# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2259512'
loop_
_audit_author_name
_audit_author_address
'Ennio Zangrando'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: The contact author's name and address are missing,
RESPONSE: The diffraction data were collected using the 
spindle axis only on an image-plate system that is penalizing 
for triclinic unit cell. 
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......O1W Check  
RESPONSE: TResiduals interpreted as oxygen water molecules 
(no H atom located)
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O83      2.80 Ang.  
RESPONSE: Thse are H-bond contacts, but H atoms on lattice 
water molecules not located
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C74 H102 N26 Pd4 S2), 14(N O3), 3(C3 H6 O), 15.5(O) [+ solvent]'
_chemical_formula_sum            'C157 H222 N66 O60.50 Pd8 S4'
_chemical_formula_weight         4981.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0132 0.9836 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.719(4)
_cell_length_b                   21.435(4)
_cell_length_c                   30.531(6)
_cell_angle_alpha                72.94(3)
_cell_angle_beta                 89.08(3)
_cell_angle_gamma                88.27(3)
_cell_volume                     11705(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12584
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      26.45

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             5084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            255979
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         0.687
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             64791
_reflns_number_gt                58961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+25.4930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         64791
_refine_ls_number_parameters     2884
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74585(2) 0.92032(2) 0.55278(2) 0.03395(6) Uani 1 1 d . . . . .
Pd2 Pd 1.31304(2) 0.95799(2) 0.82708(2) 0.02235(5) Uani 1 1 d . . . . .
Pd3 Pd 0.69770(2) 0.80035(2) 0.97671(2) 0.02823(5) Uani 1 1 d . . . . .
Pd4 Pd 0.70751(2) 1.16031(2) 0.87193(2) 0.02408(5) Uani 1 1 d . . . . .
S1 S 0.98389(5) 0.77629(6) 0.78358(3) 0.0410(2) Uani 1 1 d . . . . .
S2 S 0.97919(4) 1.14157(4) 0.66857(2) 0.02944(15) Uani 1 1 d . . . . .
N1 N 0.7753(3) 0.8450(2) 0.52671(12) 0.0595(12) Uani 1 1 d . . . . .
N2 N 0.7502(2) 0.97878(17) 0.48636(10) 0.0457(8) Uani 1 1 d . . . . .
N3 N 1.38747(13) 1.01640(15) 0.78573(9) 0.0292(5) Uani 1 1 d . . . . .
N4 N 1.38345(15) 0.88157(15) 0.82901(10) 0.0328(6) Uani 1 1 d . . . . .
N5 N 0.70235(17) 0.82838(19) 1.03564(11) 0.0401(7) Uani 1 1 d . . . . .
N6 N 0.59740(17) 0.8440(2) 0.96714(11) 0.0434(8) Uani 1 1 d . . . . .
N7 N 0.60632(15) 1.12465(17) 0.88558(10) 0.0356(6) Uani 1 1 d . . . . .
N8 N 0.71904(15) 1.14041(17) 0.94136(9) 0.0353(6) Uani 1 1 d . . . . .
N9 N 0.73540(19) 0.85997(16) 0.61718(9) 0.0379(7) Uani 1 1 d . . . . .
N10 N 0.75359(18) 0.81159(16) 0.69003(9) 0.0348(6) Uani 1 1 d . . . . .
N11 N 0.87959(14) 0.74220(14) 0.86456(8) 0.0288(5) Uani 1 1 d . . . . .
N12 N 0.72986(14) 0.75655(14) 0.85513(8) 0.0279(5) Uani 1 1 d . . . . .
N13 N 0.69185(14) 0.76996(15) 0.91978(9) 0.0293(5) Uani 1 1 d . . . . .
N14 N 0.90811(13) 0.76310(14) 0.95055(8) 0.0255(5) Uani 1 1 d . . . . .
N15 N 0.80202(14) 0.76915(14) 0.98084(9) 0.0280(5) Uani 1 1 d . . . . .
N16 N 1.13968(13) 0.85263(14) 0.89056(9) 0.0264(5) Uani 1 1 d . . . . .
N17 N 1.24094(13) 0.90199(14) 0.86974(9) 0.0279(5) Uani 1 1 d . . . . .
N18 N 0.72446(16) 0.99580(15) 0.57882(9) 0.0319(6) Uani 1 1 d . . . . .
N19 N 0.74353(14) 1.06386(14) 0.61831(8) 0.0270(5) Uani 1 1 d . . . . .
N20 N 0.87911(13) 1.19171(13) 0.73025(8) 0.0237(4) Uani 1 1 d . . . . .
N21 N 0.72985(12) 1.17347(13) 0.73568(8) 0.0225(4) Uani 1 1 d . . . . .
N22 N 0.69641(13) 1.17833(14) 0.80352(8) 0.0251(5) Uani 1 1 d . . . . .
N23 N 0.91173(12) 1.18903(13) 0.82150(8) 0.0231(4) Uani 1 1 d . . . . .
N24 N 0.81052(13) 1.18831(14) 0.85849(9) 0.0252(5) Uani 1 1 d . . . . .
N25 N 1.14633(12) 1.09440(13) 0.80780(8) 0.0235(4) Uani 1 1 d . . . . .
N26 N 1.24352(12) 1.03312(13) 0.82350(8) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.7815(2) 0.85099(18) 0.65066(10) 0.0357(7) Uani 1 1 d . . . . .
H1 H 0.827475 0.869380 0.647729 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6751(3) 0.8262(2) 0.63526(12) 0.0486(11) Uani 1 1 d . . . . .
H2 H 0.632953 0.824338 0.618843 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6861(3) 0.7958(2) 0.68050(12) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.653592 0.768993 0.701414 0.057 Uiso 1 1 calc R U . . .
C4 C 0.78613(19) 0.79501(17) 0.73396(10) 0.0317(6) Uani 1 1 d . . . . .
C5 C 0.8594(2) 0.79520(18) 0.73724(10) 0.0335(7) Uani 1 1 d . . . . .
H5 H 0.888408 0.806221 0.710381 0.040 Uiso 1 1 calc R U . . .
C6 C 0.89058(18) 0.77903(17) 0.78041(10) 0.0304(6) Uani 1 1 d . . . . .
C7 C 0.84900(17) 0.76294(16) 0.82054(10) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.77475(17) 0.76659(17) 0.81540(10) 0.0287(6) Uani 1 1 d . . . . .
C9 C 0.74284(18) 0.78158(17) 0.77277(10) 0.0296(6) Uani 1 1 d . . . . .
H9 H 0.692281 0.782648 0.770169 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8582(2) 0.6803(2) 0.89555(13) 0.0428(8) Uani 1 1 d . . . . .
H10A H 0.812565 0.668060 0.885543 0.064 Uiso 1 1 calc R U . . .
H10B H 0.894764 0.646624 0.895468 0.064 Uiso 1 1 calc R U . . .
H10C H 0.852782 0.684296 0.926598 0.064 Uiso 1 1 calc R U . . .
C11 C 0.99427(17) 0.79002(18) 0.83674(10) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.94391(16) 0.76957(16) 0.87223(10) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.96074(15) 0.77840(16) 0.91447(10) 0.0260(5) Uani 1 1 d . . . . .
C14 C 1.02525(16) 0.80411(16) 0.92201(10) 0.0275(6) Uani 1 1 d . . . . .
H14 H 1.036182 0.807862 0.951399 0.033 Uiso 1 1 calc R U . . .
C15 C 1.07316(15) 0.82410(16) 0.88593(10) 0.0265(5) Uani 1 1 d . . . . .
C16 C 1.05716(17) 0.81806(18) 0.84305(11) 0.0307(6) Uani 1 1 d . . . . .
H16 H 1.089500 0.833239 0.818144 0.037 Uiso 1 1 calc R U . . .
C17 C 1.18568(16) 0.87706(17) 0.85519(10) 0.0297(6) Uani 1 1 d . . . . .
H17 H 1.179029 0.876300 0.824569 0.036 Uiso 1 1 calc R U . . .
C18 C 1.16758(17) 0.86348(18) 0.92901(11) 0.0310(6) Uani 1 1 d . . . . .
H18 H 1.147129 0.851704 0.958901 0.037 Uiso 1 1 calc R U . . .
C19 C 1.23042(17) 0.89449(18) 0.91576(10) 0.0304(6) Uani 1 1 d . . . . .
H19 H 1.261632 0.908523 0.935013 0.037 Uiso 1 1 calc R U . . .
C20 C 0.73024(16) 0.79545(17) 0.88236(10) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.754513 0.835480 0.875779 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6890(2) 0.7034(2) 0.87577(11) 0.0385(8) Uani 1 1 d . . . . .
H21 H 0.679190 0.667880 0.864310 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6654(2) 0.7124(2) 0.91617(11) 0.0377(8) Uani 1 1 d . . . . .
H22 H 0.635647 0.683693 0.938094 0.045 Uiso 1 1 calc R U . . .
C23 C 0.84765(15) 0.79942(16) 0.94859(10) 0.0265(5) Uani 1 1 d . . . . .
H23 H 0.838960 0.840967 0.927065 0.032 Uiso 1 1 calc R U . . .
C24 C 0.90121(17) 0.70694(19) 0.98683(11) 0.0346(7) Uani 1 1 d . . . . .
H24 H 0.935627 0.672391 0.996995 0.042 Uiso 1 1 calc R U . . .
C25 C 0.83493(18) 0.71135(19) 1.00501(11) 0.0337(7) Uani 1 1 d . . . . .
H25 H 0.814693 0.679557 1.030330 0.040 Uiso 1 1 calc R U . . .
C26 C 0.77294(18) 1.01801(17) 0.60072(10) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.821673 1.003840 0.603737 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6609(2) 1.0276(2) 0.58240(12) 0.0373(7) Uani 1 1 d . . . . .
H27 H 0.616668 1.021091 0.569728 0.045 Uiso 1 1 calc R U . . .
C28 C 0.67165(18) 1.0698(2) 0.60705(11) 0.0350(7) Uani 1 1 d . . . . .
H28 H 0.636863 1.097912 0.615008 0.042 Uiso 1 1 calc R U . . .
C29 C 0.77869(16) 1.09632(16) 0.64609(9) 0.0253(5) Uani 1 1 d . . . . .
C30 C 0.73759(15) 1.12155(16) 0.67536(9) 0.0255(5) Uani 1 1 d . . . . .
H30 H 0.687077 1.118139 0.676279 0.031 Uiso 1 1 calc R U . . .
C31 C 0.77175(14) 1.15201(15) 0.70339(9) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.84616(14) 1.15869(15) 0.70258(9) 0.0222(5) Uani 1 1 d . . . . .
C33 C 0.88586(15) 1.13176(16) 0.67294(9) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.85266(16) 1.10015(16) 0.64530(9) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.880490 1.081249 0.625945 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8620(3) 1.2592(2) 0.7235(3) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.888968 1.275076 0.745117 0.131 Uiso 1 1 calc R U . . .
H35B H 0.874571 1.284168 0.692051 0.131 Uiso 1 1 calc R U . . .
H35C H 0.810669 1.264797 0.728556 0.131 Uiso 1 1 calc R U . . .
C36 C 0.99703(14) 1.14146(16) 0.72507(9) 0.0245(5) Uani 1 1 d . . . . .
C37 C 0.94609(14) 1.16722(15) 0.74958(9) 0.0230(5) Uani 1 1 d . . . . .
C38 C 0.96412(14) 1.16801(15) 0.79374(9) 0.0228(5) Uani 1 1 d . . . . .
C39 C 1.02978(14) 1.14532(15) 0.81311(9) 0.0242(5) Uani 1 1 d . . . . .
H39 H 1.040779 1.146773 0.843061 0.029 Uiso 1 1 calc R U . . .
C40 C 1.07947(14) 1.12027(15) 0.78771(9) 0.0237(5) Uani 1 1 d . . . . .
C41 C 1.06341(14) 1.11789(16) 0.74400(10) 0.0253(5) Uani 1 1 d . . . . .
H41 H 1.097396 1.100313 0.727084 0.030 Uiso 1 1 calc R U . . .
C42 C 1.18685(14) 1.04802(16) 0.79682(9) 0.0245(5) Uani 1 1 d . . . . .
H42 H 1.176226 1.028888 0.773364 0.029 Uiso 1 1 calc R U . . .
C43 C 1.17871(15) 1.10878(16) 0.84396(10) 0.0265(5) Uani 1 1 d . . . . .
H43 H 1.161983 1.139123 0.859306 0.032 Uiso 1 1 calc R U . . .
C44 C 1.23883(15) 1.07104(17) 0.85306(10) 0.0269(6) Uani 1 1 d . . . . .
H44 H 1.272506 1.070635 0.876095 0.032 Uiso 1 1 calc R U . . .
C45 C 0.73216(16) 1.14291(16) 0.78094(10) 0.0260(5) Uani 1 1 d . . . . .
H45 H 0.755799 1.102152 0.794654 0.031 Uiso 1 1 calc R U . . .
C46 C 0.68946(17) 1.22970(18) 0.72913(11) 0.0314(6) Uani 1 1 d . . . . .
H46 H 0.677541 1.260468 0.700625 0.038 Uiso 1 1 calc R U . . .
C47 C 0.66971(17) 1.23279(18) 0.77165(11) 0.0318(6) Uani 1 1 d . . . . .
H47 H 0.642055 1.267007 0.778075 0.038 Uiso 1 1 calc R U . . .
C48 C 0.85463(14) 1.15382(15) 0.83962(9) 0.0237(5) Uani 1 1 d . . . . .
H48 H 0.846947 1.110477 0.839008 0.028 Uiso 1 1 calc R U . . .
C49 C 0.90523(17) 1.24792(17) 0.83091(12) 0.0324(6) Uani 1 1 d . . . . .
H49 H 0.938316 1.282279 0.823232 0.039 Uiso 1 1 calc R U . . .
C50 C 0.84165(17) 1.24694(18) 0.85351(12) 0.0322(6) Uani 1 1 d . . . . .
H50 H 0.822137 1.281392 0.864078 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7868(4) 1.0405(3) 0.47938(16) 0.0738(19) Uani 1 1 d . . . . .
H51A H 0.836010 1.031402 0.490348 0.111 Uiso 1 1 calc R U . . .
H51B H 0.787179 1.064467 0.446676 0.111 Uiso 1 1 calc R U . . .
H51C H 0.761589 1.066767 0.496457 0.111 Uiso 1 1 calc R U . . .
C52 C 0.6762(3) 0.9934(3) 0.46966(15) 0.0641(14) Uani 1 1 d . . . . .
H52A H 0.651112 0.952477 0.474149 0.096 Uiso 1 1 calc R U . . .
H52B H 0.651356 1.019851 0.486770 0.096 Uiso 1 1 calc R U . . .
H52C H 0.676946 1.017551 0.436989 0.096 Uiso 1 1 calc R U . . .
C53 C 0.7886(3) 0.9396(2) 0.45949(13) 0.0533(11) Uani 1 1 d . . . . .
H53A H 0.777271 0.957981 0.426559 0.064 Uiso 1 1 calc R U . . .
H53B H 0.840843 0.941788 0.463110 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7664(4) 0.8704(2) 0.47603(14) 0.0618(14) Uani 1 1 d . . . . .
H54A H 0.795897 0.843509 0.460865 0.074 Uiso 1 1 calc R U . . .
H54B H 0.715764 0.867460 0.468107 0.074 Uiso 1 1 calc R U . . .
C55 C 0.8508(5) 0.8272(4) 0.5387(2) 0.105(3) Uani 1 1 d . . . . .
H55A H 0.879945 0.866000 0.527572 0.158 Uiso 1 1 calc R U . . .
H55B H 0.855073 0.810016 0.572101 0.158 Uiso 1 1 calc R U . . .
H55C H 0.867383 0.793869 0.524538 0.158 Uiso 1 1 calc R U . . .
C56 C 0.7337(6) 0.7859(3) 0.54396(19) 0.106(3) Uani 1 1 d . . . . .
H56A H 0.683191 0.796311 0.536418 0.160 Uiso 1 1 calc R U . . .
H56B H 0.751155 0.752829 0.529719 0.160 Uiso 1 1 calc R U . . .
H56C H 0.738844 0.768977 0.577283 0.160 Uiso 1 1 calc R U . . .
C57 C 1.3600(3) 0.8479(3) 0.79555(19) 0.0552(12) Uani 1 1 d . . . . .
H57A H 1.354778 0.879768 0.765245 0.083 Uiso 1 1 calc R U . . .
H57B H 1.395752 0.814279 0.793933 0.083 Uiso 1 1 calc R U . . .
H57C H 1.314009 0.827490 0.805485 0.083 Uiso 1 1 calc R U . . .
C58 C 1.3913(3) 0.8341(3) 0.87437(18) 0.0565(12) Uani 1 1 d . . . . .
H58A H 1.345282 0.813815 0.884431 0.085 Uiso 1 1 calc R U . . .
H58B H 1.426897 0.800300 0.872770 0.085 Uiso 1 1 calc R U . . .
H58C H 1.406974 0.856256 0.896257 0.085 Uiso 1 1 calc R U . . .
C59 C 1.45335(19) 0.9123(2) 0.81377(16) 0.0452(9) Uani 1 1 d . . . . .
H59A H 1.475999 0.923051 0.839621 0.054 Uiso 1 1 calc R U . . .
H59B H 1.485461 0.880999 0.804222 0.054 Uiso 1 1 calc R U . . .
C60 C 1.4437(2) 0.9726(2) 0.77491(15) 0.0458(9) Uani 1 1 d . . . . .
H60A H 1.430078 0.960868 0.747186 0.055 Uiso 1 1 calc R U . . .
H60B H 1.489412 0.995743 0.768378 0.055 Uiso 1 1 calc R U . . .
C61 C 1.3588(2) 1.0613(2) 0.74332(13) 0.0454(9) Uani 1 1 d . . . . .
H61A H 1.321794 1.089906 0.750836 0.068 Uiso 1 1 calc R U . . .
H61B H 1.397382 1.087772 0.726001 0.068 Uiso 1 1 calc R U . . .
H61C H 1.337988 1.036161 0.724777 0.068 Uiso 1 1 calc R U . . .
C62 C 1.4197(2) 1.0554(2) 0.81352(14) 0.0412(8) Uani 1 1 d . . . . .
