc PR . .
H45G H -0.0288 -0.0647 0.1226 0.079 Uiso 0.50 1 calc PR . .
C256 C -0.1356(3) 0.0192(2) 0.19306(10) 0.0524(9) Uani 1 1 d . . .
H25D H -0.1849 -0.0016 0.1732 0.079 Uiso 0.50 1 calc PR . .
H25F H -0.1240 0.0773 0.1923 0.079 Uiso 0.50 1 calc PR . .
H25E H -0.1536 0.0103 0.2201 0.079 Uiso 0.50 1 calc PR . .
H45E H -0.1234 0.0590 0.2172 0.079 Uiso 0.50 1 calc PR . .
H45D H -0.1843 -0.0199 0.1980 0.079 Uiso 0.50 1 calc PR . .
H45F H -0.1547 0.0470 0.1703 0.079 Uiso 0.50 1 calc PR . .
C257 C -0.1241(2) 0.2069(2) 0.37622(9) 0.0416(7) Uani 1 1 d . . .
C258 C -0.1793(3) 0.1279(2) 0.37999(11) 0.0552(9) Uani 1 1 d . . .
H25L H -0.1835 0.0933 0.3539 0.083 Uiso 1 1 calc R . .
H25J H -0.2409 0.1406 0.3883 0.083 Uiso 1 1 calc R . .
H25K H -0.1487 0.0995 0.4002 0.083 Uiso 1 1 calc R . .
C259 C -0.1699(2) 0.2486(2) 0.34323(9) 0.0411(7) Uani 1 1 d . . .
H25N H -0.1702 0.2131 0.3174 0.062 Uiso 1 1 calc R . .
H25O H -0.1360 0.2997 0.3411 0.062 Uiso 1 1 calc R . .
H25M H -0.2330 0.2596 0.3500 0.062 Uiso 1 1 calc R . .
C260 C -0.1256(2) 0.2642(3) 0.41616(10) 0.0620(12) Uani 1 1 d . . .
H26A H -0.1888 0.2770 0.4217 0.093 Uiso 1 1 calc R . .
H26B H -0.0896 0.3143 0.4141 0.093 Uiso 1 1 calc R . .
H26C H -0.0992 0.2378 0.4382 0.093 Uiso 1 1 calc R . .
C261 C 0.2450(4) 0.2722(3) 0.53132(14) 0.0497(14) Uani 0.60 1 d PDU D 1
C262 C 0.1612(4) 0.2297(3) 0.5463(2) 0.0525(13) Uani 0.60 1 d PDU D 1
H26D H 0.1092 0.2304 0.5269 0.079 Uiso 0.60 1 calc PR D 1
H26E H 0.1462 0.2579 0.5726 0.079 Uiso 0.60 1 calc PR D 1
H26F H 0.1744 0.1734 0.5490 0.079 Uiso 0.60 1 calc PR D 1
C263 C 0.2254(4) 0.3604(3) 0.52797(14) 0.0509(13) Uani 0.60 1 d PDU D 1
H26G H 0.2793 0.3876 0.5184 0.076 Uiso 0.60 1 calc PR D 1
H26H H 0.2112 0.3880 0.5545 0.076 Uiso 0.60 1 calc PR D 1
H26I H 0.1732 0.3623 0.5088 0.076 Uiso 0.60 1 calc PR D 1
C264 C 0.3239(4) 0.2716(5) 0.56328(14) 0.0603(14) Uani 0.60 1 d PDU D 1
H26J H 0.3332 0.2157 0.5681 0.090 Uiso 0.60 1 calc PR D 1
H26K H 0.3086 0.3040 0.5885 0.090 Uiso 0.60 1 calc PR D 1
H26L H 0.3801 0.2947 0.5536 0.090 Uiso 0.60 1 calc PR D 1
C265 C 0.6669(4) 0.0751(4) 0.49595(18) 0.042(2) Uani 0.50 1 d PDU E 1
C266 C 0.6320(8) 0.1062(7) 0.5376(3) 0.110(5) Uani 0.50 1 d PDU E 1
H26M H 0.6317 0.1655 0.5409 0.165 Uiso 0.50 1 calc PR E 1
H26N H 0.6722 0.0893 0.5588 0.165 Uiso 0.50 1 calc PR E 1
H26O H 0.5697 0.0837 0.5397 0.165 Uiso 0.50 1 calc PR E 1
C267 C 0.7487(7) 0.1306(4) 0.4879(3) 0.080(3) Uani 0.50 1 d PDU E 1
H26P H 0.7746 0.1093 0.4623 0.120 Uiso 0.50 1 calc PR E 1
H26Q H 0.7954 0.1325 0.5099 0.120 Uiso 0.50 1 calc PR E 1
H26R H 0.7282 0.1853 0.4863 0.120 Uiso 0.50 1 calc PR E 1
C268 C 0.7007(6) -0.0108(4) 0.4976(3) 0.066(3) Uani 0.50 1 d PDU E 1
H26S H 0.6485 -0.0481 0.5004 0.099 Uiso 0.50 1 calc PR E 1
H26T H 0.7442 -0.0098 0.5208 0.099 Uiso 0.50 1 calc PR E 1
H26U H 0.7309 -0.0290 0.4727 0.099 Uiso 0.50 1 calc PR E 1
C269 C 0.7387(4) -0.1524(3) 0.30363(17) 0.0526(18) Uani 0.60 1 d PDU F 1
C270 C 0.7379(5) -0.2079(4) 0.26315(18) 0.0662(19) Uani 0.60 1 d PD F 1
H27A H 0.7387 -0.1748 0.2410 0.099 Uiso 0.60 1 calc PR F 1
H27B H 0.6826 -0.2438 0.2601 0.099 Uiso 0.60 1 calc PR F 1
H27C H 0.7920 -0.2406 0.2625 0.099 Uiso 0.60 1 calc PR F 1
C271 C 0.7505(6) -0.2048(4) 0.33769(19) 0.070(2) Uani 0.60 1 d PDU F 1
H27D H 0.8070 -0.2338 0.3346 0.105 Uiso 0.60 1 calc PR F 1
H27E H 0.6982 -0.2439 0.3365 0.105 Uiso 0.60 1 calc PR F 1
H27F H 0.7536 -0.1700 0.3638 0.105 Uiso 0.60 1 calc PR F 1
C272 C 0.8209(4) -0.0920(4) 0.3058(2) 0.0676(19) Uani 0.60 1 d PD F 1
H27G H 0.8770 -0.1216 0.3024 0.101 Uiso 0.60 1 calc PR F 1
H27H H 0.8245 -0.0579 0.3321 0.101 Uiso 0.60 1 calc PR F 1
H27I H 0.8138 -0.0579 0.2843 0.101 Uiso 0.60 1 calc PR F 1
C361 C 0.1187(7) 0.5910(7) 0.4600(3) 0.079(6) Uani 0.30 1 d PDU A 2
C362 C 0.2034(8) 0.6017(8) 0.4888(4) 0.072(4) Uani 0.30 1 d PDU A 2
H36A H 0.1961 0.6473 0.5099 0.109 Uiso 0.30 1 calc PR A 2
H36B H 0.2574 0.6128 0.4738 0.109 Uiso 0.30 1 calc PR A 2
H36C H 0.2109 0.5521 0.5011 0.109 Uiso 0.30 1 calc PR A 2
C363 C 0.0366(8) 0.5695(11) 0.4840(4) 0.092(6) Uani 0.30 1 d PDU A 2
H36D H 0.0418 0.5147 0.4912 0.137 Uiso 0.30 1 calc PR A 2
H36E H -0.0200 0.5717 0.4675 0.137 Uiso 0.30 1 calc PR A 2
H36F H 0.0353 0.6084 0.5086 0.137 Uiso 0.30 1 calc PR A 2
C364 C 0.1033(11) 0.6663(8) 0.4417(4) 0.101(6) Uani 0.30 1 d PDU A 2
H36G H 0.0904 0.7101 0.4630 0.151 Uiso 0.30 1 calc PR A 2
H36H H 0.0511 0.6567 0.4221 0.151 Uiso 0.30 1 calc PR A 2
H36I H 0.1581 0.6815 0.4282 0.151 Uiso 0.30 1 calc PR A 2
C365 C -0.2507(4) 0.4946(4) 0.31823(19) 0.043(6) Uani 0.50 1 d PDU B 2
C366 C -0.3001(5) 0.4546(5) 0.3502(2) 0.066(2) Uani 0.50 1 d PD B 2
H36J H -0.3564 0.4824 0.3564 0.098 Uiso 0.50 1 calc PR B 2
H36K H -0.2603 0.4582 0.3747 0.098 Uiso 0.50 1 calc PR B 2
H36L H -0.3153 0.3975 0.3400 0.098 Uiso 0.50 1 calc PR B 2
C367 C -0.3119(5) 0.4876(5) 0.27964(19) 0.062(2) Uani 0.50 1 d PD B 2
H36M H -0.3308 0.4306 0.2710 0.093 Uiso 0.50 1 calc PR B 2
H36N H -0.2780 0.5087 0.2583 0.093 Uiso 0.50 1 calc PR B 2
H36O H -0.3662 0.5191 0.2848 0.093 Uiso 0.50 1 calc PR B 2
C368 C -0.2284(5) 0.5840(4) 0.3336(2) 0.070(3) Uani 0.50 1 d PD B 2
H36P H -0.1959 0.6092 0.3131 0.105 Uiso 0.50 1 calc PR B 2
H36Q H -0.1897 0.5887 0.3585 0.105 Uiso 0.50 1 calc PR B 2
H36R H -0.2852 0.6115 0.3390 0.105 Uiso 0.50 1 calc PR B 2
C403 C 0.5352(6) -0.0673(6) 0.0400(3) 0.028(2) Uani 0.30 1 d PU C 2
H40A H 0.5070 -0.1001 0.0154 0.034 Uiso 0.30 1 calc PR C 2
H40B H 0.5339 -0.0090 0.0372 0.034 Uiso 0.30 1 calc PR C 2
C404 C 0.6315(6) -0.0927(5) 0.0502(2) 0.0240(17) Uani 0.30 1 d PU C 2
C405 C 0.6873(7) -0.0440(8) 0.0783(3) 0.055(3) Uani 0.30 1 d PU C 2
H405 H 0.6656 0.0054 0.0911 0.066 Uiso 0.30 1 calc PR C 2
C406 C 0.7720(9) -0.0650(10) 0.0880(4) 0.071(4) Uani 0.30 1 d PU C 2
H406 H 0.8113 -0.0282 0.1057 0.085 Uiso 0.30 1 calc PR C 2
C407 C 0.8039(9) -0.1422(10) 0.0720(4) 0.061(4) Uani 0.30 1 d PU C 2
H407 H 0.8609 -0.1594 0.0815 0.074 Uiso 0.30 1 calc PR C 2
C408 C 0.7482(7) -0.1934(7) 0.0414(3) 0.043(2) Uani 0.30 1 d PU C 2
H408 H 0.7691 -0.2430 0.0285 0.051 Uiso 0.30 1 calc PR C 2
C409 C 0.6636(6) -0.1670(5) 0.0318(2) 0.0260(17) Uani 0.30 1 d PU C 2
H409 H 0.6250 -0.1999 0.0120 0.031 Uiso 0.30 1 calc PR C 2
C461 C 0.2425(6) 0.2937(4) 0.5256(2) 0.0497(12) Uani 0.40 1 d PDU D 2
C462 C 0.1577(5) 0.2600(5) 0.5442(3) 0.0525(13) Uani 0.40 1 d PDU D 2
H46A H 0.1658 0.2033 0.5478 0.079 Uiso 0.40 1 calc PR D 2
H46B H 0.1038 0.2634 0.5263 0.079 Uiso 0.40 1 calc PR D 2
H46C H 0.1493 0.2918 0.5705 0.079 Uiso 0.40 1 calc PR D 2
C463 C 0.2248(6) 0.3799(5) 0.5169(2) 0.0509(11) Uani 0.40 1 d PDU D 2
H46D H 0.2094 0.4132 0.5418 0.076 Uiso 0.40 1 calc PR D 2
H46E H 0.1739 0.3780 0.4968 0.076 Uiso 0.40 1 calc PR D 2
H46F H 0.2798 0.4036 0.5065 0.076 Uiso 0.40 1 calc PR D 2
C464 C 0.3249(5) 0.2942(7) 0.5536(2) 0.0603(12) Uani 0.40 1 d PDU D 2
H46G H 0.3414 0.2383 0.5552 0.090 Uiso 0.40 1 calc PR D 2
H46H H 0.3113 0.3204 0.5805 0.090 Uiso 0.40 1 calc PR D 2
H46I H 0.3760 0.3241 0.5434 0.090 Uiso 0.40 1 calc PR D 2
C465 C 0.6673(5) 0.0838(5) 0.4961(2) 0.076(4) Uani 0.50 1 d PDU E 2
C466 C 0.6194(6) 0.0807(6) 0.5357(3) 0.074(3) Uani 0.50 1 d PDU E 2
H46J H 0.5873 0.1307 0.5425 0.111 Uiso 0.50 1 calc PR E 2
H46K H 0.6650 0.0752 0.5573 0.111 Uiso 0.50 1 calc PR E 2
H46L H 0.5753 0.0341 0.5326 0.111 Uiso 0.50 1 calc PR E 2
C467 C 0.7227(5) 0.1645(4) 0.4984(2) 0.058(2) Uani 0.50 1 d PDU E 2
H46M H 0.7540 0.1664 0.4732 0.087 Uiso 0.50 1 calc PR E 2
H46N H 0.7682 0.1692 0.5211 0.087 Uiso 0.50 1 calc PR E 2
H46O H 0.6816 0.2094 0.5024 0.087 Uiso 0.50 1 calc PR E 2
C468 C 0.7325(7) 0.0140(5) 0.4902(3) 0.085(4) Uani 0.50 1 d PDU E 2
H46P H 0.6968 -0.0377 0.4845 0.128 Uiso 0.50 1 calc PR E 2
H46Q H 0.7714 0.0143 0.5148 0.128 Uiso 0.50 1 calc PR E 2
H46R H 0.7708 0.0207 0.4674 0.128 Uiso 0.50 1 calc PR E 2
C469 C 0.7222(5) -0.1711(5) 0.3000(3) 0.062(3) Uani 0.40 1 d PDU F 2
C470 C 0.6903(8) -0.2520(6) 0.2757(4) 0.107(6) Uani 0.40 1 d PD F 2
H47A H 0.6559 -0.2423 0.2512 0.160 Uiso 0.40 1 calc PR F 2
H47B H 0.6509 -0.2823 0.2920 0.160 Uiso 0.40 1 calc PR F 2
H47C H 0.7436 -0.2833 0.2683 0.160 Uiso 0.40 1 calc PR F 2
C471 C 0.7707(8) -0.1851(9) 0.3393(3) 0.104(6) Uani 0.40 1 d PDU F 2
H47D H 0.8215 -0.2204 0.3335 0.155 Uiso 0.40 1 calc PR F 2
H47E H 0.7275 -0.2109 0.3559 0.155 Uiso 0.40 1 calc PR F 2
H47F H 0.7943 -0.1330 0.3540 0.155 Uiso 0.40 1 calc PR F 2
C472 C 0.7855(7) -0.1246(7) 0.2755(4) 0.100(6) Uani 0.40 1 d PD F 2
H47G H 0.8050 -0.0723 0.2912 0.150 Uiso 0.40 1 calc PR F 2
H47H H 0.7531 -0.1154 0.2504 0.150 Uiso 0.40 1 calc PR F 2
H47I H 0.8393 -0.1560 0.2691 0.150 Uiso 0.40 1 calc PR F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C21 1.964(3) . ?