H62A H 1.439051 1.025784 0.841954 0.062 Uiso 1 1 calc R U . . .
H62B H 1.458272 1.081618 0.795900 0.062 Uiso 1 1 calc R U . . .
H62C H 1.382927 1.084335 0.820884 0.062 Uiso 1 1 calc R U . . .
C63 C 0.5388(2) 0.7993(3) 0.9742(3) 0.079(2) Uani 1 1 d . . . . .
H63A H 0.541957 0.768208 1.004899 0.119 Uiso 1 1 calc R U . . .
H63B H 0.493281 0.823926 0.971139 0.119 Uiso 1 1 calc R U . . .
H63C H 0.541608 0.775529 0.951208 0.119 Uiso 1 1 calc R U . . .
C64 C 0.5896(3) 0.8899(3) 0.91995(19) 0.0650(15) Uani 1 1 d . . . . .
H64A H 0.628344 0.921096 0.913792 0.097 Uiso 1 1 calc R U . . .
H64B H 0.591821 0.865111 0.897586 0.097 Uiso 1 1 calc R U . . .
H64C H 0.543494 0.913509 0.917517 0.097 Uiso 1 1 calc R U . . .
C65 C 0.5962(3) 0.8863(3) 0.9988(2) 0.0677(15) Uani 1 1 d . . . . .
H65A H 0.621897 0.926953 0.984087 0.081 Uiso 1 1 calc R U . . .
H65B H 0.546073 0.898561 1.004096 0.081 Uiso 1 1 calc R U . . .
C66 C 0.6287(3) 0.8536(3) 1.04180(19) 0.0636(14) Uani 1 1 d . . . . .
H66A H 0.598800 0.816762 1.058593 0.076 Uiso 1 1 calc R U . . .
H66B H 0.631058 0.884279 1.060447 0.076 Uiso 1 1 calc R U . . .
C67 C 0.7565(3) 0.8782(3) 1.03198(16) 0.0509(11) Uani 1 1 d . . . . .
H67A H 0.746613 0.915574 1.005109 0.076 Uiso 1 1 calc R U . . .
H67B H 0.754991 0.892541 1.059635 0.076 Uiso 1 1 calc R U . . .
H67C H 0.804063 0.859470 1.028744 0.076 Uiso 1 1 calc R U . . .
C68 C 0.7189(3) 0.7724(3) 1.07666(14) 0.0564(12) Uani 1 1 d . . . . .
H68A H 0.683479 0.738648 1.079769 0.085 Uiso 1 1 calc R U . . .
H68B H 0.766683 0.754329 1.073178 0.085 Uiso 1 1 calc R U . . .
H68C H 0.717611 0.787400 1.104069 0.085 Uiso 1 1 calc R U . . .
C69 C 0.5957(2) 1.0717(3) 0.86416(17) 0.0503(10) Uani 1 1 d . . . . .
H69A H 0.633863 1.038403 0.873805 0.075 Uiso 1 1 calc R U . . .
H69B H 0.549315 1.051914 0.873823 0.075 Uiso 1 1 calc R U . . .
H69C H 0.596787 1.089917 0.830735 0.075 Uiso 1 1 calc R U . . .
C70 C 0.5499(2) 1.1743(3) 0.8715(2) 0.0666(15) Uani 1 1 d . . . . .
H70A H 0.557286 1.209040 0.885732 0.100 Uiso 1 1 calc R U . . .
H70B H 0.550981 1.192681 0.838079 0.100 Uiso 1 1 calc R U . . .
H70C H 0.503510 1.154679 0.881167 0.100 Uiso 1 1 calc R U . . .
C71 C 0.6060(3) 1.0921(3) 0.93686(15) 0.0658(16) Uani 1 1 d . . . . .
H71A H 0.555981 1.088697 0.948203 0.079 Uiso 1 1 calc R U . . .
H71B H 0.626596 1.047295 0.943183 0.079 Uiso 1 1 calc R U . . .
C72 C 0.6458(2) 1.1272(3) 0.96118(14) 0.0639(15) Uani 1 1 d . . . . .
H72A H 0.649182 1.101375 0.993826 0.077 Uiso 1 1 calc R U . . .
H72B H 0.620470 1.169037 0.959552 0.077 Uiso 1 1 calc R U . . .
C73 C 0.7434(3) 1.1982(2) 0.95476(14) 0.0558(12) Uani 1 1 d . . . . .
H73A H 0.709509 1.234928 0.943315 0.084 Uiso 1 1 calc R U . . .
H73B H 0.745905 1.186990 0.988226 0.084 Uiso 1 1 calc R U . . .
H73C H 0.790835 1.210494 0.941507 0.084 Uiso 1 1 calc R U . . .
C74 C 0.7709(2) 1.0861(2) 0.95898(13) 0.0452(9) Uani 1 1 d . . . . .
H74A H 0.817652 1.098150 0.944551 0.068 Uiso 1 1 calc R U . . .
H74B H 0.775007 1.076879 0.992251 0.068 Uiso 1 1 calc R U . . .
H74C H 0.754632 1.047183 0.951868 0.068 Uiso 1 1 calc R U . . .
Pd5 Pd 0.79889(2) 0.53640(2) 0.67302(2) 0.02376(5) Uani 1 1 d . . . . .
Pd6 Pd 0.22475(2) 0.57187(2) 0.94915(2) 0.03708(7) Uani 1 1 d . . . . .
Pd7 Pd 0.20654(2) 0.34270(2) 0.62536(2) 0.02599(5) Uani 1 1 d . . . . .
Pd8 Pd 0.18813(2) 0.70891(2) 0.52414(2) 0.03206(6) Uani 1 1 d . . . . .
S3 S 0.47036(4) 0.35083(4) 0.82912(2) 0.02730(14) Uani 1 1 d . . . . .
S4 S 0.45814(5) 0.73673(6) 0.72011(3) 0.0445(2) Uani 1 1 d . . . . .
N101 N 0.86680(15) 0.61057(16) 0.67118(11) 0.0353(6) Uani 1 1 d . . . . .
N102 N 0.87493(14) 0.47531(15) 0.71242(9) 0.0310(5) Uani 1 1 d . . . . .
N103 N 0.2412(4) 0.6474(2) 0.97577(13) 0.0806(17) Uani 1 1 d D U . . .
N104 N 0.2429(2) 0.51299(17) 1.01402(10) 0.0414(7) Uani 1 1 d . U . . .
N105 N 0.10377(16) 0.37877(18) 0.61251(10) 0.0381(7) Uani 1 1 d . . . . .
N106 N 0.22019(17) 0.3665(2) 0.55584(10) 0.0445(8) Uani 1 1 d . . . . .
N107 N 0.08816(19) 0.6695(2) 0.53148(13) 0.0500(9) Uani 1 1 d . . . . .
N108 N 0.1988(2) 0.6792(3) 0.46583(13) 0.0562(10) Uani 1 1 d . . . . .
N109 N 0.2078(3) 0.63185(18) 0.88506(10) 0.0491(9) Uani 1 1 d . . . . .
N110 N 0.2245(2) 0.68057(17) 0.81205(9) 0.0404(7) Uani 1 1 d . . . . .
N111 N 0.35783(15) 0.76915(15) 0.63846(9) 0.0314(6) Uani 1 1 d . . . . .
N112 N 0.20994(14) 0.75011(14) 0.64625(8) 0.0283(5) Uani 1 1 d . . . . .
N113 N 0.17677(14) 0.73970(15) 0.58046(9) 0.0296(5) Uani 1 1 d . . . . .
N114 N 0.39264(14) 0.74550(15) 0.55392(9) 0.0295(5) Uani 1 1 d . . . . .
N115 N 0.29063(15) 0.73885(16) 0.52143(9) 0.0313(6) Uani 1 1 d . . . . .
N116 N 0.62489(14) 0.65334(15) 0.61410(9) 0.0297(5) Uani 1 1 d . . . . .
N117 N 0.72433(13) 0.59650(15) 0.63363(9) 0.0293(5) Uani 1 1 d . . . . .
N118 N 0.73332(13) 0.46297(14) 0.67461(9) 0.0264(5) Uani 1 1 d . . . . .
N119 N 0.63915(12) 0.40221(14) 0.68910(8) 0.0252(5) Uani 1 1 d . . . . .
N120 N 0.37506(12) 0.30435(13) 0.76636(8) 0.0230(4) Uani 1 1 d . . . . .
N121 N 0.41065(12) 0.31063(13) 0.67428(8) 0.0238(4) Uani 1 1 d . . . . .
N122 N 0.31021(13) 0.31328(15) 0.63803(9) 0.0272(5) Uani 1 1 d . . . . .
N123 N 0.22463(12) 0.32423(13) 0.76214(8) 0.0232(4) Uani 1 1 d . . . . .
N124 N 0.19366(13) 0.32183(14) 0.69398(8) 0.0250(5) Uani 1 1 d . . . . .
N125 N 0.23052(14) 0.43060(14) 0.88150(8) 0.0264(5) Uani 1 1 d . . . . .
N126 N 0.20959(16) 0.49675(15) 0.92325(9) 0.0306(5) Uani 1 1 d . . . . .
C101 C 0.67601(15) 0.44756(16) 0.70114(10) 0.0271(6) Uani 1 1 d . . . . .
H101 H 0.662854 0.465758 0.725075 0.033 Uiso 1 1 calc R U . . .
C102 C 0.73289(15) 0.42671(17) 0.64403(10) 0.0283(6) Uani 1 1 d . . . . .
H102 H 0.767743 0.428012 0.620836 0.034 Uiso 1 1 calc R U . . .
C103 C 0.67431(15) 0.38874(17) 0.65256(10) 0.0276(6) Uani 1 1 d . . . . .
H103 H 0.660414 0.359062 0.636681 0.033 Uiso 1 1 calc R U . . .
C104 C 0.57289(14) 0.37633(15) 0.70887(9) 0.0242(5) Uani 1 1 d . . . . .
C105 C 0.52602(14) 0.35298(16) 0.68303(10) 0.0252(5) Uani 1 1 d . . . . .
H105 H 0.538349 0.352669 0.652790 0.030 Uiso 1 1 calc R U . . .
C106 C 0.46086(14) 0.33014(15) 0.70229(9) 0.0236(5) Uani 1 1 d . . . . .
C107 C 0.44107(14) 0.32913(15) 0.74696(9) 0.0227(5) Uani 1 1 d . . . . .
C108 C 0.48978(14) 0.35325(15) 0.77199(9) 0.0237(5) Uani 1 1 d . . . . .
C109 C 0.55520(14) 0.37715(16) 0.75311(9) 0.0250(5) Uani 1 1 d . . . . .
H109 H 0.587480 0.393885 0.770293 0.030 Uiso 1 1 calc R U . . .
C110 C 0.3621(3) 0.2372(2) 0.7726(3) 0.081(2) Uani 1 1 d . U . . .
H11A H 0.314609 0.226703 0.786263 0.121 Uiso 1 1 calc R U . . .
H11B H 0.364415 0.228356 0.742863 0.121 Uiso 1 1 calc R U . . .
H11C H 0.398399 0.210221 0.792942 0.121 Uiso 1 1 calc R U . . .
C111 C 0.35175(15) 0.34627(16) 0.65757(10) 0.0262(5) Uani 1 1 d . . . . .
H111 H 0.341293 0.389053 0.659461 0.031 Uiso 1 1 calc R U . . .
C112 C 0.34507(17) 0.25460(19) 0.64129(12) 0.0327(7) Uani 1 1 d . . . . .
H112 H 0.328098 0.221221 0.629740 0.039 Uiso 1 1 calc R U . . .
C113 C 0.40791(17) 0.25220(18) 0.66378(11) 0.0313(6) Uani 1 1 d . . . . .
H113 H 0.442649 0.217546 0.670803 0.038 Uiso 1 1 calc R U . . .
C114 C 0.33918(14) 0.33658(15) 0.79498(9) 0.0218(5) Uani 1 1 d . . . . .
C115 C 0.26451(14) 0.34419(15) 0.79486(9) 0.0226(5) Uani 1 1 d . . . . .
C116 C 0.22806(15) 0.37411(16) 0.82343(9) 0.0245(5) Uani 1 1 d . . . . .
H116 H 0.177367 0.377908 0.822992 0.029 Uiso 1 1 calc R U . . .
C117 C 0.26731(15) 0.39840(15) 0.85272(9) 0.0242(5) Uani 1 1 d . . . . .
C118 C 0.34151(15) 0.39367(16) 0.85305(9) 0.0252(5) Uani 1 1 d . . . . .
H118 H 0.367964 0.411838 0.872419 0.030 Uiso 1 1 calc R U . . .
C119 C 0.37663(14) 0.36217(15) 0.82484(9) 0.0237(5) Uani 1 1 d . . . . .
C120 C 0.22594(15) 0.35614(16) 0.71714(10) 0.0259(5) Uani 1 1 d . . . . .
H120 H 0.246954 0.397277 0.703884 0.031 Uiso 1 1 calc R U . . .
C121 C 0.16996(17) 0.26619(19) 0.72548(11) 0.0322(7) Uani 1 1 d . . . . .
H121 H 0.144882 0.232379 0.718602 0.039 Uiso 1 1 calc R U . . .
C122 C 0.18830(18) 0.26751(18) 0.76807(10) 0.0312(6) Uani 1 1 d . . . . .
H122 H 0.178072 0.235637 0.796285 0.037 Uiso 1 1 calc R U . . .
C123 C 0.25867(18) 0.47503(17) 0.89920(10) 0.0294(6) Uani 1 1 d . . . . .
H123 H 0.306728 0.488753 0.895011 0.035 Uiso 1 1 calc R U . . .
C124 C 0.15966(18) 0.4238(2) 0.89514(12) 0.0347(7) Uani 1 1 d . . . . .
H124 H 0.126153 0.396013 0.887887 0.042 Uiso 1 1 calc R U . . .
C125 C 0.14770(19) 0.4649(2) 0.92097(12) 0.0371(7) Uani 1 1 d . . . . .
H125 H 0.103562 0.470832 0.935225 0.045 Uiso 1 1 calc R U . . .
C126 C 0.2560(3) 0.6442(2) 0.85144(11) 0.0438(9) Uani 1 1 d . . . . .
H126 H 0.304655 0.629966 0.854448 0.053 Uiso 1 1 calc R U . . .
C127 C 0.1446(3) 0.6616(3) 0.86698(14) 0.0616(15) Uani 1 1 d . . . . .
H127 H 0.101005 0.661208 0.883393 0.074 Uiso 1 1 calc R U . . .
C128 C 0.1549(3) 0.6918(3) 0.82141(14) 0.0576(13) Uani 1 1 d . . . . .
H128 H 0.120177 0.716003 0.800347 0.069 Uiso 1 1 calc R U . . .
C129 C 0.2591(2) 0.70190(18) 0.76820(10) 0.0355(7) Uani 1 1 d . . . . .
C130 C 0.3324(2) 0.70566(19) 0.76561(11) 0.0357(7) Uani 1 1 d . . . . .
H130 H 0.360209 0.693786 0.792683 0.043 Uiso 1 1 calc R U . . .
C131 C 0.36503(19) 0.72708(18) 0.72278(11) 0.0337(7) Uani 1 1 d . . . . .
C132 C 0.32545(18) 0.74410(17) 0.68242(10) 0.0301(6) Uani 1 1 d . . . . .
C133 C 0.25154(18) 0.73742(17) 0.68682(10) 0.0295(6) Uani 1 1 d . . . . .
C134 C 0.2172(2) 0.71698(18) 0.72904(10) 0.0327(6) Uani 1 1 d . . . . .
H134 H 0.166749 0.713399 0.731150 0.039 Uiso 1 1 calc R U . . .
C135 C 0.3464(4) 0.8365(3) 0.6160(3) 0.113(4) Uani 1 1 d . U . . .
H13A H 0.298191 0.849949 0.623215 0.170 Uiso 1 1 calc R U . . .
H13B H 0.381710 0.861668 0.626518 0.170 Uiso 1 1 calc R U . . .
H13C H 0.351358 0.844465 0.582858 0.170 Uiso 1 1 calc R U . . .
C136 C 0.47578(18) 0.72278(18) 0.66709(11) 0.0327(6) Uani 1 1 d . . . . .
C137 C 0.42552(17) 0.74125(17) 0.63177(11) 0.0301(6) Uani 1 1 d . . . . .
C138 C 0.44430(16) 0.73025(17) 0.58990(10) 0.0300(6) Uani 1 1 d . . . . .
C139 C 0.50999(16) 0.70278(18) 0.58293(11) 0.0310(6) Uani 1 1 d . . . . .
H139 H 0.521830 0.696198 0.554211 0.037 Uiso 1 1 calc R U . . .
C140 C 0.55813(16) 0.68511(17) 0.61906(11) 0.0304(6) Uani 1 1 d . . . . .
C141 C 0.54151(17) 0.69479(18) 0.66071(12) 0.0331(6) Uani 1 1 d . . . . .
H141 H 0.574924 0.682354 0.685037 0.040 Uiso 1 1 calc R U . . .
C142 C 0.21237(17) 0.71150(17) 0.61871(10) 0.0290(6) Uani 1 1 d . . . . .
H142 H 0.236127 0.670007 0.625597 0.035 Uiso 1 1 calc R U . . .
C143 C 0.17033(19) 0.80562(18) 0.62502(11) 0.0336(6) Uani 1 1 d . . . . .
H143 H 0.159468 0.841430 0.636577 0.040 Uiso 1 1 calc R U . . .
C144 C 0.14985(18) 0.79881(18) 0.58404(11) 0.0334(6) Uani 1 1 d . . . . .
H144 H 0.121777 0.829536 0.561683 0.040 Uiso 1 1 calc R U . . .
C145 C 0.33600(17) 0.70879(18) 0.55399(10) 0.0307(6) Uani 1 1 d . . . . .
H145 H 0.329327 0.666628 0.574757 0.037 Uiso 1 1 calc R U . . .
C146 C 0.32003(19) 0.7979(2) 0.49882(12) 0.0398(8) Uani 1 1 d . . . . .
H146 H 0.299274 0.830032 0.473544 0.048 Uiso 1 1 calc R U . . .
C147 C 0.38333(19) 0.8028(2) 0.51839(13) 0.0417(9) Uani 1 1 d . . . . .
H147 H 0.414898 0.838332 0.509576 0.050 Uiso 1 1 calc R U . . .
C148 C 0.66881(16) 0.62310(18) 0.64909(11) 0.0317(6) Uani 1 1 d . . . . .
H148 H 0.660818 0.621303 0.680242 0.038 Uiso 1 1 calc R U . . .
C149 C 0.65412(19) 0.6435(2) 0.57468(11) 0.0378(7) Uani 1 1 d . . . . .
H149 H 0.634751 0.658506 0.544721 0.045 Uiso 1 1 calc R U . . .
C150 C 0.71604(18) 0.60828(19) 0.58717(11) 0.0353(7) Uani 1 1 d . . . . .
H150 H 0.748003 0.594243 0.567271 0.042 Uiso 1 1 calc R U . . .
C151 C 0.8388(3) 0.6496(4) 0.6999(4) 0.110(3) Uani 1 1 d . U . . .
H15A H 0.830464 0.621126 0.731029 0.166 Uiso 1 1 calc R U . . .
H15B H 0.873494 0.682540 0.700785 0.166 Uiso 1 1 calc R U . . .
H15C H 0.793730 0.671263 0.687174 0.166 Uiso 1 1 calc R U . . .
C152 C 0.8802(3) 0.6513(3) 0.6241(2) 0.081(2) Uani 1 1 d . . . . .
H15D H 0.898859 0.623813 0.605706 0.122 Uiso 1 1 calc R U . . .
H15E H 0.835392 0.672991 0.610782 0.122 Uiso 1 1 calc R U . . .
H15F H 0.915156 0.684268 0.624393 0.122 Uiso 1 1 calc R U . . .
C153 C 0.9353(2) 0.5790(2) 0.6911(2) 0.0580(13) Uani 1 1 d . . . . .
H15G H 0.966420 0.573001 0.666000 0.070 Uiso 1 1 calc R U . . .
H15H H 0.959640 0.608645 0.705155 0.070 Uiso 1 1 calc R U . . .
C154 C 0.9273(3) 0.5155(3) 0.7257(2) 0.0599(13) Uani 1 1 d . . . . .
H15I H 0.974164 0.491919 0.730452 0.072 Uiso 1 1 calc R U . . .
H15J H 0.912267 0.522662 0.755129 0.072 Uiso 1 1 calc R U . . .
C155 C 0.9124(2) 0.4374(2) 0.68336(16) 0.0491(10) Uani 1 1 d . . . . .
H15K H 0.877825 0.410229 0.674208 0.074 Uiso 1 1 calc R U . . .
H15L H 0.932856 0.468051 0.655961 0.074 Uiso 1 1 calc R U . . .
H15M H 0.950594 0.409562 0.701167 0.074 Uiso 1 1 calc R U . . .
C156 C 0.8467(3) 0.4257(3) 0.75308(16) 0.0604(13) Uani 1 1 d . . . . .
H15N H 0.811782 0.399423 0.743376 0.091 Uiso 1 1 calc R U . . .
H15O H 0.886114 0.397396 0.768995 0.091 Uiso 1 1 calc R U . . .
H15P H 0.823567 0.447581 0.773814 0.091 Uiso 1 1 calc R U . . .
C157 C 0.3017(6) 0.4686(6) 1.0153(3) 0.134(4) Uani 1 1 d . U . . .
H15Q H 0.290964 0.440137 0.996431 0.201 Uiso 1 1 calc R U . . .
H15R H 0.344661 0.493163 1.003279 0.201 Uiso 1 1 calc R U . . .
H15S H 0.309919 0.441986 1.046953 0.201 Uiso 1 1 calc R U . . .
C158 C 0.1768(6) 0.4833(6) 1.0332(3) 0.137(4) Uani 1 1 d . U . . .
H15T H 0.139778 0.517409 1.030810 0.205 Uiso 1 1 calc R U . . .
H15U H 0.161986 0.453539 1.016261 0.205 Uiso 1 1 calc R U . . .
H15V H 0.183880 0.458886 1.065460 0.205 Uiso 1 1 calc R U . . .
C159 C 0.2620(6) 0.5531(3) 1.04216(18) 0.106(3) Uani 1 1 d . U . . .
H15W H 0.230136 0.542243 1.069398 0.127 Uiso 1 1 calc R U . . .
H15$ H 0.311228 0.540192 1.053214 0.127 Uiso 1 1 calc R U . . .
C160 C 0.2595(4) 0.6202(3) 1.02343(16) 0.0629(14) Uani 1 1 d . . . . .
H16A H 0.306942 0.636569 1.027836 0.076 Uiso 1 1 calc R U . . .
H16B H 0.224656 0.638197 1.041581 0.076 Uiso 1 1 calc R U . . .
C161 C 0.2153(9) 0.7085(5) 0.9590(4) 0.063(4) Uani 0.432(13) 1 d D U P A 1
H16C H 0.163089 0.707848 0.957196 0.094 Uiso 0.432(13) 1 calc R U P A 1
H16D H 0.235255 0.728027 0.928351 0.094 Uiso 0.432(13) 1 calc R U P A 1
H16E H 0.228452 0.734235 0.979232 0.094 Uiso 0.432(13) 1 calc R U P A 1
C162 C 0.3272(8) 0.6646(8) 0.9628(4) 0.079(5) Uani 0.432(13) 1 d D U P A 1
H16F H 0.332153 0.685320 0.929797 0.119 Uiso 0.432(13) 1 calc R U P A 1
H16G H 0.356312 0.624235 0.971801 0.119 Uiso 0.432(13) 1 calc R U P A 1
H16H H 0.343235 0.694475 0.979390 0.119 Uiso 0.432(13) 1 calc R U P A 1
C61B C 0.1614(6) 0.6758(5) 0.9818(4) 0.074(3) Uani 0.568(13) 1 d D U P A 2
H61D H 0.164460 0.711344 0.995797 0.111 Uiso 0.568(13) 1 calc R U P A 2
H61E H 0.132813 0.640810 1.001630 0.111 Uiso 0.568(13) 1 calc R U P A 2
H61F H 0.138726 0.692240 0.951783 0.111 Uiso 0.568(13) 1 calc R U P A 2
C62B C 0.2716(7) 0.7032(5) 0.9463(3) 0.065(3) Uani 0.568(13) 1 d D U P A 2
H62D H 0.285857 0.732223 0.964024 0.097 Uiso 0.568(13) 1 calc R U P A 2
H62E H 0.236559 0.726060 0.923230 0.097 Uiso 0.568(13) 1 calc R U P A 2
H62F H 0.313720 0.690543 0.931122 0.097 Uiso 0.568(13) 1 calc R U P A 2
C163 C 0.2731(3) 0.4172(3) 0.53918(14) 0.0548(12) Uani 1 1 d . . . . .
H16I H 0.258882 0.455723 0.548626 0.082 Uiso 1 1 calc R U . . .
H16J H 0.319950 0.400640 0.552100 0.082 Uiso 1 1 calc R U . . .
H16K H 0.275905 0.429121 0.505672 0.082 Uiso 1 1 calc R U . . .
C164 C 0.2429(4) 0.3089(3) 0.54113(16) 0.079(2) Uani 1 1 d . . . . .
H16L H 0.208042 0.274423 0.552010 0.118 Uiso 1 1 calc R U . . .
H16M H 0.245853 0.321306 0.507611 0.118 Uiso 1 1 calc R U . . .
H16N H 0.289897 0.292826 0.554039 0.118 Uiso 1 1 calc R U . . .
C165 C 0.1469(4) 0.3751(5) 0.5363(2) 0.038(2) Uani 0.547(18) 1 d . . P B 1
H16O H 0.148499 0.396935 0.502847 0.046 Uiso 0.547(18) 1 calc R U P B 1
H16P H 0.124197 0.332303 0.541711 0.046 Uiso 0.547(18) 1 calc R U P B 1
C166 C 0.1063(6) 0.4164(7) 0.5603(3) 0.041(2) Uani 0.547(18) 1 d . . P B 1
H16Q H 0.057223 0.425483 0.548104 0.050 Uiso 0.547(18) 1 calc R U P B 1
H16R H 0.130198 0.458497 0.555458 0.050 Uiso 0.547(18) 1 calc R U P B 1
C1B5 C 0.1565(7) 0.4177(8) 0.5389(3) 0.055(4) Uani 0.453(18) 1 d . . P B 2
H1B1 H 0.166111 0.458823 0.546021 0.065 Uiso 0.453(18) 1 calc R U P B 2
H1B2 H 0.150342 0.427541 0.505402 0.065 Uiso 0.453(18) 1 calc R U P B 2
C1B6 C 0.0912(7) 0.3872(11) 0.5637(4) 0.050(4) Uani 0.453(18) 1 d . . P B 2
H1B3 H 0.048532 0.415767 0.553080 0.061 Uiso 0.453(18) 1 calc R U P B 2
H1B4 H 0.083510 0.344450 0.558468 0.061 Uiso 0.453(18) 1 calc R U P B 2
C167 C 0.0913(2) 0.4340(3) 0.63182(18) 0.0540(11) Uani 1 1 d . . . . .
H16S H 0.127401 0.466963 0.619789 0.081 Uiso 1 1 calc R U . . .
H16T H 0.043593 0.453396 0.623169 0.081 Uiso 1 1 calc R U . . .
H16U H 0.094569 0.418140 0.665291 0.081 Uiso 1 1 calc R U . . .
C168 C 0.0494(2) 0.3296(3) 0.6307(2) 0.0671(15) Uani 1 1 d . . . . .
H16V H 0.049546 0.317184 0.664281 0.101 Uiso 1 1 calc R U . . .
H16W H 0.002248 0.347867 0.619509 0.101 Uiso 1 1 calc R U . . .
H16Y H 0.060224 0.291046 0.620540 0.101 Uiso 1 1 calc R U . . .
C169 C 0.0851(3) 0.6155(3) 0.5743(3) 0.0782(19) Uani 1 1 d . . . . .
H16Z H 0.123890 0.583714 0.574425 0.117 Uiso 1 1 calc R U . . .
H169 H 0.090455 0.632681 0.600488 0.117 Uiso 1 1 calc R U . . .
H160 H 0.039051 0.594255 0.576566 0.117 Uiso 1 1 calc R U . . .
C170 C 0.0287(2) 0.7146(3) 0.5342(2) 0.0719(17) Uani 1 1 d . . . . .
H17A H 0.027995 0.751786 0.506393 0.108 Uiso 1 1 calc R U . . .
H17B H -0.016554 0.691758 0.537082 0.108 Uiso 1 1 calc R U . . .
H17C H 0.034849 0.730184 0.561004 0.108 Uiso 1 1 calc R U . . .
C171 C 0.0722(6) 0.6569(7) 0.4865(4) 0.061(3) Uani 0.64(2) 1 d . . P C 1
H17D H 0.033811 0.624766 0.490975 0.073 Uiso 0.64(2) 1 calc R U P C 1
H17E H 0.055670 0.697872 0.463881 0.073 Uiso 0.64(2) 1 calc R U P C 1
C172 C 0.1373(5) 0.6314(7) 0.4694(4) 0.064(3) Uani 0.64(2) 1 d . U P C 1
H17F H 0.128197 0.626020 0.438872 0.077 Uiso 0.64(2) 1 calc R U P C 1
H17G H 0.150926 0.588169 0.490480 0.077 Uiso 0.64(2) 1 calc R U P C 1
C1B1 C 0.0945(8) 0.6221(13) 0.5019(6) 0.054(5) Uani 0.36(2) 1 d . . P C 2
H1B5 H 0.047712 0.604051 0.498254 0.065 Uiso 0.36(2) 1 calc R U P C 2
H1B6 H 0.129202 0.585850 0.514974 0.065 Uiso 0.36(2) 1 calc R U P C 2
C1B2 C 0.1230(10) 0.6703(14) 0.4544(6) 0.064(5) Uani 0.36(2) 1 d . U P C 2
H1B7 H 0.120566 0.650031 0.429183 0.077 Uiso 0.36(2) 1 calc R U P C 2
H1B8 H 0.095631 0.712289 0.445786 0.077 Uiso 0.36(2) 1 calc R U P C 2
C173 C 0.2062(5) 0.7356(4) 0.42502(16) 0.099(3) Uani 1 1 d . . . . .
H17H H 0.164999 0.765534 0.422982 0.148 Uiso 1 1 calc R U . . .
H17I H 0.250143 0.758181 0.427191 0.148 Uiso 1 1 calc R U . . .
H17J H 0.208472 0.720572 0.397620 0.148 Uiso 1 1 calc R U . . .
C174 C 0.2619(4) 0.6364(3) 0.4669(2) 0.0772(19) Uani 1 1 d . . . . .
H17K H 0.259100 0.597917 0.493795 0.116 Uiso 1 1 calc R U . . .
H17L H 0.263560 0.622507 0.439034 0.116 Uiso 1 1 calc R U . . .
H17M H 0.305231 0.660116 0.468605 0.116 Uiso 1 1 calc R U . . .
N1A N 0.8030(2) 0.8475(3) 0.34688(13) 0.0572(11) Uani 1 1 d . . . . .
O11 O 0.8546(2) 0.8094(2) 0.35298(11) 0.0595(9) Uani 1 1 d . . . . .
O12 O 0.7832(2) 0.8754(3) 0.30702(14) 0.0959(19) Uani 1 1 d . . . . .
O13 O 0.7667(2) 0.8548(3) 0.37947(14) 0.0871(16) Uani 1 1 d . . . . .
N2A N 0.10043(17) 0.4955(2) 0.43217(11) 0.0431(7) Uani 1 1 d D . . . .
O21A O 0.1617(6) 0.4844(10) 0.4277(5) 0.063(4) Uani 0.5 1 d D . P D 1
O22A O 0.0875(7) 0.5557(6) 0.4111(7) 0.141(7) Uani 0.5 1 d D . P D 1
O23A O 0.0511(4) 0.4654(8) 0.4458(4) 0.105(5) Uani 0.5 1 d D . P D 1
O21B O 0.1651(6) 0.5007(9) 0.4408(5) 0.068(4) Uani 0.5 1 d D . P D 2
O22B O 0.0557(5) 0.5330(6) 0.4340(4) 0.080(3) Uani 0.5 1 d D . P D 2
O23B O 0.0886(8) 0.4408(5) 0.4288(5) 0.102(4) Uani 0.5 1 d D . P D 2
N3A N 0.27182(19) 0.5387(2) 0.61507(14) 0.0482(8) Uani 1 1 d . . . . .
O31 O 0.3028(2) 0.57349(18) 0.63488(12) 0.0565(8) Uani 1 1 d . . . . .
O32 O 0.2614(2) 0.48027(19) 0.63101(15) 0.0706(11) Uani 1 1 d . . . . .
O33 O 0.2499(3) 0.5665(2) 0.57521(15) 0.0770(12) Uani 1 1 d . . . . .
N5A N 0.4805(2) 0.3331(2) 0.54202(12) 0.0518(9) Uani 1 1 d . . . . .
O51 O 0.5353(3) 0.3017(3) 0.53898(17) 0.103(2) Uani 1 1 d . . . . .
O52 O 0.4757(3) 0.3667(2) 0.56756(15) 0.0779(12) Uani 1 1 d . . . . .
O53 O 0.4291(3) 0.3248(3) 0.51944(15) 0.0973(18) Uani 1 1 d . . . . .
N6A N 0.55555(15) 0.13591(18) 0.72225(11) 0.0390(7) Uani 1 1 d . . . . .
O61 O 0.58533(17) 0.08574(17) 0.74589(13) 0.0572(9) Uani 1 1 d . . . . .
O63 O 0.56122(16) 0.15189(18) 0.67845(11) 0.0509(7) Uani 1 1 d . . . . .
O62 O 0.52060(17) 0.17149(17) 0.74050(12) 0.0512(7) Uani 1 1 d . . . . .
N7A N 0.77860(16) 0.96459(17) 0.88379(12) 0.0386(6) Uani 1 1 d . . . . .
O71 O 0.81401(17) 0.93014(15) 0.86375(10) 0.0446(6) Uani 1 1 d . . . . .
O72 O 0.7684(2) 1.02356(17) 0.86607(13) 0.0600(9) Uani 1 1 d . . . . .
O73 O 0.7540(2) 0.93793(19) 0.92258(13) 0.0640(10) Uani 1 1 d . . . . .
N8A N 0.0786(6) 0.8660(5) 0.4643(2) 0.074(3) Uani 0.5 1 d D U P . .
O81 O 0.0496(6) 0.8811(6) 0.4954(4) 0.112(4) Uani 0.5 1 d D U P . .
O82 O 0.1435(4) 0.8574(4) 0.46753(17) 0.0570(19) Uani 0.5 1 d . . P . .
O83 O 0.0491(4) 0.8379(6) 0.43776(18) 0.098(4) Uani 0.5 1 d . U P . .
N9A N 0.40301(16) 0.98859(18) 0.93466(10) 0.0366(6) Uani 1 1 d . . . . .
O91 O 0.4521(2) 1.0229(3) 0.9333(2) 0.110(2) Uani 1 1 d . . . . .
O92 O 0.4117(3) 0.9348(3) 0.9283(2) 0.0903(16) Uani 1 1 d . . . . .
O93 O 0.33992(16) 1.00191(19) 0.94266(15) 0.0643(10) Uani 1 1 d . . . . .
N10A N 0.2038(2) 0.8889(2) 0.73346(12) 0.0472(8) Uani 1 1 d . . . . .
O102 O 0.2198(3) 0.9370(2) 0.74695(13) 0.0723(12) Uani 1 1 d . . . . .
O103 O 0.2194(3) 0.8899(2) 0.69313(12) 0.0665(10) Uani 1 1 d . . . . .
O101 O 0.1731(2) 0.84215(19) 0.75958(13) 0.0631(10) Uani 1 1 d . . . . .
N11A N 0.3975(3) 0.3487(3) 0.96345(14) 0.0677(13) Uani 1 1 d . . . . .
O111 O 0.4316(2) 0.3229(3) 0.93617(12) 0.0898(17) Uani 1 1 d . . . . .