Pd1 N3 2.108(2) . ?
Pd1 Br1 2.4270(4) . ?
Pd1 Br2 2.4298(4) . ?
Pd2 C41 1.943(3) . ?
Pd2 N8 2.090(3) . ?
Pd2 Br4 2.4237(4) . ?
Pd2 Br3 2.4422(4) . ?
N1 N2 1.332(3) . ?
N1 C102 1.350(3) . ?
N1 C103 1.478(3) . ?
N2 N3 1.322(3) . ?
N3 C101 1.356(3) . ?
N4 C21 1.344(4) . ?
N4 C22 1.395(4) . ?
N4 C28 1.480(4) . ?
N5 C21 1.357(4) . ?
N5 C27 1.382(4) . ?
N5 C31 1.488(4) . ?
N6 N7 1.326(4) . ?
N6 C202 1.354(4) . ?
N6 C203 1.477(5) . ?
N6 C403 1.539(8) . ?
N7 N8 1.324(3) . ?
N8 C201 1.353(4) . ?
N9 C41 1.331(5) . ?
N9 C42 1.404(4) . ?
N9 C48 1.474(5) . ?
N10 C41 1.343(4) . ?
N10 C47 1.390(5) . ?
N10 C51 1.478(5) . ?
C22 C23 1.390(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(4) . ?
C26 H26 0.9500 . ?
C28 C29 1.521(5) . ?
C28 C30 1.528(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(4) . ?
C31 C33 1.522(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 C47 1.374(6) . ?
C42 C43 1.393(5) . ?
C43 C44 1.403(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.359(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(5) . ?
C46 H46 0.9500 . ?
C48 C49 1.464(8) . ?
C48 C50 1.521(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.511(7) . ?
C51 C52 1.523(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C101 C102 1.369(4) . ?
C101 C112 1.482(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.513(4) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 C105 1.379(5) . ?
C104 C109 1.382(5) . ?
C105 C106 1.401(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.354(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.349(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.395(5) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C111 C112 1.387(3) . ?
C111 C130 1.396(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.385(4) . ?
C113 C132 1.399(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.384(4) . ?
C114 C133 1.399(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.393(3) . ?
C115 C153 1.540(3) . ?
C116 C135 1.395(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.389(4) . ?
C117 C136 1.396(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.400(4) . ?
C118 C157 1.530(4) . ?
C119 C138 1.388(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.388(4) . ?
C120 C139 1.400(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.378(4) . ?
C121 C361 1.545(9) . ?
C121 C161 1.547(4) . ?
C122 C141 1.403(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(4) . ?
C123 C142 1.401(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(4) . ?
C124 C365 1.536(6) . ?
C124 C165 1.547(6) . ?
C125 C144 1.402(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.385(4) . ?
C126 C145 1.399(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.401(4) . ?
C127 C169 1.530(4) . ?
C128 C129 1.393(4) . ?
C128 H128 0.9500 . ?
C129 C146 1.423(3) . ?
C129 C130 1.470(3) . ?
C130 C131 1.414(4) . ?
C131 C132 1.420(3) . ?
C131 C148 1.445(3) . ?
C132 C133 1.467(3) . ?
C133 C134 1.414(3) . ?
C134 C135 1.418(4) . ?
C134 C149 1.446(3) . ?
C135 C136 1.469(3) . ?
C136 C137 1.415(4) . ?
C137 C138 1.421(3) . ?
C137 C150 1.446(4) . ?
C138 C139 1.471(4) . ?
C139 C140 1.409(4) . ?
C140 C141 1.422(4) . ?
C140 C151 1.443(3) . ?
C141 C142 1.464(4) . ?
C142 C143 1.416(3) . ?
C143 C144 1.418(4) . ?
C143 C152 1.446(3) . ?
C144 C145 1.462(3) . ?
C145 C146 1.411(3) . ?
C146 C147 1.444(4) . ?
C147 C152 1.416(3) . ?
C147 C148 1.419(3) . ?
C148 C149 1.418(4) . ?
C149 C150 1.418(3) . ?
C150 C151 1.420(4) . ?
C151 C152 1.412(4) . ?
C153 C156 1.529(4) . ?
C153 C155 1.531(4) . ?
C153 C154 1.537(4) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 C158 1.528(6) . ?
C157 C159 1.531(4) . ?
C157 C160 1.534(5) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C164 1.529(5) . ?
C161 C162 1.529(6) . ?
C161 C163 1.531(6) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 C167 1.536(6) . ?
C165 C166 1.538(6) . ?
C165 C168 1.538(6) . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
C168 H16S 0.9800 . ?
C168 H16T 0.9800 . ?
C168 H16U 0.9800 . ?
C169 C171 1.534(4) . ?
C169 C172 1.537(5) . ?
C169 C170 1.542(5) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C201 C202 1.370(4) . ?
C201 C212 1.475(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.523(7) . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C204 C209 1.371(7) . ?
C204 C205 1.402(7) . ?
C205 C206 1.401(7) . ?
C205 H205 0.9500 . ?
C206 C207 1.400(8) . ?
C206 H206 0.9500 . ?
C207 C208 1.355(10) . ?
C207 H207 0.9500 . ?
C208 C209 1.371(10) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C211 C212 1.373(5) . ?
C211 C230 1.397(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.398(4) . ?
C213 C232 1.390(4) . ?
C213 H213 0.9500 . ?
C214 C233 1.381(5) . ?
C214 C215 1.398(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.393(4) . ?
C215 C253 1.529(5) . ?
C216 C235 1.392(5) . ?
C216 H216 0.9500 . ?
C217 C218 1.398(4) . ?
C217 C236 1.399(4) . ?
C217 H217 0.9500 . ?
C218 C219 1.377(4) . ?
C218 C257 1.532(4) . ?
C219 C238 1.401(4) . ?
C219 H219 0.9500 . ?
C220 C221 1.394(5) . ?
C220 C239 1.400(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.379(5) . ?
C221 C261 1.554(6) . ?
C221 C461 1.554(7) . ?
C222 C241 1.401(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.392(5) . ?
C223 C242 1.399(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.388(5) . ?
C224 C465 1.526(8) . ?
C224 C265 1.532(6) . ?
C225 C244 1.399(5) . ?
C225 H225 0.9500 . ?
C226 C227 1.389(5) . ?
C226 C245 1.403(4) . ?
C226 H226 0.9500 . ?
C227 C228 1.380(5) . ?
C227 C469 1.542(7) . ?
C227 C269 1.556(6) . ?
C228 C229 1.406(4) . ?
C228 H228 0.9500 . ?
C229 C246 1.417(4) . ?
C229 C230 1.458(5) . ?
C230 C231 1.416(4) . ?
C231 C232 1.415(5) . ?
C231 C248 1.447(4) . ?
C232 C233 1.461(4) . ?
C233 C234 1.426(4) . ?
C234 C235 1.414(4) . ?
C234 C249 1.435(4) . ?
C235 C236 1.468(4) . ?
C236 C237 1.417(4) . ?
C237 C238 1.420(4) . ?
C237 C250 1.442(4) . ?
C238 C239 1.460(5) . ?
C239 C240 1.421(4) . ?
C240 C241 1.411(5) . ?
C240 C251 1.446(4) . ?
C241 C242 1.465(4) . ?
C242 C243 1.415(5) . ?
C243 C244 1.419(4) . ?
C243 C252 1.444(5) . ?
C244 C245 1.468(5) . ?
C245 C246 1.411(5) . ?
C246 C247 1.448(4) . ?
C247 C248 1.404(5) . ?
C247 C252 1.413(4) . ?
C248 C249 1.419(4) . ?
C249 C250 1.417(4) . ?
C250 C251 1.413(4) . ?
C251 C252 1.421(4) . ?
C253 C254 1.532(5) . ?
C253 C256 1.534(4) . ?
C253 C255 1.535(4) . ?
C254 H25A 0.9800 . ?
C254 H25B 0.9800 . ?
C254 H25C 0.9800 . ?
C254 H45B 0.9800 . ?
C254 H45C 0.9800 . ?
C254 H45A 0.9800 . ?
C255 H25G 0.9800 . ?
C255 H25H 0.9800 . ?
C255 H25I 0.9800 . ?
C255 H45H 0.9800 . ?
C255 H45I 0.9800 . ?
C255 H45G 0.9800 . ?
C256 H25D 0.9800 . ?
C256 H25F 0.9800 . ?
C256 H25E 0.9800 . ?
C256 H45E 0.9800 . ?
C256 H45D 0.9800 . ?
C256 H45F 0.9800 . ?
C257 C259 1.526(5) . ?
C257 C260 1.538(4) . ?
C257 C258 1.537(5) . ?
C258 H25L 0.9800 . ?
C258 H25J 0.9800 . ?
C258 H25K 0.9800 . ?
C259 H25N 0.9800 . ?