O112 O 0.4318(3) 0.3673(3) 0.9940(2) 0.0999(17) Uani 1 1 d . . . . .
O113 O 0.3341(2) 0.3467(2) 0.96567(12) 0.0615(9) Uani 1 1 d . . . . .
N12A N 0.6868(2) 0.3436(2) 0.84594(13) 0.0506(9) Uani 1 1 d . . . . .
O123 O 0.63646(17) 0.30671(18) 0.85317(11) 0.0506(7) Uani 1 1 d . . . . .
O121 O 0.7083(2) 0.3676(3) 0.80635(13) 0.0784(14) Uani 1 1 d . . . . .
O122 O 0.7218(2) 0.3534(2) 0.87801(13) 0.0697(11) Uani 1 1 d . . . . .
N13A N 0.9712(2) 0.1666(2) 0.95516(12) 0.0567(11) Uani 1 1 d . . . . .
O133 O 0.9233(3) 0.1683(5) 0.97914(17) 0.147(3) Uani 1 1 d . U . . .
O131 O 1.0318(4) 0.1875(5) 0.9598(2) 0.144(3) Uani 1 1 d . . . . .
O132 O 0.9710(4) 0.1404(3) 0.92503(18) 0.108(2) Uani 1 1 d . . . . .
N14A N 0.04983(15) 0.36458(19) 0.77673(12) 0.0429(8) Uani 1 1 d . . . . .
O141 O 0.05362(18) 0.3500(2) 0.81989(11) 0.0562(8) Uani 1 1 d . . . . .
O143 O 0.01809(18) 0.32840(19) 0.75864(12) 0.0563(8) Uani 1 1 d . . . . .
O142 O 0.07863(18) 0.41387(19) 0.75206(14) 0.0640(10) Uani 1 1 d . . . . .
N15A N 0.0199(4) 0.7293(5) 0.6725(4) 0.068(3) Uani 0.5 1 d D . P . .
O151 O 0.0486(3) 0.6964(3) 0.6538(2) 0.0432(13) Uani 0.5 1 d D . P . .
O152 O 0.0323(7) 0.7094(9) 0.7137(5) 0.153(6) Uani 0.5 1 d D U P . .
O153 O -0.0245(5) 0.7721(5) 0.6503(4) 0.091(3) Uani 0.5 1 d D U P . .
N16A N 0.5222(8) 0.9052(7) 0.5401(5) 0.105(4) Uani 0.5 1 d D U P . .
O162 O 0.5002(7) 0.9189(7) 0.4955(5) 0.116(4) Uani 0.5 1 d D U P . .
O161 O 0.5722(6) 0.8599(5) 0.5469(3) 0.088(3) Uani 0.5 1 d D U P . .
O163 O 0.4908(8) 0.9500(7) 0.5559(5) 0.116(4) Uani 0.5 1 d D U P . .
N4A N 0.5475(4) 0.7335(4) 0.8114(3) 0.060(2) Uani 0.5 1 d D . P E 1
O41A O 0.5742(3) 0.7839(4) 0.7869(3) 0.079(3) Uani 0.5 1 d D . P E 1
O42A O 0.4922(6) 0.7367(6) 0.8319(3) 0.118(5) Uani 0.5 1 d D . P E 1
O43A O 0.5676(4) 0.6772(4) 0.8150(2) 0.0595(18) Uani 0.5 1 d D . P E 1
O6W O 0.4156(4) 0.6494(6) 0.8782(3) 0.082(3) Uani 0.5 1 d . . P F 2
O1C O 0.0623(2) 0.9873(2) 0.87784(13) 0.0669(10) Uani 1 1 d . . . . .
C1C C 0.0358(3) 0.9900(2) 0.91362(17) 0.0528(10) Uani 1 1 d . . . . .
O11C C -0.0410(3) 0.9764(4) 0.9257(3) 0.082(2) Uani 1 1 d . . . . .
H11D H -0.051007 0.981267 0.956181 0.123 Uiso 1 1 calc R U . . .
H11E H -0.071384 1.007224 0.903081 0.123 Uiso 1 1 calc R U . . .
H11F H -0.051053 0.931688 0.925896 0.123 Uiso 1 1 calc R U . . .
O12C C 0.0812(3) 1.0050(3) 0.9499(2) 0.0667(14) Uani 1 1 d . . . . .
H12A H 0.051262 1.005142 0.976437 0.100 Uiso 1 1 calc R U . . .
H12B H 0.119365 0.971543 0.959322 0.100 Uiso 1 1 calc R U . . .
H12C H 0.102374 1.047871 0.937209 0.100 Uiso 1 1 calc R U . . .
O2C O 0.5553(2) 0.5189(2) 0.62220(13) 0.0640(10) Uani 1 1 d . . . . .
C2C C 0.5316(3) 0.5156(2) 0.58596(18) 0.0543(11) Uani 1 1 d . . . . .
C21C C 0.4533(3) 0.5266(4) 0.5758(3) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.444029 0.522099 0.545360 0.123 Uiso 1 1 calc R U . . .
H21B H 0.426001 0.494402 0.598875 0.123 Uiso 1 1 calc R U . . .
H21C H 0.438732 0.570681 0.576385 0.123 Uiso 1 1 calc R U . . .
C22C C 0.5785(3) 0.5006(3) 0.5504(2) 0.0635(13) Uani 1 1 d . . . . .
H22A H 0.549682 0.500138 0.524016 0.095 Uiso 1 1 calc R U . . .
H22B H 0.614763 0.534059 0.540660 0.095 Uiso 1 1 calc R U . . .
H22C H 0.602086 0.457769 0.563140 0.095 Uiso 1 1 calc R U . . .
C3C C 0.7232(5) 0.9499(4) 0.7373(3) 0.0460(19) Uani 0.5 1 d . . P . .
O3C O 0.7009(3) 0.9418(3) 0.70287(15) 0.0378(11) Uani 0.5 1 d . . P . .
C31C C 0.8023(6) 0.9568(5) 0.7409(3) 0.058(2) Uani 0.5 1 d . . P . .
H31A H 0.813059 0.963123 0.770645 0.088 Uiso 0.5 1 calc R U P . .
H31B H 0.827356 0.917279 0.738255 0.088 Uiso 0.5 1 calc R U P . .
H31C H 0.818190 0.994609 0.716280 0.088 Uiso 0.5 1 calc R U P . .
C32C C 0.6730(5) 0.9445(4) 0.7792(2) 0.046(2) Uani 0.5 1 d . . P . .
H32A H 0.700027 0.952491 0.804122 0.070 Uiso 0.5 1 calc R U P . .
H32B H 0.633763 0.976939 0.770350 0.070 Uiso 0.5 1 calc R U P . .
H32C H 0.653383 0.900635 0.789465 0.070 Uiso 0.5 1 calc R U P . .
C4C C 0.1737(8) 0.5480(5) 0.7653(3) 0.067(3) Uani 0.5 1 d . U P . .
O4C O 0.2211(9) 0.5449(5) 0.7867(4) 0.145(6) Uani 0.5 1 d . U P . .
C41C C 0.1111(11) 0.5441(8) 0.7929(4) 0.101(5) Uani 0.5 1 d . U P . .
H41A H 0.068745 0.546790 0.773939 0.152 Uiso 0.5 1 calc R U P . .
H41B H 0.111929 0.502462 0.817337 0.152 Uiso 0.5 1 calc R U P . .
H41C H 0.109549 0.580206 0.806515 0.152 Uiso 0.5 1 calc R U P . .
C42C C 0.1645(4) 0.5529(4) 0.7170(2) 0.0379(15) Uani 0.5 1 d . U P . .
H42A H 0.113383 0.554654 0.710128 0.057 Uiso 0.5 1 calc R U P . .
H42B H 0.186748 0.592658 0.697963 0.057 Uiso 0.5 1 calc R U P . .
H42C H 0.187119 0.514726 0.710516 0.057 Uiso 0.5 1 calc R U P . .
O1W O 0.91510(19) 0.7825(2) 0.44045(11) 0.0565(8) Uani 1 1 d . . . . .
O3W O 0.3570(5) 0.4748(6) 0.7149(3) 0.113(5) Uani 0.5 1 d . . P . .
O4W O 0.4931(6) 0.5363(5) 0.7038(3) 0.081(3) Uani 0.5 1 d . . P . .
O5W O 0.7038(5) 0.9994(3) 0.35387(18) 0.0584(19) Uani 0.5 1 d . . P . .
O7W O 0.6075(5) 0.5209(4) 0.7689(3) 0.145(3) Uani 1 1 d . . . . .
O8W O 0.5819(3) 0.2944(4) 0.9461(2) 0.119(2) Uani 1 1 d . . . . .
O9W O 0.7796(6) 0.6031(5) 0.8177(3) 0.178(4) Uani 1 1 d . . . . .
O10W O 0.62105(16) 0.26689(17) 0.61921(10) 0.0474(7) Uani 1 1 d . . . . .
O11W O 0.4252(5) 0.1786(4) 0.5398(3) 0.144(3) Uani 1 1 d . . . . .
O12W O 0.4835(6) 0.0976(5) 0.6227(4) 0.180(4) Uani 1 1 d . U . . .
O13W O 0.8758(4) 1.0409(4) 0.7910(3) 0.064(2) Uani 0.5 1 d . . P . .
O14W O 0.5553(7) 0.9088(6) 0.7096(4) 0.108(4) Uani 0.5 1 d . . P . .
O15W O 0.9282(6) 0.6172(4) 0.8003(3) 0.159(3) Uani 1 1 d . . . . .
O16W O 0.9778(6) 0.5401(6) 0.8834(5) 0.213(5) Uani 1 1 d . . . . .
O17W O 0.6609(4) 0.6454(3) 0.7559(2) 0.123(3) Uani 1 1 d . . . . .
O18W O 1.0270(5) 0.6052(6) 0.9556(3) 0.187(4) Uani 1 1 d . U . . .
O19W O 0.11488(16) 0.23011(17) 0.87807(10) 0.0463(7) Uani 1 1 d . . . . .
O20W O 0.9571(5) 0.4139(6) 0.8728(4) 0.093(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N9 2.022(3) . ?
Pd1 N18 2.029(3) . ?
Pd1 N2 2.049(3) . ?
Pd1 N1 2.057(4) . ?
Pd2 N26 2.018(3) . ?
Pd2 N17 2.021(3) . ?
Pd2 N3 2.055(3) . ?
Pd2 N4 2.059(3) . ?
Pd3 N13 2.033(3) . ?
Pd3 N15 2.039(3) . ?
Pd3 N6 2.059(3) . ?
Pd3 N5 2.061(3) . ?
Pd4 N22 2.022(2) . ?
Pd4 N24 2.036(3) . ?
Pd4 N8 2.049(3) . ?
Pd4 N7 2.054(3) . ?
S1 C11 1.747(3) . ?
S1 C6 1.749(3) . ?
S2 C36 1.762(3) . ?
S2 C33 1.764(3) . ?
N1 C56 1.465(8) . ?
N1 C55 1.475(10) . ?
N1 C54 1.492(5) . ?
N2 C51 1.465(6) . ?
N2 C52 1.476(7) . ?
N2 C53 1.498(6) . ?
N3 C61 1.467(5) . ?
N3 C60 1.487(5) . ?
N3 C62 1.499(5) . ?
N4 C58 1.465(6) . ?
N4 C59 1.488(5) . ?
N4 C57 1.491(5) . ?
N5 C67 1.474(6) . ?
N5 C68 1.487(6) . ?
N5 C66 1.495(6) . ?
N6 C63 1.450(7) . ?
N6 C64 1.493(6) . ?
N6 C65 1.506(7) . ?
N7 C70 1.452(6) . ?
N7 C69 1.486(5) . ?
N7 C71 1.515(5) . ?
N8 C74 1.473(5) . ?
N8 C72 1.491(5) . ?
N8 C73 1.499(6) . ?
N9 C1 1.315(4) . ?
N9 C2 1.377(5) . ?
N10 C1 1.357(4) . ?
N10 C3 1.374(5) . ?
N10 C4 1.425(4) . ?
N11 C12 1.407(4) . ?
N11 C7 1.411(4) . ?
N11 C10 1.449(5) . ?
N12 C20 1.339(4) . ?
N12 C21 1.377(4) . ?
N12 C8 1.432(4) . ?
N13 C20 1.323(4) . ?
N13 C22 1.378(5) . ?
N14 C23 1.346(4) . ?
N14 C24 1.384(4) . ?
N14 C13 1.437(4) . ?
N15 C23 1.324(4) . ?
N15 C25 1.375(4) . ?
N16 C17 1.359(4) . ?
N16 C18 1.375(4) . ?
N16 C15 1.431(4) . ?
N17 C17 1.319(4) . ?
N17 C19 1.378(4) . ?
N18 C26 1.315(4) . ?
N18 C27 1.372(5) . ?
N19 C26 1.351(4) . ?
N19 C28 1.387(4) . ?
N19 C29 1.424(4) . ?
N20 C32 1.410(4) . ?
N20 C37 1.414(3) . ?
N20 C35 1.428(5) . ?
N21 C45 1.345(4) . ?
N21 C46 1.369(4) . ?
N21 C31 1.421(3) . ?
N22 C45 1.327(4) . ?
N22 C47 1.369(4) . ?
N23 C48 1.343(4) . ?
N23 C49 1.376(4) . ?
N23 C38 1.433(3) . ?
N24 C48 1.326(4) . ?
N24 C50 1.368(4) . ?
N25 C42 1.348(4) . ?
N25 C43 1.383(4) . ?
N25 C40 1.426(3) . ?
N26 C42 1.321(4) . ?
N26 C44 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 C9 1.388(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.379(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.399(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.365(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.363(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.358(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 C34 1.389(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(4) . ?
C32 C33 1.401(4) . ?
C33 C34 1.391(4) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.395(4) . ?
C36 C37 1.401(4) . ?
C37 C38 1.400(4) . ?
C38 C39 1.384(4) . ?
C39 C40 1.395(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.349(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.364(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.364(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.491(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.485(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.430(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.432(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Pd5 N118 2.014(3) . ?
Pd5 N117 2.022(3) . ?
Pd5 N102 2.051(3) . ?
Pd5 N101 2.053(3) . ?
Pd6 N126 2.020(3) . ?
Pd6 N109 2.025(3) . ?
Pd6 N104 2.040(3) . ?
Pd6 N103 2.046(4) . ?
Pd7 N124 2.022(2) . ?
Pd7 N122 2.030(3) . ?
Pd7 N106 2.046(3) . ?
Pd7 N105 2.052(3) . ?
Pd8 N113 2.020(3) . ?
Pd8 N115 2.034(3) . ?
Pd8 N107 2.058(3) . ?
Pd8 N108 2.064(4) . ?
S3 C108 1.762(3) . ?
S3 C119 1.766(3) . ?
S4 C136 1.755(4) . ?
S4 C131 1.759(4) . ?
N101 C151 1.460(6) . ?
N101 C152 1.468(6) . ?
N101 C153 1.484(5) . ?
N102 C154 1.462(5) . ?
N102 C156 1.479(5) . ?
N102 C155 1.518(5) . ?
N103 C161 1.337(11) . ?
N103 C62B 1.399(9) . ?
N103 C160 1.442(6) . ?
N103 C61B 1.625(11) . ?
N103 C162 1.676(14) . ?
N104 C157 1.426(9) . ?
N104 C159 1.438(6) . ?
N104 C158 1.443(9) . ?
N105 C168 1.468(6) . ?
N105 C1B6 1.469(11) . ?
N105 C167 1.480(6) . ?
N105 C166 1.561(10) . ?
N106 C163 1.465(6) . ?
N106 C164 1.482(7) . ?
N106 C165 1.491(7) . ?
N106 C1B5 1.581(12) . ?
N107 C170 1.469(8) . ?
N107 C169 1.472(8) . ?
N107 C171 1.512(9) . ?
N107 C1B1 1.545(16) . ?
N108 C173 1.466(8) . ?
N108 C174 1.470(8) . ?
N108 C1B2 1.498(17) . ?
N108 C172 1.546(11) . ?
N109 C126 1.328(6) . ?
N109 C127 1.370(7) . ?
N110 C126 1.358(5) . ?
N110 C128 1.359(6) . ?
N110 C129 1.432(4) . ?
N111 C135 1.416(6) . ?
N111 C137 1.422(4) . ?
N111 C132 1.424(4) . ?
N112 C142 1.341(4) . ?
N112 C143 1.377(4) . ?
N112 C133 1.427(4) . ?
N113 C142 1.327(4) . ?
N113 C144 1.383(5) . ?
N114 C145 1.339(4) . ?
N114 C147 1.389(4) . ?
N114 C138 1.433(4) . ?
N115 C145 1.320(4) . ?
N115 C146 1.378(5) . ?
N116 C148 1.352(4) . ?
N116 C149 1.383(4) . ?
N116 C140 1.432(4) . ?
N117 C148 1.317(4) . ?
N117 C150 1.376(4) . ?
N118 C101 1.324(4) . ?
N118 C102 1.379(4) . ?
N119 C101 1.347(4) . ?
N119 C103 1.384(4) . ?
N119 C104 1.425(3) . ?
N120 C107 1.411(3) . ?
N120 C114 1.414(3) . ?
N120 C110 1.424(5) . ?
N121 C111 1.341(4) . ?
N121 C113 1.383(4) . ?
N121 C106 1.431(3) . ?
N122 C111 1.325(4) . ?
N122 C112 1.377(5) . ?
N123 C120 1.343(4) . ?
N123 C122 1.375(4) . ?
N123 C115 1.426(3) . ?
N124 C120 1.323(4) . ?
N124 C121 1.374(4) . ?
N125 C123 1.348(4) . ?
N125 C124 1.383(4) . ?
N125 C117 1.425(4) . ?
N126 C123 1.324(4) . ?
N126 C125 1.375(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.361(4) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C105 1.387(4) . ?
C104 C109 1.391(4) . ?
C105 C106 1.385(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.402(4) . ?
C107 C108 1.402(4) . ?
C108 C109 1.392(4) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 0.9500 . ?
C112 C113 1.364(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C119 1.400(4) . ?
C114 C115 1.402(4) . ?
C115 C116 1.386(4) . ?
C116 C117 1.389(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.390(4) . ?