C259 H25O 0.9800 . ?
C259 H25M 0.9800 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 C263 1.527(6) . ?
C261 C262 1.528(6) . ?
C261 C264 1.542(6) . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C263 H26H 0.9800 . ?
C263 H26I 0.9800 . ?
C264 H26J 0.9800 . ?
C264 H26K 0.9800 . ?
C264 H26L 0.9800 . ?
C265 C267 1.537(7) . ?
C265 C266 1.539(6) . ?
C265 C268 1.540(6) . ?
C266 H26M 0.9800 . ?
C266 H26N 0.9800 . ?
C266 H26O 0.9800 . ?
C267 H26P 0.9800 . ?
C267 H26Q 0.9800 . ?
C267 H26R 0.9800 . ?
C268 H26S 0.9800 . ?
C268 H26T 0.9800 . ?
C268 H26U 0.9800 . ?
C269 C272 1.528(6) . ?
C269 C271 1.532(6) . ?
C269 C270 1.535(6) . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C272 H27G 0.9800 . ?
C272 H27H 0.9800 . ?
C272 H27I 0.9800 . ?
C361 C364 1.488(16) . ?
C361 C362 1.526(8) . ?
C361 C363 1.530(8) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C364 H36G 0.9800 . ?
C364 H36H 0.9800 . ?
C364 H36I 0.9800 . ?
C365 C366 1.525(6) . ?
C365 C368 1.527(6) . ?
C365 C367 1.528(6) . ?
C366 H36J 0.9800 . ?
C366 H36K 0.9800 . ?
C366 H36L 0.9800 . ?
C367 H36M 0.9800 . ?
C367 H36N 0.9800 . ?
C367 H36O 0.9800 . ?
C368 H36P 0.9800 . ?
C368 H36Q 0.9800 . ?
C368 H36R 0.9800 . ?
C403 C404 1.528(12) . ?
C403 H40A 0.9900 . ?
C403 H40B 0.9900 . ?
C404 C405 1.373(13) . ?
C404 C409 1.417(12) . ?
C405 C406 1.342(17) . ?
C405 H405 0.9500 . ?
C406 C407 1.43(2) . ?
C406 H406 0.9500 . ?
C407 C408 1.443(17) . ?
C407 H407 0.9500 . ?
C408 C409 1.373(13) . ?
C408 H408 0.9500 . ?
C409 H409 0.9500 . ?
C461 C464 1.493(10) . ?
C461 C462 1.531(7) . ?
C461 C463 1.534(7) . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C464 H46G 0.9800 . ?
C464 H46H 0.9800 . ?
C464 H46I 0.9800 . ?
C465 C467 1.531(7) . ?
C465 C466 1.532(7) . ?
C465 C468 1.535(7) . ?
C466 H46J 0.9800 . ?
C466 H46K 0.9800 . ?
C466 H46L 0.9800 . ?
C467 H46M 0.9800 . ?
C467 H46N 0.9800 . ?
C467 H46O 0.9800 . ?
C468 H46P 0.9800 . ?
C468 H46Q 0.9800 . ?
C468 H46R 0.9800 . ?
C469 C471 1.519(7) . ?
C469 C472 1.519(7) . ?
C469 C470 1.521(7) . ?
C470 H47A 0.9800 . ?
C470 H47B 0.9800 . ?
C470 H47C 0.9800 . ?
C471 H47D 0.9800 . ?
C471 H47E 0.9800 . ?
C471 H47F 0.9800 . ?
C472 H47G 0.9800 . ?
C472 H47H 0.9800 . ?
C472 H47I 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
C21 Pd1 N3 177.54(10) . . ?
C21 Pd1 Br1 87.36(8) . . ?
N3 Pd1 Br1 93.44(6) . . ?
C21 Pd1 Br2 88.76(8) . . ?
N3 Pd1 Br2 90.54(6) . . ?
Br1 Pd1 Br2 175.415(15) . . ?
C41 Pd2 N8 173.64(13) . . ?
C41 Pd2 Br4 86.56(9) . . ?
N8 Pd2 Br4 88.14(7) . . ?
C41 Pd2 Br3 87.47(9) . . ?
N8 Pd2 Br3 97.71(7) . . ?
Br4 Pd2 Br3 173.803(15) . . ?
N2 N1 C102 112.4(2) . . ?
N2 N1 C103 120.2(2) . . ?
C102 N1 C103 127.4(3) . . ?
N3 N2 N1 105.5(2) . . ?
N2 N3 C101 110.3(2) . . ?
N2 N3 Pd1 122.88(18) . . ?
C101 N3 Pd1 126.13(17) . . ?
C21 N4 C22 109.5(2) . . ?
C21 N4 C28 124.1(3) . . ?
C22 N4 C28 126.3(3) . . ?
C21 N5 C27 109.3(2) . . ?
C21 N5 C31 123.2(2) . . ?
C27 N5 C31 127.4(2) . . ?
N7 N6 C202 112.2(2) . . ?
N7 N6 C203 121.2(3) . . ?
C202 N6 C203 124.0(3) . . ?
N7 N6 C403 113.5(4) . . ?
C202 N6 C403 133.4(4) . . ?
N8 N7 N6 105.3(2) . . ?
N7 N8 C201 110.9(3) . . ?
N7 N8 Pd2 122.3(2) . . ?
C201 N8 Pd2 122.4(2) . . ?
C41 N9 C42 108.4(3) . . ?
C41 N9 C48 121.7(3) . . ?
C42 N9 C48 129.7(3) . . ?
C41 N10 C47 109.4(3) . . ?
C41 N10 C51 123.0(3) . . ?
C47 N10 C51 127.7(3) . . ?
N4 C21 N5 108.1(3) . . ?
N4 C21 Pd1 126.9(2) . . ?
N5 C21 Pd1 125.1(2) . . ?
C23 C22 N4 132.1(3) . . ?
C23 C22 C27 121.7(3) . . ?
N4 C22 C27 106.2(3) . . ?
C22 C23 C24 116.9(3) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.0(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
N5 C27 C22 106.9(2) . . ?
N5 C27 C26 132.2(3) . . ?
C22 C27 C26 120.9(3) . . ?
N4 C28 C29 110.8(3) . . ?
N4 C28 C30 110.5(3) . . ?
C29 C28 C30 113.7(3) . . ?
N4 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 110.0(2) . . ?
N5 C31 C33 110.4(3) . . ?
C32 C31 C33 113.5(3) . . ?
N5 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C41 N10 108.9(3) . . ?
N9 C41 Pd2 127.6(3) . . ?
N10 C41 Pd2 123.5(3) . . ?
C47 C42 C43 121.0(4) . . ?
C47 C42 N9 107.2(3) . . ?
C43 C42 N9 131.8(4) . . ?
C42 C43 C44 116.5(5) . . ?
C42 C43 H43 121.7 . . ?
C44 C43 H43 121.7 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 117.8(5) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C42 C47 N10 106.1(3) . . ?
C42 C47 C46 121.8(4) . . ?
N10 C47 C46 132.0(4) . . ?
C49 C48 N9 112.1(5) . . ?
C49 C48 C50 116.0(5) . . ?
N9 C48 C50 111.1(4) . . ?
C49 C48 H48 105.6 . . ?
N9 C48 H48 105.6 . . ?
C50 C48 H48 105.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C53 111.5(4) . . ?
N10 C51 C52 110.8(4) . . ?
C53 C51 C52 115.1(4) . . ?
N10 C51 H51 106.3 . . ?
C53 C51 H51 106.3 . . ?
C52 C51 H51 106.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C101 C102 107.5(2) . . ?
N3 C101 C112 122.9(2) . . ?
C102 C101 C112 129.4(2) . . ?
N1 C102 C101 104.4(2) . . ?
N1 C102 H102 127.8 . . ?
C101 C102 H102 127.8 . . ?
N1 C103 C104 112.1(2) . . ?
N1 C103 H10A 109.2 . . ?
C104 C103 H10A 109.2 . . ?
N1 C103 H10B 109.2 . . ?
C104 C103 H10B 109.2 . . ?
H10A C103 H10B 107.9 . . ?
C105 C104 C109 117.8(3) . . ?
C105 C104 C103 120.9(3) . . ?
C109 C104 C103 121.4(3) . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C107 C106 C105 120.7(4) . . ?
C107 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C108 C107 C106 119.3(4) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 H107 120.4 . . ?
C107 C108 C109 121.4(4) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C104 C109 C108 120.3(4) . . ?
C104 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C112 C111 C130 121.2(2) . . ?
C112 C111 H111 119.4 . . ?
C130 C111 H111 119.4 . . ?
C113 C112 C111 119.8(2) . . ?
C113 C112 C101 119.3(2) . . ?
C111 C112 C101 120.9(2) . . ?
C112 C113 C132 121.1(2) . . ?
C112 C113 H113 119.4 . . ?
C132 C113 H113 119.4 . . ?
C115 C114 C133 122.6(2) . . ?
C115 C114 H114 118.7 . . ?
C133 C114 H114 118.7 . . ?
C114 C115 C116 117.3(2) . . ?
C114 C115 C153 123.0(2) . . ?
C116 C115 C153 119.5(2) . . ?
C115 C116 C135 122.7(2) . . ?
C115 C116 H116 118.7 . . ?
C135 C116 H116 118.7 . . ?
C118 C117 C136 122.4(3) . . ?
C118 C117 H117 118.8 . . ?
C136 C117 H117 118.8 . . ?
C117 C118 C119 117.2(3) . . ?
C117 C118 C157 122.5(3) . . ?
C119 C118 C157 120.0(2) . . ?
C138 C119 C118 122.7(2) . . ?
C138 C119 H119 118.7 . . ?
C118 C119 H119 118.7 . . ?
C121 C120 C139 122.3(3) . . ?
C121 C120 H120 118.8 . . ?
C139 C120 H120 118.8 . . ?
C122 C121 C120 118.1(3) . . ?
C122 C121 C361 113.4(5) . . ?
C120 C121 C361 128.3(5) . . ?
C122 C121 C161 123.7(3) . . ?
C120 C121 C161 118.2(3) . . ?
C121 C122 C141 122.3(3) . . ?
C121 C122 H122 118.9 . . ?
C141 C122 H122 118.9 . . ?
C124 C123 C142 122.6(2) . . ?
C124 C123 H123 118.7 . . ?
C142 C123 H123 118.7 . . ?
C123 C124 C125 117.6(2) . . ?
C123 C124 C365 120.4(3) . . ?
C125 C124 C365 121.9(3) . . ?
C123 C124 C165 122.8(3) . . ?
C125 C124 C165 119.6(3) . . ?
C124 C125 C144 122.4(3) . . ?
C124 C125 H125 118.8 . . ?
C144 C125 H125 118.8 . . ?
C127 C126 C145 122.6(2) . . ?
C127 C126 H126 118.7 . . ?
C145 C126 H126 118.7 . . ?
C126 C127 C128 117.3(2) . . ?
C126 C127 C169 122.8(2) . . ?
C128 C127 C169 119.9(2) . . ?
C129 C128 C127 122.5(2) . . ?
C129 C128 H128 118.7 . . ?
C127 C128 H128 118.7 . . ?
C128 C129 C146 119.2(2) . . ?
C128 C129 C130 121.6(2) . . ?
C146 C129 C130 119.1(2) . . ?
C111 C130 C131 119.2(2) . . ?
C111 C130 C129 120.8(2) . . ?
C131 C130 C129 119.9(2) . . ?
C130 C131 C132 119.6(2) . . ?
C130 C131 C148 120.4(2) . . ?
C132 C131 C148 120.0(2) . . ?
C113 C132 C131 119.0(2) . . ?
C113 C132 C133 120.9(2) . . ?
C131 C132 C133 120.1(2) . . ?
C114 C133 C134 119.4(2) . . ?
C114 C133 C132 121.3(2) . . ?
C134 C133 C132 119.2(2) . . ?
C133 C134 C135 118.7(2) . . ?
C133 C134 C149 120.4(2) . . ?
C135 C134 C149 120.8(2) . . ?
C116 C135 C134 119.2(2) . . ?
C116 C135 C136 121.4(2) . . ?
C134 C135 C136 119.3(2) . . ?
C117 C136 C137 119.6(2) . . ?
C117 C136 C135 121.0(2) . . ?
C137 C136 C135 119.3(2) . . ?
C136 C137 C138 118.6(2) . . ?
C136 C137 C150 120.8(2) . . ?
C138 C137 C150 120.5(2) . . ?
C119 C138 C137 119.4(2) . . ?
C119 C138 C139 121.6(2) . . ?
C137 C138 C139 118.9(2) . . ?
C120 C139 C140 119.3(3) . . ?
C120 C139 C138 121.0(3) . . ?
C140 C139 C138 119.6(2) . . ?
C139 C140 C141 118.9(2) . . ?
C139 C140 C151 121.1(2) . . ?
C141 C140 C151 119.9(2) . . ?
C122 C141 C140 119.1(3) . . ?
C122 C141 C142 121.1(2) . . ?
C140 C141 C142 119.7(2) . . ?
C123 C142 C143 119.1(3) . . ?
C123 C142 C141 121.4(2) . . ?
C143 C142 C141 119.4(2) . . ?
C142 C143 C144 118.9(2) . . ?
C142 C143 C152 120.4(2) . . ?
C144 C143 C152 120.7(2) . . ?
C125 C144 C143 119.3(2) . . ?
C125 C144 C145 121.5(2) . . ?
C143 C144 C145 119.2(2) . . ?
C126 C145 C146 119.6(2) . . ?
C126 C145 C144 120.6(2) . . ?
C146 C145 C144 119.8(2) . . ?
C145 C146 C129 118.8(2) . . ?
C145 C146 C147 120.7(2) . . ?
C129 C146 C147 120.5(2) . . ?
C152 C147 C148 119.9(2) . . ?
C152 C147 C146 119.9(2) . . ?
C148 C147 C146 120.2(2) . . ?
C149 C148 C147 120.1(2) . . ?
C149 C148 C131 120.0(2) . . ?
C147 C148 C131 119.9(2) . . ?
C148 C149 C150 119.9(2) . . ?
C148 C149 C134 120.3(2) . . ?
C150 C149 C134 119.8(2) . . ?
C149 C150 C151 119.9(2) . . ?
C149 C150 C137 119.8(2) . . ?
C151 C150 C137 120.2(2) . . ?
C152 C151 C150 120.0(2) . . ?
C152 C151 C140 120.5(2) . . ?
C150 C151 C140 119.4(2) . . ?
C151 C152 C147 120.2(2) . . ?
C151 C152 C143 120.0(2) . . ?
C147 C152 C143 119.8(2) . . ?
C156 C153 C155 108.7(2) . . ?
C156 C153 C154 108.5(2) . . ?
C155 C153 C154 108.6(2) . . ?
C156 C153 C115 111.1(2) . . ?
C155 C153 C115 108.6(2) . . ?
C154 C153 C115 111.3(2) . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C155 H15D 109.5 . . ?
C153 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C153 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C153 C156 H15G 109.5 . . ?
C153 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C153 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C158 C157 C118 108.2(3) . . ?
C158 C157 C159 109.5(3) . . ?
C118 C157 C159 111.8(2) . . ?
C158 C157 C160 109.0(3) . . ?
C118 C157 C160 111.3(3) . . ?
C159 C157 C160 107.1(3) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C159 H15M 109.5 . . ?
C157 C159 H15N 109.5 . . ?
H15M C159 H15N 109.5 . . ?
C157 C159 H15O 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C164 C161 C162 107.9(4) . . ?
C164 C161 C163 109.0(4) . . ?
C162 C161 C163 108.3(4) . . ?
C164 C161 C121 111.7(3) . . ?
C162 C161 C121 107.6(4) . . ?
C163 C161 C121 112.1(4) . . ?
C167 C165 C166 107.7(4) . . ?
C167 C165 C168 108.8(5) . . ?
C166 C165 C168 107.8(4) . . ?
C167 C165 C124 109.8(4) . . ?
C166 C165 C124 112.5(4) . . ?
C168 C165 C124 110.1(5) . . ?
C127 C169 C171 112.6(2) . . ?
C127 C169 C172 109.3(2) . . ?
C171 C169 C172 108.1(2) . . ?
C127 C169 C170 108.3(2) . . ?
C171 C169 C170 107.8(3) . . ?
C172 C169 C170 110.8(3) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
N8 C201 C202 106.9(3) . . ?
N8 C201 C212 123.7(3) . . ?
C202 C201 C212 129.4(3) . . ?
N6 C202 C201 104.7(3) . . ?
N6 C202 H202 127.7 . . ?
C201 C202 H202 127.7 . . ?
N6 C203 C204 114.1(4) . . ?
N6 C203 H20A 108.7 . . ?
C204 C203 H20A 108.7 . . ?
N6 C203 H20B 108.7 . . ?
C204 C203 H20B 108.7 . . ?
H20A C203 H20B 107.6 . . ?
C209 C204 C205 117.3(5) . . ?
C209 C204 C203 119.1(5) . . ?
C205 C204 C203 123.6(4) . . ?
C206 C205 C204 122.0(5) . . ?
C206 C205 H205 119.0 . . ?
C204 C205 H205 119.0 . . ?
C207 C206 C205 117.1(5) . . ?
C207 C206 H206 121.4 . . ?
C205 C206 H206 121.4 . . ?
C208 C207 C206 121.1(6) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C207 C208 C209 120.5(6) . . ?
C207 C208 H208 119.7 . . ?
C209 C208 H208 119.7 . . ?
C204 C209 C208 121.8(6) . . ?
C204 C209 H209 119.1 . . ?
C208 C209 H209 119.1 . . ?
C212 C211 C230 121.3(3) . . ?
C212 C211 H211 119.4 . . ?
C230 C211 H211 119.4 . . ?
C211 C212 C213 120.0(3) . . ?
C211 C212 C201 120.5(3) . . ?
C213 C212 C201 119.4(3) . . ?
C232 C213 C212 120.3(3) . . ?
C232 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C233 C214 C215 122.3(3) . . ?
C233 C214 H214 118.9 . . ?
C215 C214 H214 118.9 . . ?
C216 C215 C214 117.2(3) . . ?
C216 C215 C253 122.5(3) . . ?
C214 C215 C253 120.1(3) . . ?
C235 C216 C215 122.9(3) . . ?
C235 C216 H216 118.6 . . ?
C215 C216 H216 118.6 . . ?
C218 C217 C236 122.1(3) . . ?
C218 C217 H217 118.9 . . ?
C236 C217 H217 118.9 . . ?
C219 C218 C217 117.7(3) . . ?
C219 C218 C257 122.8(2) . . ?
C217 C218 C257 119.4(3) . . ?
C218 C219 C238 123.2(3) . . ?
C218 C219 H219 118.4 . . ?
C238 C219 H219 118.4 . . ?
C221 C220 C239 122.2(3) . . ?
C221 C220 H220 118.9 . . ?
C239 C220 H220 118.9 . . ?
C222 C221 C220 118.0(3) . . ?
C222 C221 C261 119.1(4) . . ?
C220 C221 C261 122.6(3) . . ?
C222 C221 C461 126.4(4) . . ?
C220 C221 C461 114.9(4) . . ?
C221 C222 C241 122.7(3) . . ?
C221 C222 H222 118.6 . . ?
C241 C222 H222 118.6 . . ?
C224 C223 C242 122.9(3) . . ?
C224 C223 H223 118.6 . . ?
C242 C223 H223 118.6 . . ?
C225 C224 C223 117.0(3) . . ?
C225 C224 C465 123.4(4) . . ?
C223 C224 C465 119.4(4) . . ?
C225 C224 C265 120.6(4) . . ?
C223 C224 C265 122.3(4) . . ?
C224 C225 C244 123.0(3) . . ?
C224 C225 H225 118.5 . . ?
C244 C225 H225 118.5 . . ?
C227 C226 C245 122.7(4) . . ?
C227 C226 H226 118.6 . . ?
C245 C226 H226 118.6 . . ?
C228 C227 C226 117.8(3) . . ?
C228 C227 C469 116.1(5) . . ?
C226 C227 C469 125.7(5) . . ?
C228 C227 C269 124.5(3) . . ?
C226 C227 C269 117.2(4) . . ?
C227 C228 C229 122.3(3) . . ?
C227 C228 H228 118.9 . . ?
C229 C228 H228 118.9 . . ?
C228 C229 C246 119.0(3) . . ?
C228 C229 C230 121.5(3) . . ?
C246 C229 C230 119.4(3) . . ?
C211 C230 C231 118.4(3) . . ?
C211 C230 C229 122.3(3) . . ?
C231 C230 C229 119.2(3) . . ?
C232 C231 C230 119.6(3) . . ?
C232 C231 C248 120.4(3) . . ?
C230 C231 C248 120.0(3) . . ?
C213 C232 C231 119.1(3) . . ?
C213 C232 C233 121.2(3) . . ?
C231 C232 C233 119.6(3) . . ?
C214 C233 C234 119.8(3) . . ?
C214 C233 C232 121.5(3) . . ?
C234 C233 C232 118.7(3) . . ?
C235 C234 C233 118.5(3) . . ?
C235 C234 C249 121.2(2) . . ?
C233 C234 C249 120.3(3) . . ?
C216 C235 C234 119.1(3) . . ?
C216 C235 C236 122.3(3) . . ?
C234 C235 C236 118.6(3) . . ?
C217 C236 C237 119.2(2) . . ?
C217 C236 C235 121.0(3) . . ?
C237 C236 C235 119.8(3) . . ?
C236 C237 C238 119.3(3) . . ?
C236 C237 C250 120.5(2) . . ?
C238 C237 C250 120.0(3) . . ?
C219 C238 C237 118.4(3) . . ?
C219 C238 C239 121.7(3) . . ?
C237 C238 C239 119.7(3) . . ?
C220 C239 C240 118.7(3) . . ?
C220 C239 C238 121.4(3) . . ?
C240 C239 C238 119.7(3) . . ?
C241 C240 C239 119.6(3) . . ?
C241 C240 C251 120.6(3) . . ?
C239 C240 C251 119.8(3) . . ?
C222 C241 C240 118.7(3) . . ?
C222 C241 C242 121.4(3) . . ?
C240 C241 C242 119.8(3) . . ?
C223 C242 C243 119.1(3) . . ?
C223 C242 C241 121.4(3) . . ?
C243 C242 C241 119.5(3) . . ?
C242 C243 C244 119.1(3) . . ?
C242 C243 C252 120.3(3) . . ?
C244 C243 C252 120.6(3) . . ?
C225 C244 C243 118.9(3) . . ?
C225 C244 C245 121.8(3) . . ?
C243 C244 C245 119.2(3) . . ?
C226 C245 C246 118.6(3) . . ?
C226 C245 C244 121.9(3) . . ?
C246 C245 C244 119.5(3) . . ?
C245 C246 C229 119.3(3) . . ?
C245 C246 C247 120.7(3) . . ?
C229 C246 C247 119.9(3) . . ?
C248 C247 C252 120.1(3) . . ?
C248 C247 C246 120.1(3) . . ?
C252 C247 C246 119.7(3) . . ?
C247 C248 C249 120.7(3) . . ?
C247 C248 C231 120.0(3) . . ?
C249 C248 C231 119.2(3) . . ?
C250 C249 C248 119.2(3) . . ?
C250 C249 C234 120.2(3) . . ?
C248 C249 C234 120.5(3) . . ?
C251 C250 C249 120.1(3) . . ?
C251 C250 C237 120.3(2) . . ?
C249 C250 C237 119.5(3) . . ?
C250 C251 C252 120.1(3) . . ?
C250 C251 C240 120.3(3) . . ?
C252 C251 C240 119.6(3) . . ?
C247 C252 C251 119.6(3) . . ?
C247 C252 C243 120.1(3) . . ?
C251 C252 C243 120.2(3) . . ?
C215 C253 C254 108.3(3) . . ?
C215 C253 C256 112.4(3) . . ?
C254 C253 C256 109.0(3) . . ?
C215 C253 C255 110.8(3) . . ?
C254 C253 C255 108.9(3) . . ?
C256 C253 C255 107.3(3) . . ?
C253 C254 H25A 109.5 . . ?
C253 C254 H25B 109.5 . . ?
H25A C254 H25B 109.5 . . ?
C253 C254 H25C 109.5 . . ?