C118 C119 1.388(4) . ?
C118 H118 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.359(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C125 1.356(5) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.365(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.376(6) . ?
C129 C134 1.391(5) . ?
C130 C131 1.391(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.396(4) . ?
C132 C133 1.395(5) . ?
C133 C134 1.388(4) . ?
C134 H134 0.9500 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 C141 1.388(5) . ?
C136 C137 1.401(4) . ?
C137 C138 1.404(5) . ?
C138 C139 1.388(4) . ?
C139 C140 1.392(4) . ?
C139 H139 0.9500 . ?
C140 C141 1.377(5) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 C144 1.364(5) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C147 1.356(5) . ?
C146 H146 0.9500 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C150 1.361(5) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 C154 1.468(7) . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C154 H15I 0.9900 . ?
C154 H15J 0.9900 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C157 H15S 0.9800 . ?
C158 H15T 0.9800 . ?
C158 H15U 0.9800 . ?
C158 H15V 0.9800 . ?
C159 C160 1.382(9) . ?
C159 H15W 0.9900 . ?
C159 H15$ 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C164 H16M 0.9800 . ?
C164 H16N 0.9800 . ?
C165 C166 1.491(16) . ?
C165 H16O 0.9900 . ?
C165 H16P 0.9900 . ?
C166 H16Q 0.9900 . ?
C166 H16R 0.9900 . ?
C1B5 C1B6 1.49(2) . ?
C1B5 H1B1 0.9900 . ?
C1B5 H1B2 0.9900 . ?
C1B6 H1B3 0.9900 . ?
C1B6 H1B4 0.9900 . ?
C167 H16S 0.9800 . ?
C167 H16T 0.9800 . ?
C167 H16U 0.9800 . ?
C168 H16V 0.9800 . ?
C168 H16W 0.9800 . ?
C168 H16Y 0.9800 . ?
C169 H16Z 0.9800 . ?
C169 H169 0.9800 . ?
C169 H160 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.470(17) . ?
C171 H17D 0.9900 . ?
C171 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C1B1 C1B2 1.61(3) . ?
C1B1 H1B5 0.9900 . ?
C1B1 H1B6 0.9900 . ?
C1B2 H1B7 0.9900 . ?
C1B2 H1B8 0.9900 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C174 H17M 0.9800 . ?
N1A O11 1.225(6) . ?
N1A O13 1.241(5) . ?
N1A O12 1.245(6) . ?
N2A O23A 1.145(9) . ?
N2A O22B 1.153(8) . ?
N2A O21A 1.178(12) . ?
N2A O23B 1.234(10) . ?
N2A O21B 1.258(12) . ?
N2A O22A 1.278(11) . ?
N3A O32 1.223(6) . ?
N3A O31 1.249(5) . ?
N3A O33 1.257(6) . ?
N5A O52 1.208(6) . ?
N5A O51 1.228(6) . ?
N5A O53 1.239(6) . ?
N6A O61 1.229(5) . ?
N6A O62 1.236(5) . ?
N6A O63 1.283(4) . ?
N7A O72 1.231(5) . ?
N7A O73 1.242(5) . ?
N7A O71 1.258(5) . ?
N8A O81 1.208(13) . ?
N8A O82 1.223(13) . ?
N8A O83 1.281(11) . ?
N9A O91 1.186(5) . ?
N9A O92 1.230(6) . ?
N9A O93 1.244(4) . ?
N10A O101 1.233(5) . ?
N10A O103 1.255(5) . ?
N10A O102 1.263(5) . ?
N11A O113 1.189(6) . ?
N11A O111 1.280(6) . ?
N11A O112 1.303(8) . ?
N12A O123 1.223(5) . ?
N12A O121 1.232(5) . ?
N12A O122 1.258(5) . ?
N13A O133 1.156(6) . ?
N13A O132 1.209(6) . ?
N13A O131 1.256(6) . ?
N14A O142 1.236(5) . ?
N14A O143 1.245(5) . ?
N14A O141 1.265(5) . ?
N15A O151 1.148(9) . ?
N15A O152 1.226(14) . ?
N15A O153 1.265(12) . ?
N16A O161 1.302(14) . ?
N16A O163 1.314(14) . ?
N16A O162 1.374(14) . ?
N4A O42A 1.213(10) . ?
N4A O43A 1.227(10) . ?
N4A O41A 1.235(10) . ?
O1C C1C 1.207(6) . ?
C1C O11C 1.496(8) . ?
C1C O12C 1.518(8) . ?
O11C H11D 0.9800 . ?
O11C H11E 0.9800 . ?
O11C H11F 0.9800 . ?
O12C H12A 0.9800 . ?
O12C H12B 0.9800 . ?
O12C H12C 0.9800 . ?
O2C C2C 1.221(6) . ?
C2C C22C 1.486(8) . ?
C2C C21C 1.500(7) . ?
C21C H21A 0.9800 . ?
C21C H21B 0.9800 . ?
C21C H21C 0.9800 . ?
C22C H22A 0.9800 . ?
C22C H22B 0.9800 . ?
C22C H22C 0.9800 . ?
C3C O3C 1.198(9) . ?
C3C C31C 1.502(16) . ?
C3C C32C 1.553(11) . ?
C31C H31A 0.9800 . ?
C31C H31B 0.9800 . ?
C31C H31C 0.9800 . ?
C32C H32A 0.9800 . ?
C32C H32B 0.9800 . ?
C32C H32C 0.9800 . ?
C4C O4C 1.098(15) . ?
C4C C41C 1.42(2) . ?
C4C C42C 1.459(11) . ?
C41C H41A 0.9800 . ?
C41C H41B 0.9800 . ?
C41C H41C 0.9800 . ?
C42C H42A 0.9800 . ?
C42C H42B 0.9800 . ?
C42C H42C 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
N9 Pd1 N18 87.61(13) . . ?
N9 Pd1 N2 176.04(15) . . ?
N18 Pd1 N2 93.92(13) . . ?
N9 Pd1 N1 92.84(14) . . ?
N18 Pd1 N1 175.81(18) . . ?
N2 Pd1 N1 85.90(15) . . ?
N26 Pd2 N17 85.90(11) . . ?
N26 Pd2 N3 93.50(11) . . ?
N17 Pd2 N3 177.76(11) . . ?
N26 Pd2 N4 178.54(11) . . ?
N17 Pd2 N4 94.65(12) . . ?
N3 Pd2 N4 86.00(12) . . ?
N13 Pd3 N15 86.83(11) . . ?
N13 Pd3 N6 93.17(13) . . ?
N15 Pd3 N6 172.13(14) . . ?
N13 Pd3 N5 178.19(13) . . ?
N15 Pd3 N5 93.35(12) . . ?
N6 Pd3 N5 86.90(14) . . ?
N22 Pd4 N24 86.80(10) . . ?
N22 Pd4 N8 179.03(13) . . ?
N24 Pd4 N8 93.32(11) . . ?
N22 Pd4 N7 92.92(11) . . ?
N24 Pd4 N7 175.40(13) . . ?
N8 Pd4 N7 86.88(12) . . ?
C11 S1 C6 99.80(15) . . ?
C36 S2 C33 99.42(13) . . ?
C56 N1 C55 107.7(6) . . ?
C56 N1 C54 108.7(4) . . ?
C55 N1 C54 111.1(5) . . ?
C56 N1 Pd1 115.0(4) . . ?
C55 N1 Pd1 107.8(4) . . ?
C54 N1 Pd1 106.5(3) . . ?
C51 N2 C52 108.7(5) . . ?
C51 N2 C53 108.8(4) . . ?
C52 N2 C53 109.5(4) . . ?
C51 N2 Pd1 115.4(3) . . ?
C52 N2 Pd1 108.0(3) . . ?
C53 N2 Pd1 106.4(3) . . ?
C61 N3 C60 110.1(3) . . ?
C61 N3 C62 108.9(3) . . ?
C60 N3 C62 109.0(3) . . ?
C61 N3 Pd2 114.7(2) . . ?
C60 N3 Pd2 107.3(2) . . ?
C62 N3 Pd2 106.7(2) . . ?
C58 N4 C59 109.4(3) . . ?
C58 N4 C57 109.6(4) . . ?
C59 N4 C57 109.2(3) . . ?
C58 N4 Pd2 114.3(3) . . ?
C59 N4 Pd2 105.3(2) . . ?
C57 N4 Pd2 108.9(2) . . ?
C67 N5 C68 108.1(4) . . ?
C67 N5 C66 112.0(4) . . ?
C68 N5 C66 107.8(4) . . ?
C67 N5 Pd3 111.7(2) . . ?
C68 N5 Pd3 112.2(3) . . ?
C66 N5 Pd3 105.0(3) . . ?
C63 N6 C64 106.8(4) . . ?
C63 N6 C65 114.3(5) . . ?
C64 N6 C65 105.7(5) . . ?
C63 N6 Pd3 115.0(3) . . ?
C64 N6 Pd3 111.4(3) . . ?
C65 N6 Pd3 103.3(3) . . ?
C70 N7 C69 109.9(4) . . ?
C70 N7 C71 112.3(4) . . ?
C69 N7 C71 105.9(4) . . ?
C70 N7 Pd4 113.8(3) . . ?
C69 N7 Pd4 110.5(2) . . ?
C71 N7 Pd4 104.0(2) . . ?
C74 N8 C72 113.9(4) . . ?
C74 N8 C73 108.3(3) . . ?
C72 N8 C73 105.7(4) . . ?
C74 N8 Pd4 110.8(2) . . ?
C72 N8 Pd4 105.7(2) . . ?
C73 N8 Pd4 112.5(2) . . ?
C1 N9 C2 107.4(3) . . ?
C1 N9 Pd1 126.5(3) . . ?
C2 N9 Pd1 125.7(3) . . ?
C1 N10 C3 107.6(3) . . ?
C1 N10 C4 125.7(3) . . ?
C3 N10 C4 126.5(3) . . ?
C12 N11 C7 119.1(3) . . ?
C12 N11 C10 119.6(3) . . ?
C7 N11 C10 118.2(3) . . ?
C20 N12 C21 108.5(3) . . ?
C20 N12 C8 122.7(3) . . ?
C21 N12 C8 128.1(3) . . ?
C20 N13 C22 107.1(3) . . ?
C20 N13 Pd3 122.8(2) . . ?
C22 N13 Pd3 128.1(2) . . ?
C23 N14 C24 107.7(3) . . ?
C23 N14 C13 121.8(3) . . ?
C24 N14 C13 129.5(3) . . ?
C23 N15 C25 106.8(3) . . ?
C23 N15 Pd3 119.3(2) . . ?
C25 N15 Pd3 131.9(2) . . ?
C17 N16 C18 107.7(3) . . ?
C17 N16 C15 123.9(3) . . ?
C18 N16 C15 128.4(3) . . ?
C17 N17 C19 107.5(3) . . ?
C17 N17 Pd2 123.2(2) . . ?
C19 N17 Pd2 127.9(2) . . ?
C26 N18 C27 107.5(3) . . ?
C26 N18 Pd1 122.0(3) . . ?
C27 N18 Pd1 130.1(2) . . ?
C26 N19 C28 107.2(3) . . ?
C26 N19 C29 126.2(3) . . ?
C28 N19 C29 126.5(3) . . ?
C32 N20 C37 117.9(2) . . ?
C32 N20 C35 119.2(3) . . ?
C37 N20 C35 118.1(3) . . ?
C45 N21 C46 108.1(2) . . ?
C45 N21 C31 122.4(3) . . ?
C46 N21 C31 129.0(3) . . ?
C45 N22 C47 107.3(2) . . ?
C45 N22 Pd4 121.1(2) . . ?
C47 N22 Pd4 129.7(2) . . ?
C48 N23 C49 107.8(2) . . ?
C48 N23 C38 123.0(3) . . ?
C49 N23 C38 128.9(3) . . ?
C48 N24 C50 107.0(3) . . ?
C48 N24 Pd4 119.3(2) . . ?
C50 N24 Pd4 131.3(2) . . ?
C42 N25 C43 107.8(2) . . ?
C42 N25 C40 125.7(2) . . ?
C43 N25 C40 126.4(2) . . ?
C42 N26 C44 107.0(2) . . ?
C42 N26 Pd2 125.4(2) . . ?
C44 N26 Pd2 126.8(2) . . ?
N9 C1 N10 110.0(3) . . ?
N9 C1 H1 125.0 . . ?
N10 C1 H1 125.0 . . ?
C3 C2 N9 108.6(4) . . ?
C3 C2 H2 125.7 . . ?
N9 C2 H2 125.7 . . ?
C2 C3 N10 106.5(3) . . ?
C2 C3 H3 126.8 . . ?
N10 C3 H3 126.8 . . ?
C5 C4 C9 121.1(3) . . ?
C5 C4 N10 119.8(3) . . ?
C9 C4 N10 119.0(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 S1 118.2(2) . . ?
C7 C6 S1 120.3(2) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 N11 120.5(3) . . ?
C6 C7 N11 122.3(3) . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 N12 118.5(3) . . ?
C7 C8 N12 119.3(3) . . ?
C8 C9 C4 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
N11 C10 H10A 109.5 . . ?
N11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.6(3) . . ?
C16 C11 S1 116.3(2) . . ?
C12 C11 S1 122.0(2) . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 N11 122.8(3) . . ?
C11 C12 N11 120.3(3) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 N14 119.0(3) . . ?
C12 C13 N14 118.6(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 N16 122.2(3) . . ?
C16 C15 N16 117.4(3) . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N17 C17 N16 109.8(3) . . ?
N17 C17 H17 125.1 . . ?
N16 C17 H17 125.1 . . ?
C19 C18 N16 106.5(3) . . ?
C19 C18 H18 126.8 . . ?
N16 C18 H18 126.8 . . ?
C18 C19 N17 108.5(3) . . ?
C18 C19 H19 125.8 . . ?
N17 C19 H19 125.8 . . ?
N13 C20 N12 110.0(3) . . ?
N13 C20 H20 125.0 . . ?
N12 C20 H20 125.0 . . ?
C22 C21 N12 105.7(3) . . ?
C22 C21 H21 127.1 . . ?
N12 C21 H21 127.1 . . ?
C21 C22 N13 108.6(3) . . ?
C21 C22 H22 125.7 . . ?
N13 C22 H22 125.7 . . ?
N15 C23 N14 110.5(3) . . ?
N15 C23 H23 124.8 . . ?
N14 C23 H23 124.8 . . ?
C25 C24 N14 105.9(3) . . ?
C25 C24 H24 127.0 . . ?
N14 C24 H24 127.0 . . ?
C24 C25 N15 109.1(3) . . ?
C24 C25 H25 125.4 . . ?
N15 C25 H25 125.4 . . ?
N18 C26 N19 110.3(3) . . ?
N18 C26 H26 124.9 . . ?
N19 C26 H26 124.9 . . ?
C28 C27 N18 108.7(3) . . ?
C28 C27 H27 125.7 . . ?
N18 C27 H27 125.7 . . ?
C27 C28 N19 106.4(3) . . ?
C27 C28 H28 126.8 . . ?
N19 C28 H28 126.8 . . ?
C30 C29 C34 120.8(3) . . ?
C30 C29 N19 118.4(3) . . ?
C34 C29 N19 120.8(3) . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 N21 118.4(2) . . ?
C32 C31 N21 119.2(2) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 N20 121.7(2) . . ?
C31 C32 N20 121.1(2) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 S2 119.4(2) . . ?
C32 C33 S2 119.3(2) . . ?
C29 C34 C33 119.8(3) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N20 C35 H35A 109.5 . . ?
N20 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N20 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 121.0(3) . . ?
C41 C36 S2 118.9(2) . . ?
C37 C36 S2 120.0(2) . . ?
C38 C37 C36 117.6(2) . . ?
C38 C37 N20 121.4(2) . . ?
C36 C37 N20 121.1(2) . . ?
C39 C38 C37 122.5(3) . . ?
C39 C38 N23 117.9(2) . . ?
C37 C38 N23 119.5(2) . . ?
C38 C39 C40 118.6(2) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 N25 119.8(2) . . ?
C39 C40 N25 119.3(2) . . ?
C40 C41 C36 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
N26 C42 N25 110.0(2) . . ?
N26 C42 H42 125.0 . . ?
N25 C42 H42 125.0 . . ?
C44 C43 N25 106.2(3) . . ?
C44 C43 H43 126.9 . . ?
N25 C43 H43 126.9 . . ?
C43 C44 N26 109.0(3) . . ?
C43 C44 H44 125.5 . . ?
N26 C44 H44 125.5 . . ?
N22 C45 N21 109.7(3) . . ?
N22 C45 H45 125.1 . . ?
N21 C45 H45 125.1 . . ?
C47 C46 N21 106.3(3) . . ?
C47 C46 H46 126.8 . . ?
N21 C46 H46 126.8 . . ?
C46 C47 N22 108.6(3) . . ?
C46 C47 H47 125.7 . . ?
N22 C47 H47 125.7 . . ?
N24 C48 N23 110.2(3) . . ?
N24 C48 H48 124.9 . . ?
N23 C48 H48 124.9 . . ?
C50 C49 N23 106.0(3) . . ?
C50 C49 H49 127.0 . . ?
N23 C49 H49 127.0 . . ?
C49 C50 N24 108.9(3) . . ?
C49 C50 H50 125.5 . . ?
N24 C50 H50 125.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N2 109.8(4) . . ?
C54 C53 H53A 109.7 . . ?
N2 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
N2 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 N1 109.8(4) . . ?
C53 C54 H54A 109.7 . . ?
N1 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
N1 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 H58A 109.5 . . ?
N4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N4 110.8(3) . . ?
C60 C59 H59A 109.5 . . ?
N4 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
N4 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 N3 110.8(3) . . ?
C59 C60 H60A 109.5 . . ?
N3 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
N3 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N3 C62 H62A 109.5 . . ?
N3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 H64A 109.5 . . ?
N6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N6 111.7(5) . . ?
C66 C65 H65A 109.3 . . ?
N6 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
N6 C65 H65B 109.3 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 N5 111.7(4) . . ?
C65 C66 H66A 109.3 . . ?
N5 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
N5 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 H68A 109.5 . . ?
N5 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N5 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 H70A 109.5 . . ?