H25A C254 H25C 109.5 . . ?
H25B C254 H25C 109.5 . . ?
C253 C254 H45B 109.5 . . ?
H25A C254 H45B 141.1 . . ?
H25B C254 H45B 56.3 . . ?
H25C C254 H45B 56.3 . . ?
C253 C254 H45C 109.5 . . ?
H25A C254 H45C 56.3 . . ?
H25B C254 H45C 141.1 . . ?
H25C C254 H45C 56.3 . . ?
H45B C254 H45C 109.5 . . ?
C253 C254 H45A 109.5 . . ?
H25A C254 H45A 56.3 . . ?
H25B C254 H45A 56.3 . . ?
H25C C254 H45A 141.1 . . ?
H45B C254 H45A 109.5 . . ?
H45C C254 H45A 109.5 . . ?
C253 C255 H25G 109.5 . . ?
C253 C255 H25H 109.5 . . ?
H25G C255 H25H 109.5 . . ?
C253 C255 H25I 109.5 . . ?
H25G C255 H25I 109.5 . . ?
H25H C255 H25I 109.5 . . ?
C253 C255 H45H 109.5 . . ?
H25G C255 H45H 141.1 . . ?
H25H C255 H45H 56.3 . . ?
H25I C255 H45H 56.3 . . ?
C253 C255 H45I 109.5 . . ?
H25G C255 H45I 56.3 . . ?
H25H C255 H45I 141.1 . . ?
H25I C255 H45I 56.3 . . ?
H45H C255 H45I 109.5 . . ?
C253 C255 H45G 109.5 . . ?
H25G C255 H45G 56.3 . . ?
H25H C255 H45G 56.3 . . ?
H25I C255 H45G 141.1 . . ?
H45H C255 H45G 109.5 . . ?
H45I C255 H45G 109.5 . . ?
C253 C256 H25D 109.5 . . ?
C253 C256 H25F 109.5 . . ?
H25D C256 H25F 109.5 . . ?
C253 C256 H25E 109.5 . . ?
H25D C256 H25E 109.5 . . ?
H25F C256 H25E 109.5 . . ?
C253 C256 H45E 109.5 . . ?
H25D C256 H45E 141.1 . . ?
H25F C256 H45E 56.3 . . ?
H25E C256 H45E 56.3 . . ?
C253 C256 H45D 109.5 . . ?
H25D C256 H45D 56.3 . . ?
H25F C256 H45D 141.1 . . ?
H25E C256 H45D 56.3 . . ?
H45E C256 H45D 109.5 . . ?
C253 C256 H45F 109.5 . . ?
H25D C256 H45F 56.3 . . ?
H25F C256 H45F 56.3 . . ?
H25E C256 H45F 141.1 . . ?
H45E C256 H45F 109.5 . . ?
H45D C256 H45F 109.5 . . ?
C259 C257 C218 111.1(3) . . ?
C259 C257 C260 107.8(3) . . ?
C218 C257 C260 111.1(3) . . ?
C259 C257 C258 109.0(3) . . ?
C218 C257 C258 108.7(3) . . ?
C260 C257 C258 109.1(3) . . ?
C257 C258 H25L 109.5 . . ?
C257 C258 H25J 109.5 . . ?
H25L C258 H25J 109.5 . . ?
C257 C258 H25K 109.5 . . ?
H25L C258 H25K 109.5 . . ?
H25J C258 H25K 109.5 . . ?
C257 C259 H25N 109.5 . . ?
C257 C259 H25O 109.5 . . ?
H25N C259 H25O 109.5 . . ?
C257 C259 H25M 109.5 . . ?
H25N C259 H25M 109.5 . . ?
H25O C259 H25M 109.5 . . ?
C257 C260 H26A 109.5 . . ?
C257 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
C257 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C263 C261 C262 109.7(4) . . ?
C263 C261 C264 108.0(4) . . ?
C262 C261 C264 107.5(4) . . ?
C263 C261 C221 104.7(4) . . ?
C262 C261 C221 109.8(4) . . ?
C264 C261 C221 116.9(4) . . ?
C224 C265 C267 107.6(5) . . ?
C224 C265 C266 113.3(6) . . ?
C267 C265 C266 108.4(5) . . ?
C224 C265 C268 111.2(5) . . ?
C267 C265 C268 108.3(5) . . ?
C266 C265 C268 108.0(5) . . ?
C272 C269 C271 108.8(4) . . ?
C272 C269 C270 108.2(4) . . ?
C271 C269 C270 108.3(4) . . ?
C272 C269 C227 113.4(4) . . ?
C271 C269 C227 107.8(5) . . ?
C270 C269 C227 110.3(4) . . ?
C364 C361 C362 111.0(8) . . ?
C364 C361 C363 110.3(7) . . ?
C362 C361 C363 108.0(8) . . ?
C364 C361 C121 113.4(9) . . ?
C362 C361 C121 106.2(8) . . ?
C363 C361 C121 107.7(9) . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
H36A C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
H36D C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C364 H36G 109.5 . . ?
C361 C364 H36H 109.5 . . ?
H36G C364 H36H 109.5 . . ?
C361 C364 H36I 109.5 . . ?
H36G C364 H36I 109.5 . . ?
H36H C364 H36I 109.5 . . ?
C366 C365 C368 109.8(5) . . ?
C366 C365 C367 109.6(5) . . ?
C368 C365 C367 109.3(5) . . ?
C366 C365 C124 108.1(5) . . ?
C368 C365 C124 108.4(5) . . ?
C367 C365 C124 111.6(5) . . ?
C365 C366 H36J 109.5 . . ?
C365 C366 H36K 109.5 . . ?
H36J C366 H36K 109.5 . . ?
C365 C366 H36L 109.5 . . ?
H36J C366 H36L 109.5 . . ?
H36K C366 H36L 109.5 . . ?
C365 C367 H36M 109.5 . . ?
C365 C367 H36N 109.5 . . ?
H36M C367 H36N 109.5 . . ?
C365 C367 H36O 109.5 . . ?
H36M C367 H36O 109.5 . . ?
H36N C367 H36O 109.5 . . ?
C365 C368 H36P 109.5 . . ?
C365 C368 H36Q 109.5 . . ?
H36P C368 H36Q 109.5 . . ?
C365 C368 H36R 109.5 . . ?
H36P C368 H36R 109.5 . . ?
H36Q C368 H36R 109.5 . . ?
C404 C403 N6 98.0(6) . . ?
C404 C403 H40A 112.2 . . ?
N6 C403 H40A 112.2 . . ?
C404 C403 H40B 112.2 . . ?
N6 C403 H40B 112.2 . . ?
H40A C403 H40B 109.8 . . ?
C405 C404 C409 119.2(9) . . ?
C405 C404 C403 119.8(9) . . ?
C409 C404 C403 120.9(7) . . ?
C406 C405 C404 121.1(11) . . ?
C406 C405 H405 119.4 . . ?
C404 C405 H405 119.5 . . ?
C405 C406 C407 120.8(12) . . ?
C405 C406 H406 119.6 . . ?
C407 C406 H406 119.6 . . ?
C406 C407 C408 119.1(11) . . ?
C406 C407 H407 120.5 . . ?
C408 C407 H407 120.5 . . ?
C409 C408 C407 116.8(10) . . ?
C409 C408 H408 121.6 . . ?
C407 C408 H408 121.6 . . ?
C408 C409 C404 122.6(8) . . ?
C408 C409 H409 118.7 . . ?
C404 C409 H409 118.7 . . ?
C464 C461 C462 110.6(5) . . ?
C464 C461 C463 110.5(6) . . ?
C462 C461 C463 108.4(5) . . ?
C464 C461 C221 105.5(6) . . ?
C462 C461 C221 108.0(6) . . ?
C463 C461 C221 113.8(6) . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
H46A C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
H46D C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C461 C464 H46G 109.5 . . ?
C461 C464 H46H 109.5 . . ?
H46G C464 H46H 109.5 . . ?
C461 C464 H46I 109.5 . . ?
H46G C464 H46I 109.5 . . ?
H46H C464 H46I 109.5 . . ?
C224 C465 C467 110.5(6) . . ?
C224 C465 C466 108.9(7) . . ?
C467 C465 C466 109.3(5) . . ?
C224 C465 C468 110.3(7) . . ?
C467 C465 C468 109.0(5) . . ?
C466 C465 C468 108.9(5) . . ?
C465 C466 H46J 109.5 . . ?
C465 C466 H46K 109.5 . . ?
H46J C466 H46K 109.5 . . ?
C465 C466 H46L 109.5 . . ?
H46J C466 H46L 109.5 . . ?
H46K C466 H46L 109.5 . . ?
C465 C467 H46M 109.5 . . ?
C465 C467 H46N 109.5 . . ?
H46M C467 H46N 109.5 . . ?
C465 C467 H46O 109.5 . . ?
H46M C467 H46O 109.5 . . ?
H46N C467 H46O 109.5 . . ?
C465 C468 H46P 109.5 . . ?
C465 C468 H46Q 109.5 . . ?
H46P C468 H46Q 109.5 . . ?
C465 C468 H46R 109.5 . . ?
H46P C468 H46R 109.5 . . ?
H46Q C468 H46R 109.5 . . ?
C471 C469 C472 110.4(6) . . ?
C471 C469 C470 110.0(6) . . ?
C472 C469 C470 109.9(6) . . ?
C471 C469 C227 110.2(8) . . ?
C472 C469 C227 101.5(6) . . ?
C470 C469 C227 114.5(7) . . ?
C469 C470 H47A 109.5 . . ?
C469 C470 H47B 109.5 . . ?
H47A C470 H47B 109.5 . . ?
C469 C470 H47C 109.5 . . ?
H47A C470 H47C 109.5 . . ?
H47B C470 H47C 109.5 . . ?
C469 C471 H47D 109.5 . . ?
C469 C471 H47E 109.5 . . ?
H47D C471 H47E 109.5 . . ?
C469 C471 H47F 109.5 . . ?
H47D C471 H47F 109.5 . . ?
H47E C471 H47F 109.5 . . ?
C469 C472 H47G 109.5 . . ?
C469 C472 H47H 109.5 . . ?
H47G C472 H47H 109.5 . . ?
C469 C472 H47I 109.5 . . ?
H47G C472 H47I 109.5 . . ?
H47H C472 H47I 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
C102 N1 N2 N3 0.0(3) . . . . ?
C103 N1 N2 N3 -177.6(2) . . . . ?
N1 N2 N3 C101 0.1(3) . . . . ?
N1 N2 N3 Pd1 -171.02(16) . . . . ?
Br1 Pd1 N3 N2 -71.48(19) . . . . ?
Br2 Pd1 N3 N2 106.24(19) . . . . ?
Br1 Pd1 N3 C101 118.9(2) . . . . ?
Br2 Pd1 N3 C101 -63.4(2) . . . . ?
C202 N6 N7 N8 0.7(4) . . . . ?
C203 N6 N7 N8 163.0(3) . . . . ?
C403 N6 N7 N8 -170.1(4) . . . . ?
N6 N7 N8 C201 -0.5(3) . . . . ?
N6 N7 N8 Pd2 -157.4(2) . . . . ?
Br4 Pd2 N8 N7 79.0(2) . . . . ?
Br3 Pd2 N8 N7 -103.0(2) . . . . ?
Br4 Pd2 N8 C201 -75.2(2) . . . . ?
Br3 Pd2 N8 C201 102.7(2) . . . . ?
C22 N4 C21 N5 0.2(3) . . . . ?
C28 N4 C21 N5 177.6(3) . . . . ?
C22 N4 C21 Pd1 -178.5(2) . . . . ?
C28 N4 C21 Pd1 -1.1(4) . . . . ?
C27 N5 C21 N4 -0.7(3) . . . . ?
C31 N5 C21 N4 -178.7(2) . . . . ?
C27 N5 C21 Pd1 178.06(19) . . . . ?
C31 N5 C21 Pd1 0.0(4) . . . . ?
Br1 Pd1 C21 N4 81.2(2) . . . . ?
Br2 Pd1 C21 N4 -96.4(2) . . . . ?
Br1 Pd1 C21 N5 -97.3(2) . . . . ?
Br2 Pd1 C21 N5 85.2(2) . . . . ?
C21 N4 C22 C23 -179.4(3) . . . . ?
C28 N4 C22 C23 3.2(5) . . . . ?
C21 N4 C22 C27 0.3(3) . . . . ?
C28 N4 C22 C27 -177.1(3) . . . . ?
N4 C22 C23 C24 -179.4(3) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C21 N5 C27 C22 0.8(3) . . . . ?
C31 N5 C27 C22 178.8(3) . . . . ?
C21 N5 C27 C26 -179.9(3) . . . . ?
C31 N5 C27 C26 -2.0(5) . . . . ?
C23 C22 C27 N5 179.1(3) . . . . ?
N4 C22 C27 N5 -0.7(3) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
N4 C22 C27 C26 180.0(3) . . . . ?
C25 C26 C27 N5 -179.6(3) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C21 N4 C28 C29 -118.2(3) . . . . ?
C22 N4 C28 C29 58.8(4) . . . . ?
C21 N4 C28 C30 114.9(3) . . . . ?
C22 N4 C28 C30 -68.1(4) . . . . ?
C21 N5 C31 C32 118.6(3) . . . . ?
C27 N5 C31 C32 -59.0(4) . . . . ?
C21 N5 C31 C33 -115.3(3) . . . . ?
C27 N5 C31 C33 67.0(4) . . . . ?
C42 N9 C41 N10 0.9(4) . . . . ?
C48 N9 C41 N10 -173.9(3) . . . . ?
C42 N9 C41 Pd2 179.0(2) . . . . ?
C48 N9 C41 Pd2 4.2(5) . . . . ?
C47 N10 C41 N9 -0.1(4) . . . . ?
C51 N10 C41 N9 -179.3(3) . . . . ?
C47 N10 C41 Pd2 -178.4(2) . . . . ?
C51 N10 C41 Pd2 2.4(5) . . . . ?
Br4 Pd2 C41 N9 -88.6(3) . . . . ?
Br3 Pd2 C41 N9 93.1(3) . . . . ?
Br4 Pd2 C41 N10 89.3(3) . . . . ?
Br3 Pd2 C41 N10 -89.0(3) . . . . ?
C41 N9 C42 C47 -1.3(4) . . . . ?
C48 N9 C42 C47 173.0(4) . . . . ?
C41 N9 C42 C43 178.9(4) . . . . ?
C48 N9 C42 C43 -6.8(7) . . . . ?
C47 C42 C43 C44 0.7(5) . . . . ?
N9 C42 C43 C44 -179.5(3) . . . . ?
C42 C43 C44 C45 -2.1(6) . . . . ?
C43 C44 C45 C46 1.8(7) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C43 C42 C47 N10 -179.0(3) . . . . ?
N9 C42 C47 N10 1.2(4) . . . . ?
C43 C42 C47 C46 1.0(6) . . . . ?
N9 C42 C47 C46 -178.8(3) . . . . ?
C41 N10 C47 C42 -0.7(4) . . . . ?
C51 N10 C47 C42 178.5(4) . . . . ?
C41 N10 C47 C46 179.4(4) . . . . ?
C51 N10 C47 C46 -1.5(7) . . . . ?
C45 C46 C47 C42 -1.3(6) . . . . ?
C45 C46 C47 N10 178.6(4) . . . . ?
C41 N9 C48 C49 -118.5(5) . . . . ?
C42 N9 C48 C49 67.9(6) . . . . ?
C41 N9 C48 C50 109.9(4) . . . . ?
C42 N9 C48 C50 -63.7(6) . . . . ?
C41 N10 C51 C53 -115.1(4) . . . . ?
C47 N10 C51 C53 65.8(5) . . . . ?
C41 N10 C51 C52 115.3(4) . . . . ?
C47 N10 C51 C52 -63.7(5) . . . . ?
N2 N3 C101 C102 -0.1(3) . . . . ?
Pd1 N3 C101 C102 170.61(17) . . . . ?
N2 N3 C101 C112 176.3(2) . . . . ?
Pd1 N3 C101 C112 -13.0(4) . . . . ?
N2 N1 C102 C101 -0.1(3) . . . . ?
C103 N1 C102 C101 177.3(2) . . . . ?
N3 C101 C102 N1 0.1(3) . . . . ?
C112 C101 C102 N1 -176.0(2) . . . . ?
N2 N1 C103 C104 -128.7(3) . . . . ?
C102 N1 C103 C104 54.1(4) . . . . ?
N1 C103 C104 C105 -115.7(3) . . . . ?
N1 C103 C104 C109 65.6(4) . . . . ?
C109 C104 C105 C106 -0.7(5) . . . . ?
C103 C104 C105 C106 -179.4(3) . . . . ?
C104 C105 C106 C107 0.8(6) . . . . ?
C105 C106 C107 C108 -0.4(6) . . . . ?
C106 C107 C108 C109 -0.2(5) . . . . ?
C105 C104 C109 C108 0.1(5) . . . . ?
C103 C104 C109 C108 178.9(3) . . . . ?
C107 C108 C109 C104 0.3(5) . . . . ?
C130 C111 C112 C113 0.0(4) . . . . ?
C130 C111 C112 C101 178.5(3) . . . . ?
N3 C101 C112 C113 -58.0(4) . . . . ?
C102 C101 C112 C113 117.6(3) . . . . ?
N3 C101 C112 C111 123.5(3) . . . . ?
C102 C101 C112 C111 -60.9(4) . . . . ?
C111 C112 C113 C132 2.0(4) . . . . ?
C101 C112 C113 C132 -176.6(2) . . . . ?
C133 C114 C115 C116 3.2(4) . . . . ?
C133 C114 C115 C153 -171.4(3) . . . . ?
C114 C115 C116 C135 -1.8(4) . . . . ?
C153 C115 C116 C135 173.0(2) . . . . ?
C136 C117 C118 C119 1.1(5) . . . . ?
C136 C117 C118 C157 -173.6(3) . . . . ?
C117 C118 C119 C138 -1.1(5) . . . . ?
C157 C118 C119 C138 173.7(3) . . . . ?
C139 C120 C121 C122 2.6(6) . . . . ?
C139 C120 C121 C361 -171.3(8) . . . . ?
C139 C120 C121 C161 -175.2(4) . . . . ?
C120 C121 C122 C141 -2.7(6) . . . . ?
C361 C121 C122 C141 172.1(7) . . . . ?
C161 C121 C122 C141 174.9(4) . . . . ?
C142 C123 C124 C125 0.8(5) . . . . ?
C142 C123 C124 C365 179.7(4) . . . . ?
C142 C123 C124 C165 -179.5(4) . . . . ?
C123 C124 C125 C144 0.3(5) . . . . ?
C365 C124 C125 C144 -178.6(4) . . . . ?
C165 C124 C125 C144 -179.4(4) . . . . ?
C145 C126 C127 C128 1.1(4) . . . . ?
C145 C126 C127 C169 -177.0(3) . . . . ?
C126 C127 C128 C129 -1.3(4) . . . . ?
C169 C127 C128 C129 176.9(3) . . . . ?
C127 C128 C129 C146 0.4(4) . . . . ?
C127 C128 C129 C130 -175.8(3) . . . . ?
C112 C111 C130 C131 -1.3(4) . . . . ?
C112 C111 C130 C129 176.0(3) . . . . ?
C128 C129 C130 C111 -1.9(4) . . . . ?
C146 C129 C130 C111 -178.1(3) . . . . ?
C128 C129 C130 C131 175.3(3) . . . . ?
C146 C129 C130 C131 -0.9(4) . . . . ?
C111 C130 C131 C132 0.6(4) . . . . ?
C129 C130 C131 C132 -176.6(2) . . . . ?
C111 C130 C131 C148 179.3(2) . . . . ?
C129 C130 C131 C148 2.0(4) . . . . ?
C112 C113 C132 C131 -2.6(4) . . . . ?
C112 C113 C132 C133 178.7(2) . . . . ?
C130 C131 C132 C113 1.3(4) . . . . ?
C148 C131 C132 C113 -177.4(2) . . . . ?
C130 C131 C132 C133 -180.0(2) . . . . ?
C148 C131 C132 C133 1.3(4) . . . . ?
C115 C114 C133 C134 -2.1(4) . . . . ?
C115 C114 C133 C132 176.0(2) . . . . ?
C113 C132 C133 C114 0.7(4) . . . . ?
C131 C132 C133 C114 -178.0(2) . . . . ?
C113 C132 C133 C134 178.8(2) . . . . ?
C131 C132 C133 C134 0.1(4) . . . . ?
C114 C133 C134 C135 -0.6(4) . . . . ?
C132 C133 C134 C135 -178.7(2) . . . . ?
C114 C133 C134 C149 176.4(2) . . . . ?
C132 C133 C134 C149 -1.7(4) . . . . ?
C115 C116 C135 C134 -0.8(4) . . . . ?
C115 C116 C135 C136 -177.4(3) . . . . ?
C133 C134 C135 C116 2.0(4) . . . . ?
C149 C134 C135 C116 -175.0(2) . . . . ?
C133 C134 C135 C136 178.6(2) . . . . ?
C149 C134 C135 C136 1.6(4) . . . . ?
C118 C117 C136 C137 -1.5(5) . . . . ?
C118 C117 C136 C135 175.0(3) . . . . ?
C116 C135 C136 C117 -3.6(4) . . . . ?
C134 C135 C136 C117 179.9(3) . . . . ?
C116 C135 C136 C137 172.9(3) . . . . ?
C134 C135 C136 C137 -3.6(4) . . . . ?
C117 C136 C137 C138 1.9(4) . . . . ?
C135 C136 C137 C138 -174.7(3) . . . . ?
C117 C136 C137 C150 179.8(3) . . . . ?
C135 C136 C137 C150 3.2(4) . . . . ?
C118 C119 C138 C137 1.5(5) . . . . ?
C118 C119 C138 C139 -174.8(3) . . . . ?
C136 C137 C138 C119 -1.8(5) . . . . ?
C150 C137 C138 C119 -179.8(3) . . . . ?
C136 C137 C138 C139 174.6(3) . . . . ?
C150 C137 C138 C139 -3.4(4) . . . . ?
C121 C120 C139 C140 0.6(6) . . . . ?
C121 C120 C139 C138 176.1(4) . . . . ?
C119 C138 C139 C120 6.3(5) . . . . ?
C137 C138 C139 C120 -170.1(3) . . . . ?
C119 C138 C139 C140 -178.3(3) . . . . ?
C137 C138 C139 C140 5.4(5) . . . . ?
C120 C139 C140 C141 -3.5(5) . . . . ?
C138 C139 C140 C141 -179.1(3) . . . . ?
C120 C139 C140 C151 172.1(3) . . . . ?
C138 C139 C140 C151 -3.4(5) . . . . ?
C121 C122 C141 C140 -0.3(6) . . . . ?
C121 C122 C141 C142 -177.2(4) . . . . ?
C139 C140 C141 C122 3.4(5) . . . . ?
C151 C140 C141 C122 -172.3(3) . . . . ?
C139 C140 C141 C142 -179.6(3) . . . . ?
C151 C140 C141 C142 4.7(4) . . . . ?
C124 C123 C142 C143 -2.2(5) . . . . ?
C124 C123 C142 C141 176.7(3) . . . . ?
C122 C141 C142 C123 -6.7(5) . . . . ?
C140 C141 C142 C123 176.3(3) . . . . ?
C122 C141 C142 C143 172.2(3) . . . . ?
C140 C141 C142 C143 -4.8(4) . . . . ?
C123 C142 C143 C144 2.5(4) . . . . ?
C141 C142 C143 C144 -176.4(3) . . . . ?
C123 C142 C143 C152 -179.5(3) . . . . ?
C141 C142 C143 C152 1.6(4) . . . . ?
C124 C125 C144 C143 0.1(4) . . . . ?
C124 C125 C144 C145 -178.2(3) . . . . ?
C142 C143 C144 C125 -1.5(4) . . . . ?
C152 C143 C144 C125 -179.5(3) . . . . ?
C142 C143 C144 C145 176.8(3) . . . . ?
C152 C143 C144 C145 -1.2(4) . . . . ?
C127 C126 C145 C146 -0.1(4) . . . . ?
C127 C126 C145 C144 176.1(3) . . . . ?