N7 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N7 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N7 112.5(4) . . ?
C72 C71 H71A 109.1 . . ?
N7 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
N7 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 N8 110.8(4) . . ?
C71 C72 H72A 109.5 . . ?
N8 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
N8 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
N8 C73 H73A 109.5 . . ?
N8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N8 C74 H74A 109.5 . . ?
N8 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N8 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N118 Pd5 N117 86.59(11) . . ?
N118 Pd5 N102 93.38(11) . . ?
N117 Pd5 N102 179.45(12) . . ?
N118 Pd5 N101 179.26(12) . . ?
N117 Pd5 N101 93.89(12) . . ?
N102 Pd5 N101 86.13(12) . . ?
N126 Pd6 N109 87.05(13) . . ?
N126 Pd6 N104 94.07(13) . . ?
N109 Pd6 N104 178.81(16) . . ?
N126 Pd6 N103 179.3(2) . . ?
N109 Pd6 N103 93.41(16) . . ?
N104 Pd6 N103 85.47(15) . . ?
N124 Pd7 N122 86.82(10) . . ?
N124 Pd7 N106 178.37(14) . . ?
N122 Pd7 N106 93.25(12) . . ?
N124 Pd7 N105 93.03(11) . . ?
N122 Pd7 N105 176.04(13) . . ?
N106 Pd7 N105 86.78(13) . . ?
N113 Pd8 N115 86.26(11) . . ?
N113 Pd8 N107 93.32(13) . . ?
N115 Pd8 N107 174.03(16) . . ?
N113 Pd8 N108 178.83(17) . . ?
N115 Pd8 N108 93.90(14) . . ?
N107 Pd8 N108 86.64(15) . . ?
C108 S3 C119 98.78(13) . . ?
C136 S4 C131 99.23(16) . . ?
C151 N101 C152 111.4(6) . . ?
C151 N101 C153 108.1(5) . . ?
C152 N101 C153 108.7(4) . . ?
C151 N101 Pd5 110.2(3) . . ?
C152 N101 Pd5 111.8(3) . . ?
C153 N101 Pd5 106.4(3) . . ?
C154 N102 C156 110.9(4) . . ?
C154 N102 C155 108.6(4) . . ?
C156 N102 C155 105.9(4) . . ?
C154 N102 Pd5 108.1(3) . . ?
C156 N102 Pd5 114.8(3) . . ?
C155 N102 Pd5 108.3(2) . . ?
C161 N103 C160 121.9(6) . . ?
C62B N103 C160 124.2(7) . . ?
C62B N103 C61B 100.3(8) . . ?
C160 N103 C61B 99.1(6) . . ?
C161 N103 C162 96.5(10) . . ?
C160 N103 C162 90.1(6) . . ?
C161 N103 Pd6 125.9(6) . . ?
C62B N103 Pd6 116.6(5) . . ?
C160 N103 Pd6 108.1(3) . . ?
C61B N103 Pd6 104.3(5) . . ?
C162 N103 Pd6 103.1(5) . . ?
C157 N104 C159 106.7(7) . . ?
C157 N104 C158 115.3(8) . . ?
C159 N104 C158 105.4(7) . . ?
C157 N104 Pd6 111.5(4) . . ?
C159 N104 Pd6 108.5(3) . . ?
C158 N104 Pd6 109.0(4) . . ?
C168 N105 C1B6 97.0(9) . . ?
C168 N105 C167 109.1(4) . . ?
C1B6 N105 C167 120.5(9) . . ?
C168 N105 C166 120.4(6) . . ?
C167 N105 C166 100.2(6) . . ?
C168 N105 Pd7 113.4(3) . . ?
C1B6 N105 Pd7 106.4(5) . . ?
C167 N105 Pd7 110.0(2) . . ?
C166 N105 Pd7 102.7(4) . . ?
C163 N106 C164 108.4(4) . . ?
C163 N106 C165 120.6(5) . . ?
C164 N106 C165 97.6(6) . . ?
C163 N106 C1B5 91.5(7) . . ?
C164 N106 C1B5 130.6(7) . . ?
C163 N106 Pd7 112.0(3) . . ?
C164 N106 Pd7 111.6(3) . . ?
C165 N106 Pd7 105.8(3) . . ?
C1B5 N106 Pd7 101.1(4) . . ?
C170 N107 C169 105.8(4) . . ?
C170 N107 C171 100.8(7) . . ?
C169 N107 C171 119.5(7) . . ?
C170 N107 C1B1 128.6(8) . . ?
C169 N107 C1B1 92.3(10) . . ?
C170 N107 Pd8 115.4(3) . . ?
C169 N107 Pd8 109.3(3) . . ?
C171 N107 Pd8 106.2(4) . . ?
C1B1 N107 Pd8 102.2(5) . . ?
C173 N108 C174 106.8(5) . . ?
C173 N108 C1B2 91.9(10) . . ?
C174 N108 C1B2 129.3(12) . . ?
C173 N108 C172 120.3(7) . . ?
C174 N108 C172 101.6(7) . . ?
C173 N108 Pd8 110.8(4) . . ?
C174 N108 Pd8 112.8(3) . . ?
C1B2 N108 Pd8 102.9(7) . . ?
C172 N108 Pd8 104.4(4) . . ?
C126 N109 C127 107.5(3) . . ?
C126 N109 Pd6 124.7(3) . . ?
C127 N109 Pd6 127.5(3) . . ?
C126 N110 C128 108.3(3) . . ?
C126 N110 C129 125.3(4) . . ?
C128 N110 C129 126.4(3) . . ?
C135 N111 C137 117.0(3) . . ?
C135 N111 C132 116.8(4) . . ?
C137 N111 C132 116.5(3) . . ?
C142 N112 C143 108.3(3) . . ?
C142 N112 C133 123.1(3) . . ?
C143 N112 C133 128.0(3) . . ?
C142 N113 C144 106.9(3) . . ?
C142 N113 Pd8 122.0(2) . . ?
C144 N113 Pd8 129.0(2) . . ?
C145 N114 C147 107.2(3) . . ?
C145 N114 C138 123.2(3) . . ?
C147 N114 C138 128.7(3) . . ?
C145 N115 C146 106.4(3) . . ?
C145 N115 Pd8 120.1(2) . . ?
C146 N115 Pd8 130.7(2) . . ?
C148 N116 C149 107.4(3) . . ?
C148 N116 C140 124.6(3) . . ?
C149 N116 C140 127.8(3) . . ?
C148 N117 C150 107.8(3) . . ?
C148 N117 Pd5 125.3(2) . . ?
C150 N117 Pd5 126.1(2) . . ?
C101 N118 C102 107.3(3) . . ?
C101 N118 Pd5 125.4(2) . . ?
C102 N118 Pd5 126.6(2) . . ?
C101 N119 C103 108.2(2) . . ?
C101 N119 C104 125.3(3) . . ?
C103 N119 C104 126.4(3) . . ?
C107 N120 C114 117.6(2) . . ?
C107 N120 C110 118.2(3) . . ?
C114 N120 C110 119.1(3) . . ?
C111 N121 C113 108.0(3) . . ?
C111 N121 C106 122.8(3) . . ?
C113 N121 C106 128.8(3) . . ?
C111 N122 C112 106.9(3) . . ?
C111 N122 Pd7 119.2(2) . . ?
C112 N122 Pd7 131.7(2) . . ?
C120 N123 C122 108.0(2) . . ?
C120 N123 C115 122.7(3) . . ?
C122 N123 C115 128.7(3) . . ?
C120 N124 C121 107.0(2) . . ?
C120 N124 Pd7 120.8(2) . . ?
C121 N124 Pd7 130.1(2) . . ?
C123 N125 C124 107.7(3) . . ?
C123 N125 C117 125.5(3) . . ?
C124 N125 C117 126.7(3) . . ?
C123 N126 C125 106.9(3) . . ?
C123 N126 Pd6 123.5(2) . . ?
C125 N126 Pd6 129.1(2) . . ?
N118 C101 N119 109.8(3) . . ?
N118 C101 H101 125.1 . . ?
N119 C101 H101 125.1 . . ?
C103 C102 N118 108.8(3) . . ?
C103 C102 H102 125.6 . . ?
N118 C102 H102 125.6 . . ?
C102 C103 N119 105.9(3) . . ?
C102 C103 H103 127.0 . . ?
N119 C103 H103 127.0 . . ?
C105 C104 C109 121.1(3) . . ?
C105 C104 N119 119.4(2) . . ?
C109 C104 N119 119.4(2) . . ?
C106 C105 C104 118.5(3) . . ?
C106 C105 H105 120.7 . . ?
C104 C105 H105 120.7 . . ?
C105 C106 C107 122.4(3) . . ?
C105 C106 N121 118.2(2) . . ?
C107 C106 N121 119.3(2) . . ?
C108 C107 C106 117.4(2) . . ?
C108 C107 N120 121.0(2) . . ?
C106 C107 N120 121.6(2) . . ?
C109 C108 C107 121.1(2) . . ?
C109 C108 S3 118.6(2) . . ?
C107 C108 S3 120.2(2) . . ?
C104 C109 C108 119.4(3) . . ?
C104 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
N120 C110 H11A 109.5 . . ?
N120 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N120 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N122 C111 N121 110.3(3) . . ?
N122 C111 H111 124.9 . . ?
N121 C111 H111 124.9 . . ?
C113 C112 N122 108.9(3) . . ?
C113 C112 H112 125.5 . . ?
N122 C112 H112 125.5 . . ?
C112 C113 N121 105.8(3) . . ?
C112 C113 H113 127.1 . . ?
N121 C113 H113 127.1 . . ?
C119 C114 C115 117.0(2) . . ?
C119 C114 N120 121.5(2) . . ?
C115 C114 N120 121.5(2) . . ?
C116 C115 C114 122.6(2) . . ?
C116 C115 N123 118.4(2) . . ?
C114 C115 N123 118.9(2) . . ?
C115 C116 C117 118.5(3) . . ?
C115 C116 H116 120.7 . . ?
C117 C116 H116 120.7 . . ?
C116 C117 C118 120.9(3) . . ?
C116 C117 N125 119.0(3) . . ?
C118 C117 N125 120.0(3) . . ?
C119 C118 C117 119.4(3) . . ?
C119 C118 H118 120.3 . . ?
C117 C118 H118 120.3 . . ?
C118 C119 C114 121.6(3) . . ?
C118 C119 S3 118.7(2) . . ?
C114 C119 S3 119.6(2) . . ?
N124 C120 N123 110.0(3) . . ?
N124 C120 H120 125.0 . . ?
N123 C120 H120 125.0 . . ?
C122 C121 N124 108.8(3) . . ?
C122 C121 H121 125.6 . . ?
N124 C121 H121 125.6 . . ?
C121 C122 N123 106.2(3) . . ?
C121 C122 H122 126.9 . . ?
N123 C122 H122 126.9 . . ?
N126 C123 N125 110.1(3) . . ?
N126 C123 H123 124.9 . . ?
N125 C123 H123 124.9 . . ?
C125 C124 N125 106.1(3) . . ?
C125 C124 H124 127.0 . . ?
N125 C124 H124 127.0 . . ?
C124 C125 N126 109.2(3) . . ?
C124 C125 H125 125.4 . . ?
N126 C125 H125 125.4 . . ?
N109 C126 N110 109.1(4) . . ?
N109 C126 H126 125.4 . . ?
N110 C126 H126 125.4 . . ?
C128 C127 N109 108.5(4) . . ?
C128 C127 H127 125.7 . . ?
N109 C127 H127 125.7 . . ?
N110 C128 C127 106.6(4) . . ?
N110 C128 H128 126.7 . . ?
C127 C128 H128 126.7 . . ?
C130 C129 C134 121.6(3) . . ?
C130 C129 N110 119.8(3) . . ?
C134 C129 N110 118.6(4) . . ?
C129 C130 C131 119.0(3) . . ?
C129 C130 H130 120.5 . . ?
C131 C130 H130 120.5 . . ?
C130 C131 C132 121.7(3) . . ?
C130 C131 S4 118.5(3) . . ?
C132 C131 S4 119.7(3) . . ?
C133 C132 C131 117.1(3) . . ?
C133 C132 N111 120.6(3) . . ?
C131 C132 N111 122.3(3) . . ?
C134 C133 C132 122.6(3) . . ?
C134 C133 N112 118.7(3) . . ?
C132 C133 N112 118.6(3) . . ?
C133 C134 C129 117.9(3) . . ?
C133 C134 H134 121.1 . . ?
C129 C134 H134 121.0 . . ?
N111 C135 H13A 109.5 . . ?
N111 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
N111 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C141 C136 C137 121.1(3) . . ?
C141 C136 S4 118.2(2) . . ?
C137 C136 S4 120.7(3) . . ?
C136 C137 C138 117.4(3) . . ?
C136 C137 N111 121.1(3) . . ?
C138 C137 N111 121.5(3) . . ?
C139 C138 C137 122.2(3) . . ?
C139 C138 N114 119.1(3) . . ?
C137 C138 N114 118.6(3) . . ?
C138 C139 C140 118.4(3) . . ?
C138 C139 H139 120.8 . . ?
C140 C139 H139 120.8 . . ?
C141 C140 C139 121.1(3) . . ?
C141 C140 N116 118.7(3) . . ?
C139 C140 N116 120.1(3) . . ?
C140 C141 C136 119.8(3) . . ?
C140 C141 H141 120.1 . . ?
C136 C141 H141 120.1 . . ?
N113 C142 N112 110.1(3) . . ?
N113 C142 H142 124.9 . . ?
N112 C142 H142 124.9 . . ?
C144 C143 N112 106.1(3) . . ?
C144 C143 H143 126.9 . . ?
N112 C143 H143 126.9 . . ?
C143 C144 N113 108.6(3) . . ?
C143 C144 H144 125.7 . . ?
N113 C144 H144 125.7 . . ?
N115 C145 N114 111.2(3) . . ?
N115 C145 H145 124.4 . . ?
N114 C145 H145 124.4 . . ?
C147 C146 N115 109.2(3) . . ?
C147 C146 H146 125.4 . . ?
N115 C146 H146 125.4 . . ?
C146 C147 N114 106.1(3) . . ?
C146 C147 H147 127.0 . . ?
N114 C147 H147 127.0 . . ?
N117 C148 N116 110.0(3) . . ?
N117 C148 H148 125.0 . . ?
N116 C148 H148 125.0 . . ?
C150 C149 N116 106.6(3) . . ?
C150 C149 H149 126.7 . . ?
N116 C149 H149 126.7 . . ?
C149 C150 N117 108.2(3) . . ?
C149 C150 H150 125.9 . . ?
N117 C150 H150 125.9 . . ?
N101 C151 H15A 109.5 . . ?
N101 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
N101 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
N101 C152 H15D 109.5 . . ?
N101 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
N101 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C154 C153 N101 114.1(4) . . ?
C154 C153 H15G 108.7 . . ?
N101 C153 H15G 108.7 . . ?
C154 C153 H15H 108.7 . . ?
N101 C153 H15H 108.7 . . ?
H15G C153 H15H 107.6 . . ?
N102 C154 C153 112.3(4) . . ?
N102 C154 H15I 109.1 . . ?
C153 C154 H15I 109.1 . . ?
N102 C154 H15J 109.1 . . ?
C153 C154 H15J 109.1 . . ?
H15I C154 H15J 107.9 . . ?
N102 C155 H15K 109.5 . . ?
N102 C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
N102 C155 H15M 109.5 . . ?
H15K C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
N102 C156 H15N 109.5 . . ?
N102 C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
N102 C156 H15P 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
N104 C157 H15Q 109.5 . . ?
N104 C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
N104 C157 H15S 109.5 . . ?
H15Q C157 H15S 109.5 . . ?
H15R C157 H15S 109.5 . . ?
N104 C158 H15T 109.5 . . ?
N104 C158 H15U 109.5 . . ?
H15T C158 H15U 109.5 . . ?
N104 C158 H15V 109.5 . . ?
H15T C158 H15V 109.5 . . ?
H15U C158 H15V 109.5 . . ?
C160 C159 N104 118.8(5) . . ?
C160 C159 H15W 107.6 . . ?
N104 C159 H15W 107.6 . . ?
C160 C159 H15$ 107.6 . . ?
N104 C159 H15$ 107.6 . . ?
H15W C159 H15$ 107.0 . . ?
C159 C160 N103 118.9(4) . . ?
C159 C160 H16A 107.6 . . ?
N103 C160 H16A 107.6 . . ?
C159 C160 H16B 107.6 . . ?
N103 C160 H16B 107.6 . . ?
H16A C160 H16B 107.0 . . ?
N103 C161 H16C 109.5 . . ?
N103 C161 H16D 109.5 . . ?
H16C C161 H16D 109.5 . . ?
N103 C161 H16E 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
N103 C162 H16F 109.5 . . ?
N103 C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
N103 C162 H16H 109.5 . . ?
H16F C162 H16H 109.5 . . ?
H16G C162 H16H 109.5 . . ?
N103 C61B H61D 109.5 . . ?
N103 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
N103 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
N103 C62B H62D 109.5 . . ?
N103 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
N103 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N106 C163 H16I 109.5 . . ?
N106 C163 H16J 109.5 . . ?
H16I C163 H16J 109.5 . . ?
N106 C163 H16K 109.5 . . ?
H16I C163 H16K 109.5 . . ?
H16J C163 H16K 109.5 . . ?
N106 C164 H16L 109.5 . . ?
N106 C164 H16M 109.5 . . ?
H16L C164 H16M 109.5 . . ?
N106 C164 H16N 109.5 . . ?
H16L C164 H16N 109.5 . . ?
H16M C164 H16N 109.5 . . ?
C166 C165 N106 105.6(7) . . ?
C166 C165 H16O 110.6 . . ?
N106 C165 H16O 110.6 . . ?
C166 C165 H16P 110.6 . . ?
N106 C165 H16P 110.6 . . ?
H16O C165 H16P 108.7 . . ?
C165 C166 N105 108.3(8) . . ?
C165 C166 H16Q 110.0 . . ?
N105 C166 H16Q 110.0 . . ?
C165 C166 H16R 110.0 . . ?
N105 C166 H16R 110.0 . . ?
H16Q C166 H16R 108.4 . . ?