C125 C144 C145 C126 2.7(4) . . . . ?
C143 C144 C145 C126 -175.6(3) . . . . ?
C125 C144 C145 C146 178.9(3) . . . . ?
C143 C144 C145 C146 0.6(4) . . . . ?
C126 C145 C146 C129 -0.8(4) . . . . ?
C144 C145 C146 C129 -177.1(2) . . . . ?
C126 C145 C146 C147 176.2(2) . . . . ?
C144 C145 C146 C147 -0.1(4) . . . . ?
C128 C129 C146 C145 0.7(4) . . . . ?
C130 C129 C146 C145 177.0(2) . . . . ?
C128 C129 C146 C147 -176.3(2) . . . . ?
C130 C129 C146 C147 0.0(4) . . . . ?
C145 C146 C147 C152 0.0(4) . . . . ?
C129 C146 C147 C152 177.0(2) . . . . ?
C145 C146 C147 C148 -177.2(2) . . . . ?
C129 C146 C147 C148 -0.2(4) . . . . ?
C152 C147 C148 C149 1.7(4) . . . . ?
C146 C147 C148 C149 178.9(2) . . . . ?
C152 C147 C148 C131 -175.9(2) . . . . ?
C146 C147 C148 C131 1.3(4) . . . . ?
C130 C131 C148 C149 -179.8(2) . . . . ?
C132 C131 C148 C149 -1.1(4) . . . . ?
C130 C131 C148 C147 -2.2(4) . . . . ?
C132 C131 C148 C147 176.4(2) . . . . ?
C147 C148 C149 C150 0.0(4) . . . . ?
C131 C148 C149 C150 177.6(2) . . . . ?
C147 C148 C149 C134 -178.0(2) . . . . ?
C131 C148 C149 C134 -0.5(4) . . . . ?
C133 C134 C149 C148 1.9(4) . . . . ?
C135 C134 C149 C148 178.9(2) . . . . ?
C133 C134 C149 C150 -176.1(2) . . . . ?
C135 C134 C149 C150 0.8(4) . . . . ?
C148 C149 C150 C151 -1.5(4) . . . . ?
C134 C149 C150 C151 176.5(2) . . . . ?
C148 C149 C150 C137 -179.4(2) . . . . ?
C134 C149 C150 C137 -1.3(4) . . . . ?
C136 C137 C150 C149 -0.8(4) . . . . ?
C138 C137 C150 C149 177.1(3) . . . . ?
C136 C137 C150 C151 -178.6(3) . . . . ?
C138 C137 C150 C151 -0.7(4) . . . . ?
C149 C150 C151 C152 1.4(4) . . . . ?
C137 C150 C151 C152 179.2(2) . . . . ?
C149 C150 C151 C140 -175.0(3) . . . . ?
C137 C150 C151 C140 2.8(4) . . . . ?
C139 C140 C151 C152 -177.1(3) . . . . ?
C141 C140 C151 C152 -1.4(4) . . . . ?
C139 C140 C151 C150 -0.6(4) . . . . ?
C141 C140 C151 C150 175.0(3) . . . . ?
C150 C151 C152 C147 0.3(4) . . . . ?
C140 C151 C152 C147 176.7(2) . . . . ?
C150 C151 C152 C143 -178.2(2) . . . . ?
C140 C151 C152 C143 -1.8(4) . . . . ?
C148 C147 C152 C151 -1.8(4) . . . . ?
C146 C147 C152 C151 -179.0(2) . . . . ?
C148 C147 C152 C143 176.6(2) . . . . ?
C146 C147 C152 C143 -0.6(4) . . . . ?
C142 C143 C152 C151 1.6(4) . . . . ?
C144 C143 C152 C151 179.6(2) . . . . ?
C142 C143 C152 C147 -176.8(3) . . . . ?
C144 C143 C152 C147 1.2(4) . . . . ?
C114 C115 C153 C156 -128.9(3) . . . . ?
C116 C115 C153 C156 56.5(3) . . . . ?
C114 C115 C153 C155 111.6(3) . . . . ?
C116 C115 C153 C155 -62.9(3) . . . . ?
C114 C115 C153 C154 -7.9(4) . . . . ?
C116 C115 C153 C154 177.6(3) . . . . ?
C117 C118 C157 C158 109.5(4) . . . . ?
C119 C118 C157 C158 -65.0(4) . . . . ?
C117 C118 C157 C159 -11.2(5) . . . . ?
C119 C118 C157 C159 174.3(3) . . . . ?
C117 C118 C157 C160 -130.8(4) . . . . ?
C119 C118 C157 C160 54.7(5) . . . . ?
C122 C121 C161 C164 1.2(7) . . . . ?
C120 C121 C161 C164 178.8(5) . . . . ?
C361 C121 C161 C164 16(3) . . . . ?
C122 C121 C161 C162 -117.1(5) . . . . ?
C120 C121 C161 C162 60.5(5) . . . . ?
C361 C121 C161 C162 -103(3) . . . . ?
C122 C121 C161 C163 123.9(5) . . . . ?
C120 C121 C161 C163 -58.5(6) . . . . ?
C361 C121 C161 C163 138(3) . . . . ?
C123 C124 C165 C167 -117.8(5) . . . . ?
C125 C124 C165 C167 61.9(6) . . . . ?
C365 C124 C165 C167 -101(11) . . . . ?
C123 C124 C165 C166 2.1(7) . . . . ?
C125 C124 C165 C166 -178.1(4) . . . . ?
C365 C124 C165 C166 19(10) . . . . ?
C123 C124 C165 C168 122.4(5) . . . . ?
C125 C124 C165 C168 -57.9(6) . . . . ?
C365 C124 C165 C168 139(11) . . . . ?
C126 C127 C169 C171 -3.3(4) . . . . ?
C128 C127 C169 C171 178.6(3) . . . . ?
C126 C127 C169 C172 -123.4(3) . . . . ?
C128 C127 C169 C172 58.5(3) . . . . ?
C126 C127 C169 C170 115.8(3) . . . . ?
C128 C127 C169 C170 -62.3(4) . . . . ?
N7 N8 C201 C202 0.1(4) . . . . ?
Pd2 N8 C201 C202 156.9(2) . . . . ?
N7 N8 C201 C212 -178.5(3) . . . . ?
Pd2 N8 C201 C212 -21.6(4) . . . . ?
N7 N6 C202 C201 -0.6(4) . . . . ?
C203 N6 C202 C201 -162.4(3) . . . . ?
C403 N6 C202 C201 167.7(6) . . . . ?
N8 C201 C202 N6 0.3(4) . . . . ?
C212 C201 C202 N6 178.8(3) . . . . ?
N7 N6 C203 C204 -91.2(4) . . . . ?
C202 N6 C203 C204 69.0(4) . . . . ?
C403 N6 C203 C204 -170.1(12) . . . . ?
N6 C203 C204 C209 -169.3(5) . . . . ?
N6 C203 C204 C205 9.6(6) . . . . ?
C209 C204 C205 C206 0.1(8) . . . . ?
C203 C204 C205 C206 -178.8(4) . . . . ?
C204 C205 C206 C207 -0.1(8) . . . . ?
C205 C206 C207 C208 1.9(10) . . . . ?
C206 C207 C208 C209 -3.7(13) . . . . ?
C205 C204 C209 C208 -1.9(11) . . . . ?
C203 C204 C209 C208 177.1(7) . . . . ?
C207 C208 C209 C204 3.7(14) . . . . ?
C230 C211 C212 C213 -5.9(5) . . . . ?
C230 C211 C212 C201 172.1(3) . . . . ?
N8 C201 C212 C211 122.8(4) . . . . ?
C202 C201 C212 C211 -55.5(5) . . . . ?
N8 C201 C212 C213 -59.3(4) . . . . ?
C202 C201 C212 C213 122.5(4) . . . . ?
C211 C212 C213 C232 6.7(5) . . . . ?
C201 C212 C213 C232 -171.3(3) . . . . ?
C233 C214 C215 C216 2.0(4) . . . . ?
C233 C214 C215 C253 -173.4(3) . . . . ?
C214 C215 C216 C235 -4.2(5) . . . . ?
C253 C215 C216 C235 171.1(3) . . . . ?
C236 C217 C218 C219 2.1(5) . . . . ?
C236 C217 C218 C257 -173.0(3) . . . . ?
C217 C218 C219 C238 -3.3(5) . . . . ?
C257 C218 C219 C238 171.7(3) . . . . ?
C239 C220 C221 C222 1.2(7) . . . . ?
C239 C220 C221 C261 -171.9(4) . . . . ?
C239 C220 C221 C461 172.2(5) . . . . ?
C220 C221 C222 C241 0.8(7) . . . . ?
C261 C221 C222 C241 174.2(4) . . . . ?
C461 C221 C222 C241 -169.0(5) . . . . ?
C242 C223 C224 C225 0.7(6) . . . . ?
C242 C223 C224 C465 177.5(5) . . . . ?
C242 C223 C224 C265 -177.2(4) . . . . ?
C223 C224 C225 C244 -0.5(6) . . . . ?
C465 C224 C225 C244 -177.0(5) . . . . ?
C265 C224 C225 C244 177.5(4) . . . . ?
C245 C226 C227 C228 2.8(6) . . . . ?
C245 C226 C227 C469 -170.9(5) . . . . ?
C245 C226 C227 C269 175.4(4) . . . . ?
C226 C227 C228 C229 -0.8(5) . . . . ?
C469 C227 C228 C229 173.5(4) . . . . ?
C269 C227 C228 C229 -172.8(4) . . . . ?
C227 C228 C229 C246 -3.2(5) . . . . ?
C227 C228 C229 C230 175.8(3) . . . . ?
C212 C211 C230 C231 -3.1(5) . . . . ?
C212 C211 C230 C229 -179.2(3) . . . . ?
C228 C229 C230 C211 -16.2(5) . . . . ?
C246 C229 C230 C211 162.8(3) . . . . ?
C228 C229 C230 C231 167.8(3) . . . . ?
C246 C229 C230 C231 -13.2(4) . . . . ?
C211 C230 C231 C232 11.4(4) . . . . ?
C229 C230 C231 C232 -172.4(3) . . . . ?
C211 C230 C231 C248 -165.9(3) . . . . ?
C229 C230 C231 C248 10.3(4) . . . . ?
C212 C213 C232 C231 1.6(4) . . . . ?
C212 C213 C232 C233 177.9(3) . . . . ?
C230 C231 C232 C213 -10.6(4) . . . . ?
C248 C231 C232 C213 166.6(3) . . . . ?
C230 C231 C232 C233 173.0(3) . . . . ?
C248 C231 C232 C233 -9.8(4) . . . . ?
C215 C214 C233 C234 2.5(4) . . . . ?
C215 C214 C233 C232 -178.2(3) . . . . ?
C213 C232 C233 C214 17.7(4) . . . . ?
C231 C232 C233 C214 -166.0(3) . . . . ?
C213 C232 C233 C234 -163.0(3) . . . . ?
C231 C232 C233 C234 13.4(4) . . . . ?
C214 C233 C234 C235 -4.8(4) . . . . ?
C232 C233 C234 C235 175.8(3) . . . . ?
C214 C233 C234 C249 172.9(3) . . . . ?
C232 C233 C234 C249 -6.5(4) . . . . ?
C215 C216 C235 C234 1.8(5) . . . . ?
C215 C216 C235 C236 -176.6(3) . . . . ?
C233 C234 C235 C216 2.7(4) . . . . ?
C249 C234 C235 C216 -174.9(3) . . . . ?
C233 C234 C235 C236 -178.8(3) . . . . ?
C249 C234 C235 C236 3.5(4) . . . . ?
C218 C217 C236 C237 0.4(5) . . . . ?
C218 C217 C236 C235 177.9(3) . . . . ?
C216 C235 C236 C217 0.5(4) . . . . ?
C234 C235 C236 C217 -177.9(3) . . . . ?
C216 C235 C236 C237 177.9(3) . . . . ?
C234 C235 C236 C237 -0.5(4) . . . . ?
C217 C236 C237 C238 -1.9(4) . . . . ?
C235 C236 C237 C238 -179.4(3) . . . . ?
C217 C236 C237 C250 174.4(3) . . . . ?
C235 C236 C237 C250 -3.1(4) . . . . ?
C218 C219 C238 C237 1.9(5) . . . . ?
C218 C219 C238 C239 -174.1(3) . . . . ?
C236 C237 C238 C219 0.8(4) . . . . ?
C250 C237 C238 C219 -175.5(3) . . . . ?
C236 C237 C238 C239 176.9(3) . . . . ?
C250 C237 C238 C239 0.6(5) . . . . ?
C221 C220 C239 C240 -1.8(6) . . . . ?
C221 C220 C239 C238 174.3(4) . . . . ?
C219 C238 C239 C220 -3.7(5) . . . . ?
C237 C238 C239 C220 -179.6(3) . . . . ?
C219 C238 C239 C240 172.4(3) . . . . ?
C237 C238 C239 C240 -3.5(5) . . . . ?
C220 C239 C240 C241 0.4(5) . . . . ?
C238 C239 C240 C241 -175.8(3) . . . . ?
C220 C239 C240 C251 179.7(3) . . . . ?
C238 C239 C240 C251 3.5(5) . . . . ?
C221 C222 C241 C240 -2.2(6) . . . . ?
C221 C222 C241 C242 -179.0(4) . . . . ?
C239 C240 C241 C222 1.5(5) . . . . ?
C251 C240 C241 C222 -177.8(3) . . . . ?
C239 C240 C241 C242 178.3(3) . . . . ?
C251 C240 C241 C242 -0.9(5) . . . . ?
C224 C223 C242 C243 -0.5(6) . . . . ?
C224 C223 C242 C241 176.7(3) . . . . ?
C222 C241 C242 C223 -0.2(6) . . . . ?
C240 C241 C242 C223 -177.0(3) . . . . ?
C222 C241 C242 C243 177.0(4) . . . . ?
C240 C241 C242 C243 0.2(5) . . . . ?
C223 C242 C243 C244 0.0(5) . . . . ?
C241 C242 C243 C244 -177.3(3) . . . . ?
C223 C242 C243 C252 178.4(3) . . . . ?
C241 C242 C243 C252 1.1(5) . . . . ?
C224 C225 C244 C243 0.0(5) . . . . ?
C224 C225 C244 C245 -178.6(3) . . . . ?
C242 C243 C244 C225 0.3(5) . . . . ?
C252 C243 C244 C225 -178.1(3) . . . . ?
C242 C243 C244 C245 178.9(3) . . . . ?
C252 C243 C244 C245 0.5(5) . . . . ?
C227 C226 C245 C246 -0.7(5) . . . . ?
C227 C226 C245 C244 179.1(3) . . . . ?
C225 C244 C245 C226 0.9(5) . . . . ?
C243 C244 C245 C226 -177.7(3) . . . . ?
C225 C244 C245 C246 -179.3(3) . . . . ?
C243 C244 C245 C246 2.1(5) . . . . ?
C226 C245 C246 C229 -3.3(5) . . . . ?
C244 C245 C246 C229 176.9(3) . . . . ?
C226 C245 C246 C247 176.7(3) . . . . ?
C244 C245 C246 C247 -3.1(5) . . . . ?
C228 C229 C246 C245 5.2(5) . . . . ?
C230 C229 C246 C245 -173.8(3) . . . . ?
C228 C229 C246 C247 -174.8(3) . . . . ?
C230 C229 C246 C247 6.2(4) . . . . ?
C245 C246 C247 C248 -176.2(3) . . . . ?
C229 C246 C247 C248 3.8(4) . . . . ?
C245 C246 C247 C252 1.5(4) . . . . ?
C229 C246 C247 C252 -178.5(3) . . . . ?
C252 C247 C248 C249 -1.3(4) . . . . ?
C246 C247 C248 C249 176.4(3) . . . . ?
C252 C247 C248 C231 175.4(3) . . . . ?
C246 C247 C248 C231 -6.9(4) . . . . ?
C232 C231 C248 C247 -177.5(3) . . . . ?
C230 C231 C248 C247 -0.3(4) . . . . ?
C232 C231 C248 C249 -0.8(4) . . . . ?
C230 C231 C248 C249 176.5(3) . . . . ?
C247 C248 C249 C250 1.1(4) . . . . ?
C231 C248 C249 C250 -175.6(3) . . . . ?
C247 C248 C249 C234 -175.5(3) . . . . ?
C231 C248 C249 C234 7.8(4) . . . . ?
C235 C234 C249 C250 -3.0(4) . . . . ?
C233 C234 C249 C250 179.4(3) . . . . ?
C235 C234 C249 C248 173.6(3) . . . . ?
C233 C234 C249 C248 -4.0(4) . . . . ?
C248 C249 C250 C251 0.3(4) . . . . ?
C234 C249 C250 C251 176.9(3) . . . . ?
C248 C249 C250 C237 -177.3(3) . . . . ?
C234 C249 C250 C237 -0.7(4) . . . . ?
C236 C237 C250 C251 -173.9(3) . . . . ?
C238 C237 C250 C251 2.4(4) . . . . ?
C236 C237 C250 C249 3.7(4) . . . . ?
C238 C237 C250 C249 179.9(3) . . . . ?
C249 C250 C251 C252 -1.5(4) . . . . ?
C237 C250 C251 C252 176.0(3) . . . . ?
C249 C250 C251 C240 -180.0(3) . . . . ?
C237 C250 C251 C240 -2.4(4) . . . . ?
C241 C240 C251 C250 178.7(3) . . . . ?
C239 C240 C251 C250 -0.5(5) . . . . ?
C241 C240 C251 C252 0.3(5) . . . . ?
C239 C240 C251 C252 -179.0(3) . . . . ?
C248 C247 C252 C251 0.0(4) . . . . ?
C246 C247 C252 C251 -177.7(3) . . . . ?
C248 C247 C252 C243 178.8(3) . . . . ?
C246 C247 C252 C243 1.1(4) . . . . ?
C250 C251 C252 C247 1.3(4) . . . . ?
C240 C251 C252 C247 179.8(3) . . . . ?
C250 C251 C252 C243 -177.4(3) . . . . ?
C240 C251 C252 C243 1.1(4) . . . . ?
C242 C243 C252 C247 179.5(3) . . . . ?
C244 C243 C252 C247 -2.1(5) . . . . ?
C242 C243 C252 C251 -1.7(5) . . . . ?
C244 C243 C252 C251 176.6(3) . . . . ?
C216 C215 C253 C254 -106.7(3) . . . . ?
C214 C215 C253 C254 68.4(4) . . . . ?
C216 C215 C253 C256 13.7(4) . . . . ?
C214 C215 C253 C256 -171.1(3) . . . . ?
C216 C215 C253 C255 133.8(3) . . . . ?
C214 C215 C253 C255 -51.0(4) . . . . ?
C219 C218 C257 C259 133.8(3) . . . . ?
C217 C218 C257 C259 -51.3(4) . . . . ?
C219 C218 C257 C260 13.8(5) . . . . ?
C217 C218 C257 C260 -171.3(3) . . . . ?
C219 C218 C257 C258 -106.3(4) . . . . ?
C217 C218 C257 C258 68.7(4) . . . . ?
C222 C221 C261 C263 124.5(5) . . . . ?
C220 C221 C261 C263 -62.4(6) . . . . ?
C461 C221 C261 C263 2.5(15) . . . . ?
C222 C221 C261 C262 -117.8(5) . . . . ?
C220 C221 C261 C262 55.3(6) . . . . ?
C461 C221 C261 C262 120.2(17) . . . . ?
C222 C221 C261 C264 5.0(7) . . . . ?
C220 C221 C261 C264 178.1(5) . . . . ?
C461 C221 C261 C264 -117.0(18) . . . . ?
C225 C224 C265 C267 75.7(6) . . . . ?
C223 C224 C265 C267 -106.4(5) . . . . ?
C465 C224 C265 C267 -47(6) . . . . ?
C225 C224 C265 C266 -164.5(5) . . . . ?
C223 C224 C265 C266 13.4(7) . . . . ?
C465 C224 C265 C266 72(6) . . . . ?
C225 C224 C265 C268 -42.7(7) . . . . ?
C223 C224 C265 C268 135.2(5) . . . . ?
C465 C224 C265 C268 -166(6) . . . . ?
C228 C227 C269 C272 107.9(5) . . . . ?
C226 C227 C269 C272 -64.2(6) . . . . ?
C469 C227 C269 C272 166(2) . . . . ?
C228 C227 C269 C271 -131.7(5) . . . . ?
C226 C227 C269 C271 56.2(5) . . . . ?
C469 C227 C269 C271 -73.4(19) . . . . ?
C228 C227 C269 C270 -13.6(6) . . . . ?
C226 C227 C269 C270 174.3(4) . . . . ?
C469 C227 C269 C270 44.6(18) . . . . ?
C122 C121 C361 C364 -57.6(9) . . . . ?
C120 C121 C361 C364 116.5(9) . . . . ?
C161 C121 C361 C364 135(4) . . . . ?
C122 C121 C361 C362 -179.8(7) . . . . ?
C120 C121 C361 C362 -5.7(12) . . . . ?
C161 C121 C361 C362 13(3) . . . . ?
C122 C121 C361 C363 64.8(10) . . . . ?
C120 C121 C361 C363 -121.1(9) . . . . ?
C161 C121 C361 C363 -102(4) . . . . ?
C123 C124 C365 C366 -69.2(6) . . . . ?
C125 C124 C365 C366 109.7(5) . . . . ?
C165 C124 C365 C366 127(11) . . . . ?
C123 C124 C365 C368 49.8(6) . . . . ?
C125 C124 C365 C368 -131.3(5) . . . . ?
C165 C124 C365 C368 -114(11) . . . . ?
C123 C124 C365 C367 170.2(4) . . . . ?
C125 C124 C365 C367 -10.9(7) . . . . ?
C165 C124 C365 C367 6(10) . . . . ?
N7 N6 C403 C404 -117.5(5) . . . . ?
C202 N6 C403 C404 74.3(8) . . . . ?
C203 N6 C403 C404 -3.8(7) . . . . ?
N6 C403 C404 C405 -75.0(11) . . . . ?
N6 C403 C404 C409 103.3(8) . . . . ?
C409 C404 C405 C406 1.2(19) . . . . ?
C403 C404 C405 C406 179.6(13) . . . . ?
C404 C405 C406 C407 -6(2) . . . . ?
C405 C406 C407 C408 8(2) . . . . ?
C406 C407 C408 C409 -5(2) . . . . ?
C407 C408 C409 C404 0.9(16) . . . . ?
C405 C404 C409 C408 1.1(14) . . . . ?
C403 C404 C409 C408 -177.2(9) . . . . ?
C222 C221 C461 C464 -5.8(8) . . . . ?
C220 C221 C461 C464 -176.0(5) . . . . ?
C261 C221 C461 C464 61.3(16) . . . . ?
C222 C221 C461 C462 -124.1(6) . . . . ?
C220 C221 C461 C462 65.7(7) . . . . ?
C261 C221 C461 C462 -57.0(15) . . . . ?
C222 C221 C461 C463 115.4(7) . . . . ?
C220 C221 C461 C463 -54.7(7) . . . . ?
C261 C221 C461 C463 -177(2) . . . . ?
C225 C224 C465 C467 97.9(6) . . . . ?
C223 C224 C465 C467 -78.5(7) . . . . ?
C265 C224 C465 C467 158(6) . . . . ?
C225 C224 C465 C466 -142.1(5) . . . . ?
C223 C224 C465 C466 41.4(7) . . . . ?
C265 C224 C465 C466 -82(6) . . . . ?
C225 C224 C465 C468 -22.7(8) . . . . ?
C223 C224 C465 C468 160.8(5) . . . . ?
C265 C224 C465 C468 37(5) . . . . ?
C228 C227 C469 C471 -162.9(6) . . . . ?
C226 C227 C469 C471 10.9(8) . . . . ?
C269 C227 C469 C471 68.5(19) . . . . ?
C228 C227 C469 C472 80.2(7) . . . . ?
C226 C227 C469 C472 -106.0(7) . . . . ?
C269 C227 C469 C472 -48.5(18) . . . . ?
C228 C227 C469 C470 -38.2(8) . . . . ?
C226 C227 C469 C470 135.6(7) . . . . ?
C269 C227 C469 C470 -167(2) . . . . ?