C1B6 C1B5 N106 106.5(11) . . ?
C1B6 C1B5 H1B1 110.4 . . ?
N106 C1B5 H1B1 110.4 . . ?
C1B6 C1B5 H1B2 110.4 . . ?
N106 C1B5 H1B2 110.4 . . ?
H1B1 C1B5 H1B2 108.6 . . ?
N105 C1B6 C1B5 106.1(12) . . ?
N105 C1B6 H1B3 110.5 . . ?
C1B5 C1B6 H1B3 110.5 . . ?
N105 C1B6 H1B4 110.5 . . ?
C1B5 C1B6 H1B4 110.5 . . ?
H1B3 C1B6 H1B4 108.7 . . ?
N105 C167 H16S 109.5 . . ?
N105 C167 H16T 109.5 . . ?
H16S C167 H16T 109.5 . . ?
N105 C167 H16U 109.5 . . ?
H16S C167 H16U 109.5 . . ?
H16T C167 H16U 109.5 . . ?
N105 C168 H16V 109.5 . . ?
N105 C168 H16W 109.5 . . ?
H16V C168 H16W 109.5 . . ?
N105 C168 H16Y 109.5 . . ?
H16V C168 H16Y 109.5 . . ?
H16W C168 H16Y 109.5 . . ?
N107 C169 H16Z 109.5 . . ?
N107 C169 H169 109.5 . . ?
H16Z C169 H169 109.5 . . ?
N107 C169 H160 109.5 . . ?
H16Z C169 H160 109.5 . . ?
H169 C169 H160 109.5 . . ?
N107 C170 H17A 109.5 . . ?
N107 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
N107 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C172 C171 N107 109.3(10) . . ?
C172 C171 H17D 109.8 . . ?
N107 C171 H17D 109.8 . . ?
C172 C171 H17E 109.8 . . ?
N107 C171 H17E 109.8 . . ?
H17D C171 H17E 108.3 . . ?
C171 C172 N108 109.8(9) . . ?
C171 C172 H17F 109.7 . . ?
N108 C172 H17F 109.7 . . ?
C171 C172 H17G 109.7 . . ?
N108 C172 H17G 109.7 . . ?
H17F C172 H17G 108.2 . . ?
N107 C1B1 C1B2 100.7(18) . . ?
N107 C1B1 H1B5 111.6 . . ?
C1B2 C1B1 H1B5 111.6 . . ?
N107 C1B1 H1B6 111.6 . . ?
C1B2 C1B1 H1B6 111.6 . . ?
H1B5 C1B1 H1B6 109.4 . . ?
N108 C1B2 C1B1 101.7(15) . . ?
N108 C1B2 H1B7 111.4 . . ?
C1B1 C1B2 H1B7 111.4 . . ?
N108 C1B2 H1B8 111.4 . . ?
C1B1 C1B2 H1B8 111.4 . . ?
H1B7 C1B2 H1B8 109.3 . . ?
N108 C173 H17H 109.5 . . ?
N108 C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
N108 C173 H17J 109.5 . . ?
H17H C173 H17J 109.5 . . ?
H17I C173 H17J 109.5 . . ?
N108 C174 H17K 109.5 . . ?
N108 C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
N108 C174 H17M 109.5 . . ?
H17K C174 H17M 109.5 . . ?
H17L C174 H17M 109.5 . . ?
O11 N1A O13 121.4(5) . . ?
O11 N1A O12 119.1(4) . . ?
O13 N1A O12 119.1(5) . . ?
O23A N2A O21A 136.1(13) . . ?
O22B N2A O23B 123.2(10) . . ?
O22B N2A O21B 124.5(10) . . ?
O23B N2A O21B 111.3(11) . . ?
O23A N2A O22A 115.1(10) . . ?
O21A N2A O22A 108.1(12) . . ?
O32 N3A O31 125.7(5) . . ?
O32 N3A O33 117.7(4) . . ?
O31 N3A O33 116.6(4) . . ?
O52 N5A O51 122.0(5) . . ?
O52 N5A O53 122.3(5) . . ?
O51 N5A O53 115.6(5) . . ?
O61 N6A O62 120.3(4) . . ?
O61 N6A O63 120.0(4) . . ?
O62 N6A O63 119.7(4) . . ?
O72 N7A O73 119.8(4) . . ?
O72 N7A O71 121.7(4) . . ?
O73 N7A O71 118.5(4) . . ?
O81 N8A O82 115.5(9) . . ?
O81 N8A O83 125.9(11) . . ?
O82 N8A O83 114.4(11) . . ?
O91 N9A O92 120.9(4) . . ?
O91 N9A O93 125.2(4) . . ?
O92 N9A O93 113.9(4) . . ?
O101 N10A O103 121.0(4) . . ?
O101 N10A O102 120.2(4) . . ?
O103 N10A O102 118.8(4) . . ?
O113 N11A O111 119.8(6) . . ?
O113 N11A O112 119.1(5) . . ?
O111 N11A O112 120.2(5) . . ?
O123 N12A O121 119.5(4) . . ?
O123 N12A O122 122.0(4) . . ?
O121 N12A O122 118.2(4) . . ?
O133 N13A O132 124.5(6) . . ?
O133 N13A O131 123.4(5) . . ?
O132 N13A O131 111.9(6) . . ?
O142 N14A O143 119.3(4) . . ?
O142 N14A O141 120.7(4) . . ?
O143 N14A O141 120.0(4) . . ?
O151 N15A O152 110.2(11) . . ?
O151 N15A O153 118.1(10) . . ?
O152 N15A O153 130.9(11) . . ?
O161 N16A O163 145.6(14) . . ?
O161 N16A O162 107.8(12) . . ?
O163 N16A O162 105.6(14) . . ?
O42A N4A O43A 113.1(9) . . ?
O42A N4A O41A 119.7(9) . . ?
O43A N4A O41A 126.9(8) . . ?
O1C C1C O11C 123.1(5) . . ?
O1C C1C O12C 120.5(5) . . ?
O11C C1C O12C 116.4(5) . . ?
C1C O11C H11D 109.5 . . ?
C1C O11C H11E 109.5 . . ?
H11D O11C H11E 109.5 . . ?
C1C O11C H11F 109.5 . . ?
H11D O11C H11F 109.5 . . ?
H11E O11C H11F 109.5 . . ?
C1C O12C H12A 109.5 . . ?
C1C O12C H12B 109.5 . . ?
H12A O12C H12B 109.5 . . ?
C1C O12C H12C 109.5 . . ?
H12A O12C H12C 109.5 . . ?
H12B O12C H12C 109.5 . . ?
O2C C2C C22C 121.7(5) . . ?
O2C C2C C21C 120.7(6) . . ?
C22C C2C C21C 117.5(5) . . ?
C2C C21C H21A 109.5 . . ?
C2C C21C H21B 109.5 . . ?
H21A C21C H21B 109.5 . . ?
C2C C21C H21C 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
C2C C22C H22A 109.5 . . ?
C2C C22C H22B 109.5 . . ?
H22A C22C H22B 109.5 . . ?
C2C C22C H22C 109.5 . . ?
H22A C22C H22C 109.5 . . ?
H22B C22C H22C 109.5 . . ?
O3C C3C C31C 118.1(9) . . ?
O3C C3C C32C 120.6(9) . . ?
C31C C3C C32C 120.9(8) . . ?
C3C C31C H31A 109.5 . . ?
C3C C31C H31B 109.5 . . ?
H31A C31C H31B 109.5 . . ?
C3C C31C H31C 109.5 . . ?
H31A C31C H31C 109.5 . . ?
H31B C31C H31C 109.5 . . ?
C3C C32C H32A 109.5 . . ?
C3C C32C H32B 109.5 . . ?
H32A C32C H32B 109.5 . . ?
C3C C32C H32C 109.5 . . ?
H32A C32C H32C 109.5 . . ?
H32B C32C H32C 109.5 . . ?
O4C C4C C41C 109.2(14) . . ?
O4C C4C C42C 133.1(17) . . ?
C41C C4C C42C 117.7(11) . . ?
C4C C41C H41A 109.5 . . ?
C4C C41C H41B 109.5 . . ?
H41A C41C H41B 109.5 . . ?
C4C C41C H41C 109.5 . . ?
H41A C41C H41C 109.5 . . ?
H41B C41C H41C 109.5 . . ?
C4C C42C H42A 109.5 . . ?
C4C C42C H42B 109.5 . . ?
H42A C42C H42B 109.5 . . ?
C4C C42C H42C 109.5 . . ?
H42A C42C H42C 109.5 . . ?
H42B C42C H42C 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
C2 N9 C1 N10 0.8(5) . . . . ?
Pd1 N9 C1 N10 174.4(3) . . . . ?
C3 N10 C1 N9 -0.7(5) . . . . ?
C4 N10 C1 N9 -175.2(4) . . . . ?
C1 N9 C2 C3 -0.7(6) . . . . ?
Pd1 N9 C2 C3 -174.3(3) . . . . ?
N9 C2 C3 N10 0.3(6) . . . . ?
C1 N10 C3 C2 0.2(5) . . . . ?
C4 N10 C3 C2 174.8(4) . . . . ?
C1 N10 C4 C5 -27.0(6) . . . . ?
C3 N10 C4 C5 159.4(4) . . . . ?
C1 N10 C4 C9 150.3(4) . . . . ?
C3 N10 C4 C9 -23.3(6) . . . . ?
C9 C4 C5 C6 2.6(5) . . . . ?
N10 C4 C5 C6 179.9(3) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 S1 177.3(3) . . . . ?
C11 S1 C6 C5 155.6(3) . . . . ?
C11 S1 C6 C7 -26.7(3) . . . . ?
C5 C6 C7 C8 -2.8(5) . . . . ?
S1 C6 C7 C8 179.6(3) . . . . ?
C5 C6 C7 N11 175.6(3) . . . . ?
S1 C6 C7 N11 -2.0(5) . . . . ?
C12 N11 C7 C8 -146.1(3) . . . . ?
C10 N11 C7 C8 53.8(5) . . . . ?
C12 N11 C7 C6 35.6(5) . . . . ?
C10 N11 C7 C6 -124.6(4) . . . . ?
C6 C7 C8 C9 3.8(5) . . . . ?
N11 C7 C8 C9 -174.6(3) . . . . ?
C6 C7 C8 N12 -174.3(3) . . . . ?
N11 C7 C8 N12 7.3(5) . . . . ?
C20 N12 C8 C9 -116.0(4) . . . . ?
C21 N12 C8 C9 74.5(5) . . . . ?
C20 N12 C8 C7 62.1(4) . . . . ?
C21 N12 C8 C7 -107.4(4) . . . . ?
C7 C8 C9 C4 -1.7(5) . . . . ?
N12 C8 C9 C4 176.4(3) . . . . ?
C5 C4 C9 C8 -1.6(5) . . . . ?
N10 C4 C9 C8 -178.9(3) . . . . ?
C6 S1 C11 C16 -153.5(3) . . . . ?
C6 S1 C11 C12 30.8(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
S1 C11 C12 C13 174.9(3) . . . . ?
C16 C11 C12 N11 178.8(3) . . . . ?
S1 C11 C12 N11 -5.7(5) . . . . ?
C7 N11 C12 C13 148.3(3) . . . . ?
C10 N11 C12 C13 -51.9(5) . . . . ?
C7 N11 C12 C11 -31.1(5) . . . . ?
C10 N11 C12 C11 128.8(4) . . . . ?
C11 C12 C13 C14 -2.2(5) . . . . ?
N11 C12 C13 C14 178.5(3) . . . . ?
C11 C12 C13 N14 174.9(3) . . . . ?
N11 C12 C13 N14 -4.4(5) . . . . ?
C23 N14 C13 C14 107.7(4) . . . . ?
C24 N14 C13 C14 -85.4(4) . . . . ?
C23 N14 C13 C12 -69.5(4) . . . . ?
C24 N14 C13 C12 97.3(4) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
N14 C13 C14 C15 -174.4(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 N16 178.3(3) . . . . ?
C17 N16 C15 C14 -175.1(3) . . . . ?
C18 N16 C15 C14 1.6(5) . . . . ?
C17 N16 C15 C16 3.7(5) . . . . ?
C18 N16 C15 C16 -179.6(3) . . . . ?
C12 C11 C16 C15 2.7(5) . . . . ?
S1 C11 C16 C15 -173.0(3) . . . . ?
C14 C15 C16 C11 -2.2(5) . . . . ?
N16 C15 C16 C11 179.0(3) . . . . ?
C19 N17 C17 N16 -0.8(4) . . . . ?
Pd2 N17 C17 N16 -168.4(2) . . . . ?
C18 N16 C17 N17 0.5(4) . . . . ?
C15 N16 C17 N17 177.8(3) . . . . ?
C17 N16 C18 C19 0.0(4) . . . . ?
C15 N16 C18 C19 -177.2(3) . . . . ?
N16 C18 C19 N17 -0.5(4) . . . . ?
C17 N17 C19 C18 0.8(4) . . . . ?
Pd2 N17 C19 C18 167.6(3) . . . . ?
C22 N13 C20 N12 -0.4(4) . . . . ?
Pd3 N13 C20 N12 164.5(2) . . . . ?
C21 N12 C20 N13 0.3(4) . . . . ?
C8 N12 C20 N13 -171.0(3) . . . . ?
C20 N12 C21 C22 -0.1(4) . . . . ?
C8 N12 C21 C22 170.6(3) . . . . ?
N12 C21 C22 N13 -0.2(4) . . . . ?
C20 N13 C22 C21 0.3(4) . . . . ?
Pd3 N13 C22 C21 -163.5(3) . . . . ?
C25 N15 C23 N14 0.9(4) . . . . ?
Pd3 N15 C23 N14 -164.7(2) . . . . ?
C24 N14 C23 N15 -1.3(4) . . . . ?
C13 N14 C23 N15 168.0(3) . . . . ?
C23 N14 C24 C25 1.2(4) . . . . ?
C13 N14 C24 C25 -167.1(3) . . . . ?
N14 C24 C25 N15 -0.6(4) . . . . ?
C23 N15 C25 C24 -0.1(4) . . . . ?
Pd3 N15 C25 C24 163.0(3) . . . . ?
C27 N18 C26 N19 -0.5(4) . . . . ?
Pd1 N18 C26 N19 -174.2(2) . . . . ?
C28 N19 C26 N18 0.8(4) . . . . ?
C29 N19 C26 N18 176.6(3) . . . . ?
C26 N18 C27 C28 0.0(4) . . . . ?
Pd1 N18 C27 C28 172.9(3) . . . . ?
N18 C27 C28 N19 0.5(4) . . . . ?
C26 N19 C28 C27 -0.8(4) . . . . ?
C29 N19 C28 C27 -176.5(3) . . . . ?
C26 N19 C29 C30 -155.2(3) . . . . ?
C28 N19 C29 C30 19.7(5) . . . . ?
C26 N19 C29 C34 22.1(5) . . . . ?
C28 N19 C29 C34 -163.0(3) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
N19 C29 C30 C31 178.5(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C29 C30 C31 N21 -175.4(3) . . . . ?
C45 N21 C31 C30 107.1(3) . . . . ?
C46 N21 C31 C30 -82.2(4) . . . . ?
C45 N21 C31 C32 -69.2(4) . . . . ?
C46 N21 C31 C32 101.5(4) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
N21 C31 C32 C33 174.6(3) . . . . ?
C30 C31 C32 N20 177.8(3) . . . . ?
N21 C31 C32 N20 -6.0(4) . . . . ?
C37 N20 C32 C33 -37.4(4) . . . . ?
C35 N20 C32 C33 117.3(5) . . . . ?
C37 N20 C32 C31 143.2(3) . . . . ?
C35 N20 C32 C31 -62.1(5) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
N20 C32 C33 C34 -179.0(3) . . . . ?
C31 C32 C33 S2 177.3(2) . . . . ?
N20 C32 C33 S2 -2.1(4) . . . . ?
C36 S2 C33 C34 -150.6(3) . . . . ?
C36 S2 C33 C32 32.4(3) . . . . ?
C30 C29 C34 C33 -2.4(5) . . . . ?
N19 C29 C34 C33 -179.6(3) . . . . ?
C32 C33 C34 C29 1.5(5) . . . . ?
S2 C33 C34 C29 -175.4(2) . . . . ?
C33 S2 C36 C41 150.1(3) . . . . ?
C33 S2 C36 C37 -32.5(3) . . . . ?
C41 C36 C37 C38 -0.4(5) . . . . ?
S2 C36 C37 C38 -177.7(2) . . . . ?
C41 C36 C37 N20 179.4(3) . . . . ?
S2 C36 C37 N20 2.0(4) . . . . ?
C32 N20 C37 C38 -142.9(3) . . . . ?
C35 N20 C37 C38 62.1(6) . . . . ?
C32 N20 C37 C36 37.4(4) . . . . ?
C35 N20 C37 C36 -117.6(5) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
N20 C37 C38 C39 -178.9(3) . . . . ?
C36 C37 C38 N23 -175.0(3) . . . . ?
N20 C37 C38 N23 5.2(4) . . . . ?
C48 N23 C38 C39 -105.5(3) . . . . ?
C49 N23 C38 C39 81.3(4) . . . . ?
C48 N23 C38 C37 70.6(4) . . . . ?
C49 N23 C38 C37 -102.6(4) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
N23 C38 C39 C40 175.4(3) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C38 C39 C40 N25 -177.6(3) . . . . ?
C42 N25 C40 C41 -24.4(4) . . . . ?
C43 N25 C40 C41 160.4(3) . . . . ?
C42 N25 C40 C39 153.0(3) . . . . ?
C43 N25 C40 C39 -22.2(5) . . . . ?
C39 C40 C41 C36 0.7(5) . . . . ?
N25 C40 C41 C36 178.0(3) . . . . ?
C37 C36 C41 C40 -0.3(5) . . . . ?
S2 C36 C41 C40 177.0(2) . . . . ?
C44 N26 C42 N25 0.6(3) . . . . ?
Pd2 N26 C42 N25 170.76(19) . . . . ?
C43 N25 C42 N26 -1.0(3) . . . . ?
C40 N25 C42 N26 -176.9(3) . . . . ?
C42 N25 C43 C44 1.1(3) . . . . ?
C40 N25 C43 C44 176.9(3) . . . . ?
N25 C43 C44 N26 -0.7(4) . . . . ?
C42 N26 C44 C43 0.1(4) . . . . ?
Pd2 N26 C44 C43 -169.9(2) . . . . ?
C47 N22 C45 N21 0.8(3) . . . . ?
Pd4 N22 C45 N21 -164.96(19) . . . . ?
C46 N21 C45 N22 -1.6(4) . . . . ?
C31 N21 C45 N22 170.8(3) . . . . ?
C45 N21 C46 C47 1.8(4) . . . . ?
C31 N21 C46 C47 -169.9(3) . . . . ?
N21 C46 C47 N22 -1.4(4) . . . . ?
C45 N22 C47 C46 0.4(4) . . . . ?
Pd4 N22 C47 C46 164.5(2) . . . . ?
C50 N24 C48 N23 -1.9(3) . . . . ?
Pd4 N24 C48 N23 162.16(19) . . . . ?
C49 N23 C48 N24 2.6(3) . . . . ?
C38 N23 C48 N24 -171.8(2) . . . . ?
C48 N23 C49 C50 -2.1(4) . . . . ?
C38 N23 C49 C50 171.8(3) . . . . ?
N23 C49 C50 N24 1.0(4) . . . . ?
C48 N24 C50 C49 0.5(4) . . . . ?
Pd4 N24 C50 C49 -160.9(2) . . . . ?
C51 N2 C53 C54 163.8(5) . . . . ?
C52 N2 C53 C54 -77.6(5) . . . . ?
Pd1 N2 C53 C54 38.9(5) . . . . ?
N2 C53 C54 N1 -52.7(6) . . . . ?
C56 N1 C54 C53 162.7(6) . . . . ?
C55 N1 C54 C53 -78.9(6) . . . . ?
Pd1 N1 C54 C53 38.2(6) . . . . ?
C58 N4 C59 C60 -164.2(4) . . . . ?
C57 N4 C59 C60 75.8(4) . . . . ?
Pd2 N4 C59 C60 -40.9(4) . . . . ?
N4 C59 C60 N3 50.7(5) . . . . ?
C61 N3 C60 C59 -158.0(4) . . . . ?
C62 N3 C60 C59 82.5(4) . . . . ?
Pd2 N3 C60 C59 -32.6(4) . . . . ?
C63 N6 C65 C66 84.4(6) . . . . ?
C64 N6 C65 C66 -158.5(5) . . . . ?
Pd3 N6 C65 C66 -41.4(5) . . . . ?
N6 C65 C66 N5 53.6(7) . . . . ?
C67 N5 C66 C65 86.3(6) . . . . ?
C68 N5 C66 C65 -154.9(5) . . . . ?
Pd3 N5 C66 C65 -35.0(6) . . . . ?
C70 N7 C71 C72 -86.3(6) . . . . ?
C69 N7 C71 C72 153.7(5) . . . . ?
Pd4 N7 C71 C72 37.2(6) . . . . ?
N7 C71 C72 N8 -52.0(7) . . . . ?
C74 N8 C72 C71 -84.3(5) . . . . ?
C73 N8 C72 C71 157.0(5) . . . . ?
Pd4 N8 C72 C71 37.5(6) . . . . ?
C102 N118 C101 N119 0.7(4) . . . . ?
Pd5 N118 C101 N119 171.5(2) . . . . ?
C103 N119 C101 N118 -0.9(4) . . . . ?
C104 N119 C101 N118 -177.0(3) . . . . ?
C101 N118 C102 C103 -0.2(4) . . . . ?
Pd5 N118 C102 C103 -170.9(2) . . . . ?
N118 C102 C103 N119 -0.3(4) . . . . ?
C101 N119 C103 C102 0.7(4) . . . . ?
C104 N119 C103 C102 176.8(3) . . . . ?
C101 N119 C104 C105 152.8(3) . . . . ?
C103 N119 C104 C105 -22.6(5) . . . . ?
C101 N119 C104 C109 -24.8(5) . . . . ?
C103 N119 C104 C109 159.7(3) . . . . ?
C109 C104 C105 C106 -0.2(5) . . . . ?
N119 C104 C105 C106 -177.8(3) . . . . ?
C104 C105 C106 C107 -0.7(5) . . . . ?
C104 C105 C106 N121 175.5(3) . . . . ?
C111 N121 C106 C105 -106.4(3) . . . . ?
C113 N121 C106 C105 81.4(4) . . . . ?
C111 N121 C106 C107 69.9(4) . . . . ?
C113 N121 C106 C107 -102.3(4) . . . . ?
C105 C106 C107 C108 0.9(5) . . . . ?
N121 C106 C107 C108 -175.3(3) . . . . ?
C105 C106 C107 N120 -178.6(3) . . . . ?
N121 C106 C107 N120 5.2(4) . . . . ?
C114 N120 C107 C108 38.0(4) . . . . ?
C110 N120 C107 C108 -116.5(5) . . . . ?
C114 N120 C107 C106 -142.6(3) . . . . ?
C110 N120 C107 C106 63.0(5) . . . . ?
C106 C107 C108 C109 -0.1(5) . . . . ?
N120 C107 C108 C109 179.4(3) . . . . ?
C106 C107 C108 S3 -177.6(2) . . . . ?
N120 C107 C108 S3 1.9(4) . . . . ?
C119 S3 C108 C109 149.4(3) . . . . ?
C119 S3 C108 C107 -33.0(3) . . . . ?
C105 C104 C109 C108 1.0(5) . . . . ?
N119 C104 C109 C108 178.5(3) . . . . ?
C107 C108 C109 C104 -0.8(5) . . . . ?
S3 C108 C109 C104 176.8(2) . . . . ?
C112 N122 C111 N121 -1.7(3) . . . . ?
Pd7 N122 C111 N121 163.28(19) . . . . ?
C113 N121 C111 N122 1.8(3) . . . . ?
C106 N121 C111 N122 -171.8(2) . . . . ?
C111 N122 C112 C113 1.0(4) . . . . ?
Pd7 N122 C112 C113 -161.4(2) . . . . ?
N122 C112 C113 N121 0.1(4) . . . . ?
C111 N121 C113 C112 -1.1(4) . . . . ?
C106 N121 C113 C112 172.0(3) . . . . ?
C107 N120 C114 C119 -37.4(4) . . . . ?
C110 N120 C114 C119 116.8(5) . . . . ?
C107 N120 C114 C115 142.8(3) . . . . ?
C110 N120 C114 C115 -63.0(5) . . . . ?
C119 C114 C115 C116 -1.5(4) . . . . ?
N120 C114 C115 C116 178.3(3) . . . . ?
C119 C114 C115 N123 174.4(3) . . . . ?
N120 C114 C115 N123 -5.8(4) . . . . ?
C120 N123 C115 C116 106.0(3) . . . . ?
C122 N123 C115 C116 -84.2(4) . . . . ?
C120 N123 C115 C114 -70.0(4) . . . . ?
C122 N123 C115 C114 99.7(4) . . . . ?
C114 C115 C116 C117 1.1(5) . . . . ?
N123 C115 C116 C117 -174.8(3) . . . . ?
C115 C116 C117 C118 0.8(5) . . . . ?
C115 C116 C117 N125 178.6(3) . . . . ?
C123 N125 C117 C116 -155.7(3) . . . . ?
C124 N125 C117 C116 22.1(5) . . . . ?
C123 N125 C117 C118 22.1(5) . . . . ?
C124 N125 C117 C118 -160.1(3) . . . . ?
C116 C117 C118 C119 -2.3(5) . . . . ?
N125 C117 C118 C119 180.0(3) . . . . ?
C117 C118 C119 C114 1.9(5) . . . . ?
C117 C118 C119 S3 -174.9(2) . . . . ?
C115 C114 C119 C118 0.0(4) . . . . ?
N120 C114 C119 C118 -179.8(3) . . . . ?
C115 C114 C119 S3 176.7(2) . . . . ?
N120 C114 C119 S3 -3.1(4) . . . . ?
C108 S3 C119 C118 -149.7(3) . . . . ?
C108 S3 C119 C114 33.5(3) . . . . ?
C121 N124 C120 N123 0.8(3) . . . . ?
Pd7 N124 C120 N123 -164.54(19) . . . . ?
C122 N123 C120 N124 -1.4(3) . . . . ?
C115 N123 C120 N124 170.2(3) . . . . ?
C120 N124 C121 C122 0.1(4) . . . . ?
Pd7 N124 C121 C122 163.6(2) . . . . ?
N124 C121 C122 N123 -1.0(4) . . . . ?
C120 N123 C122 C121 1.5(4) . . . . ?
C115 N123 C122 C121 -169.5(3) . . . . ?
C125 N126 C123 N125 0.1(4) . . . . ?
Pd6 N126 C123 N125 -172.0(2) . . . . ?
C124 N125 C123 N126 0.0(4) . . . . ?
C117 N125 C123 N126 178.1(3) . . . . ?
C123 N125 C124 C125 -0.1(4) . . . . ?
C117 N125 C124 C125 -178.2(3) . . . . ?
N125 C124 C125 N126 0.2(4) . . . . ?
C123 N126 C125 C124 -0.2(4) . . . . ?
Pd6 N126 C125 C124 171.4(3) . . . . ?
C127 N109 C126 N110 -0.9(5) . . . . ?
Pd6 N109 C126 N110 173.4(3) . . . . ?
C128 N110 C126 N109 0.7(5) . . . . ?
C129 N110 C126 N109 -178.2(4) . . . . ?
C126 N109 C127 C128 0.7(6) . . . . ?
Pd6 N109 C127 C128 -173.4(4) . . . . ?
C126 N110 C128 C127 -0.2(6) . . . . ?
C129 N110 C128 C127 178.6(4) . . . . ?
N109 C127 C128 N110 -0.3(7) . . . . ?
C126 N110 C129 C130 -21.9(6) . . . . ?
C128 N110 C129 C130 159.4(5) . . . . ?
C126 N110 C129 C134 156.7(4) . . . . ?
C128 N110 C129 C134 -22.0(6) . . . . ?
C134 C129 C130 C131 2.1(6) . . . . ?
N110 C129 C130 C131 -179.4(3) . . . . ?
C129 C130 C131 C132 -0.8(6) . . . . ?
C129 C130 C131 S4 175.9(3) . . . . ?
C136 S4 C131 C130 151.9(3) . . . . ?
C136 S4 C131 C132 -31.4(3) . . . . ?
C130 C131 C132 C133 -1.3(5) . . . . ?
S4 C131 C132 C133 -177.9(3) . . . . ?
C130 C131 C132 N111 176.8(3) . . . . ?
S4 C131 C132 N111 0.2(5) . . . . ?
C135 N111 C132 C133 71.1(7) . . . . ?
C137 N111 C132 C133 -143.7(3) . . . . ?
C135 N111 C132 C131 -107.0(6) . . . . ?
C137 N111 C132 C131 38.3(5) . . . . ?
C131 C132 C133 C134 2.1(5) . . . . ?
N111 C132 C133 C134 -176.0(3) . . . . ?
C131 C132 C133 N112 -175.8(3) . . . . ?
N111 C132 C133 N112 6.1(5) . . . . ?
C142 N112 C133 C134 -108.9(4) . . . . ?
C143 N112 C133 C134 81.5(5) . . . . ?
C142 N112 C133 C132 69.1(4) . . . . ?
C143 N112 C133 C132 -100.5(4) . . . . ?
C132 C133 C134 C129 -0.9(5) . . . . ?
N112 C133 C134 C129 177.0(3) . . . . ?
C130 C129 C134 C133 -1.3(5) . . . . ?
N110 C129 C134 C133 -179.8(3) . . . . ?
C131 S4 C136 C141 -149.1(3) . . . . ?
C131 S4 C136 C137 32.8(3) . . . . ?
C141 C136 C137 C138 0.1(5) . . . . ?
S4 C136 C137 C138 178.2(3) . . . . ?
C141 C136 C137 N111 179.2(3) . . . . ?
S4 C136 C137 N111 -2.7(5) . . . . ?
C135 N111 C137 C136 108.5(6) . . . . ?
C132 N111 C137 C136 -36.7(5) . . . . ?
C135 N111 C137 C138 -72.4(7) . . . . ?
C132 N111 C137 C138 142.4(3) . . . . ?
C136 C137 C138 C139 -0.6(5) . . . . ?
N111 C137 C138 C139 -179.7(3) . . . . ?
C136 C137 C138 N114 176.8(3) . . . . ?
N111 C137 C138 N114 -2.3(5) . . . . ?
C145 N114 C138 C139 102.9(4) . . . . ?
C147 N114 C138 C139 -89.2(5) . . . . ?
C145 N114 C138 C137 -74.5(5) . . . . ?
C147 N114 C138 C137 93.3(4) . . . . ?
C137 C138 C139 C140 0.7(5) . . . . ?
N114 C138 C139 C140 -176.7(3) . . . . ?
C138 C139 C140 C141 -0.3(5) . . . . ?
C138 C139 C140 N116 176.6(3) . . . . ?
C148 N116 C140 C141 10.4(5) . . . . ?
C149 N116 C140 C141 -174.5(4) . . . . ?
C148 N116 C140 C139 -166.6(3) . . . . ?
C149 N116 C140 C139 8.5(5) . . . . ?
C139 C140 C141 C136 -0.2(6) . . . . ?
N116 C140 C141 C136 -177.1(3) . . . . ?
C137 C136 C141 C140 0.3(6) . . . . ?
S4 C136 C141 C140 -177.9(3) . . . . ?
C144 N113 C142 N112 -0.6(4) . . . . ?
Pd8 N113 C142 N112 164.3(2) . . . . ?
C143 N112 C142 N113 0.6(4) . . . . ?
C133 N112 C142 N113 -170.8(3) . . . . ?
C142 N112 C143 C144 -0.4(4) . . . . ?
C133 N112 C143 C144 170.5(3) . . . . ?
N112 C143 C144 N113 0.0(4) . . . . ?
C142 N113 C144 C143 0.3(4) . . . . ?
Pd8 N113 C144 C143 -163.1(2) . . . . ?
C146 N115 C145 N114 0.7(4) . . . . ?
Pd8 N115 C145 N114 -162.1(2) . . . . ?
C147 N114 C145 N115 -0.8(4) . . . . ?
C138 N114 C145 N115 169.3(3) . . . . ?
C145 N115 C146 C147 -0.3(5) . . . . ?
Pd8 N115 C146 C147 160.0(3) . . . . ?
N115 C146 C147 N114 -0.2(5) . . . . ?
C145 N114 C147 C146 0.6(5) . . . . ?
C138 N114 C147 C146 -168.8(4) . . . . ?
C150 N117 C148 N116 -1.3(4) . . . . ?
Pd5 N117 C148 N116 -171.9(2) . . . . ?
C149 N116 C148 N117 1.5(4) . . . . ?
C140 N116 C148 N117 177.4(3) . . . . ?
C148 N116 C149 C150 -1.0(4) . . . . ?
C140 N116 C149 C150 -176.8(3) . . . . ?
N116 C149 C150 N117 0.2(4) . . . . ?
C148 N117 C150 C149 0.7(4) . . . . ?
Pd5 N117 C150 C149 171.1(3) . . . . ?
C151 N101 C153 C154 88.3(6) . . . . ?
C152 N101 C153 C154 -150.7(5) . . . . ?
Pd5 N101 C153 C154 -30.1(6) . . . . ?
C156 N102 C154 C153 -157.4(5) . . . . ?
C155 N102 C154 C153 86.6(5) . . . . ?
Pd5 N102 C154 C153 -30.7(5) . . . . ?
N101 C153 C154 N102 42.1(7) . . . . ?
C157 N104 C159 C160 125.2(10) . . . . ?
C158 N104 C159 C160 -111.7(10) . . . . ?
Pd6 N104 C159 C160 4.9(10) . . . . ?
N104 C159 C160 N103 -2.9(13) . . . . ?
C161 N103 C160 C159 157.8(12) . . . . ?
C62B N103 C160 C159 -143.2(10) . . . . ?
C61B N103 C160 C159 107.7(9) . . . . ?
C162 N103 C160 C159 -104.5(10) . . . . ?
Pd6 N103 C160 C159 -0.7(9) . . . . ?
C163 N106 C165 C166 -81.8(8) . . . . ?
C164 N106 C165 C166 161.6(8) . . . . ?
Pd7 N106 C165 C166 46.5(9) . . . . ?
N106 C165 C166 N105 -61.8(10) . . . . ?
C168 N105 C166 C165 -83.4(9) . . . . ?
C167 N105 C166 C165 157.2(8) . . . . ?
Pd7 N105 C166 C165 43.8(9) . . . . ?
C163 N106 C1B5 C1B6 -161.9(11) . . . . ?
C164 N106 C1B5 C1B6 82.2(11) . . . . ?
Pd7 N106 C1B5 C1B6 -49.1(12) . . . . ?
C168 N105 C1B6 C1B5 -161.0(13) . . . . ?
C167 N105 C1B6 C1B5 82.0(13) . . . . ?
Pd7 N105 C1B6 C1B5 -44.0(15) . . . . ?
N106 C1B5 C1B6 N105 63.9(17) . . . . ?
C170 N107 C171 C172 160.7(11) . . . . ?
C169 N107 C171 C172 -84.1(11) . . . . ?
Pd8 N107 C171 C172 40.0(13) . . . . ?
N107 C171 C172 N108 -55.3(16) . . . . ?
C173 N108 C172 C171 -84.3(12) . . . . ?
C174 N108 C172 C171 158.2(11) . . . . ?
Pd8 N108 C172 C171 40.8(13) . . . . ?
C170 N107 C1B1 C1B2 84.4(12) . . . . ?
C169 N107 C1B1 C1B2 -163.2(13) . . . . ?
Pd8 N107 C1B1 C1B2 -52.8(15) . . . . ?
C173 N108 C1B2 C1B1 -165.2(16) . . . . ?
C174 N108 C1B2 C1B1 81.2(15) . . . . ?
Pd8 N108 C1B2 C1B1 -53.3(18) . . . . ?
N107 C1B1 C1B2 N108 73.1(19) . . . . ?

_refine_diff_density_max         2.460
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.158



