# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bc18a
_database_code_depnum_ccdc_archive 'CCDC 1997307'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 H24 N6 O4'
_chemical_formula_moiety         'C38 H24 N6 O4'
_chemical_formula_weight         628.63
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0425(5)
_cell_length_b                   11.2236(4)
_cell_length_c                   19.5237(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.069(2)
_cell_angle_gamma                90
_cell_volume                     2997.38(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      36.34
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Evaporation from of 1.00 mmol solution of compound in 1:1 mixture of CH3CN (200yl) and CH2Cl2 (200yl)'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              'INCOATEC microfocus sealed tube, Iys 3.0'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            90407
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         36.380
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14541
_reflns_number_gt                10433
_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.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PYMOL (Schrödinger, LLC 2019)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_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)+(0.0761P)²+0.3173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14541
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_computing_refinement_gui        'shelXle (Huebschle, 2014)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38635(7) 0.91079(8) 0.67343(5) 0.01305(15) Uani 1 1 d . . . . .
H1A H 0.4120 0.9586 0.6396 0.020 Uiso 1 1 calc R U . . .
H1AB H 0.3413 0.9593 0.6935 0.020 Uiso 1 1 calc R U . . .
H1AC H 0.3514 0.8415 0.6495 0.020 Uiso 1 1 calc R U . . .
C2 C 0.47048(6) 0.86897(8) 0.73194(5) 0.01037(14) Uani 1 1 d . . . . .
C3 C 0.52797(7) 0.97791(8) 0.77065(5) 0.01320(15) Uani 1 1 d . . . . .
H3A H 0.5539 1.0262 0.7365 0.016 Uiso 1 1 calc R U . . .
H3AB H 0.4829 1.0287 0.7902 0.016 Uiso 1 1 calc R U . . .
C4 C 0.61307(7) 0.93788(8) 0.83047(5) 0.01426(16) Uani 1 1 d . . . . .
H4A H 0.6038 0.9700 0.8757 0.017 Uiso 1 1 calc R U . . .
H4AB H 0.6753 0.9696 0.8223 0.017 Uiso 1 1 calc R U . . .
C5 C 0.61797(6) 0.79924(8) 0.83418(5) 0.01121(15) Uani 1 1 d . . . . .
C6 C 0.70199(7) 0.75616(9) 0.89239(5) 0.01394(16) Uani 1 1 d . . . . .
H6A H 0.7026 0.6689 0.8933 0.021 Uiso 1 1 calc R U . . .
H6AB H 0.6936 0.7865 0.9377 0.021 Uiso 1 1 calc R U . . .
H6AC H 0.7640 0.7854 0.8837 0.021 Uiso 1 1 calc R U . . .
C7 C 0.51795(6) 0.75779(8) 0.84296(5) 0.01056(14) Uani 1 1 d . . . . .
C8 C 0.50168(7) 0.68900(8) 0.89866(5) 0.01143(15) Uani 1 1 d . . . . .
H8 H 0.5538 0.6669 0.9367 0.014 Uiso 1 1 calc R U . . .
C9 C 0.40610(7) 0.65425(8) 0.89610(5) 0.01179(15) Uani 1 1 d . . . . .
O10A O 0.40530(5) 0.54595(7) 1.00462(4) 0.01792(14) Uani 1 1 d . . . . .
C10 C 0.36637(7) 0.58183(8) 0.94688(5) 0.01302(15) Uani 1 1 d . . . . .
N11 N 0.26695(6) 0.56277(8) 0.91414(5) 0.01512(15) Uani 1 1 d . . . . .
O12A O 0.15757(6) 0.62657(8) 0.81346(4) 0.02428(18) Uani 1 1 d . . . . .
C12 C 0.23908(7) 0.62509(9) 0.85036(5) 0.01551(17) Uani 1 1 d . . . . .
C13 C 0.32962(7) 0.68474(8) 0.84002(5) 0.01268(15) Uani 1 1 d . . . . .
C14 C 0.34384(6) 0.75656(8) 0.78537(5) 0.01253(15) Uani 1 1 d . . . . .
H14 H 0.2910 0.7794 0.7480 0.015 Uiso 1 1 calc R U . . .
C15 C 0.43954(6) 0.79372(8) 0.78791(5) 0.01045(14) Uani 1 1 d . . . . .
C16 C 0.54537(6) 0.79228(8) 0.70690(5) 0.01077(14) Uani 1 1 d . . . . .
C17 C 0.53699(7) 0.75375(8) 0.63786(5) 0.01196(15) Uani 1 1 d . . . . .
H17 H 0.4839 0.7775 0.6010 0.014 Uiso 1 1 calc R U . . .
C18 C 0.61019(7) 0.67880(8) 0.62574(5) 0.01230(15) Uani 1 1 d . . . . .
O19A O 0.56314(5) 0.61605(7) 0.50308(4) 0.01679(14) Uani 1 1 d . . . . .
C19 C 0.61803(7) 0.61588(8) 0.56021(5) 0.01301(15) Uani 1 1 d . . . . .
N20 N 0.70675(6) 0.55150(7) 0.57785(4) 0.01413(14) Uani 1 1 d . . . . .
O21A O 0.83087(5) 0.52052(8) 0.67721(4) 0.02075(16) Uani 1 1 d . . . . .
C21 C 0.75419(7) 0.56656(9) 0.64876(5) 0.01424(16) Uani 1 1 d . . . . .
C22 C 0.69028(7) 0.64757(8) 0.67858(5) 0.01255(15) Uani 1 1 d . . . . .
C23 C 0.69987(7) 0.68618(8) 0.74731(5) 0.01253(15) Uani 1 1 d . . . . .
H23 H 0.7551 0.6654 0.7833 0.015 Uiso 1 1 calc R U . . .
C24 C 0.62476(6) 0.75698(8) 0.76127(5) 0.01100(14) Uani 1 1 d . . . . .
C25 C 0.20295(7) 0.49508(9) 0.94604(5) 0.01434(16) Uani 1 1 d . . . . .
C26 C 0.16226(8) 0.38808(9) 0.91384(6) 0.01737(18) Uani 1 1 d . . . . .
H26 H 0.1773 0.3657 0.8705 0.021 Uiso 1 1 calc R U . . .
N27 N 0.10476(7) 0.31763(8) 0.94036(5) 0.01726(16) Uani 1 1 d . . . . .
C28 C 0.08345(7) 0.35091(8) 1.00236(5) 0.01412(16) Uani 1 1 d . . . . .
N29 N 0.02376(6) 0.27531(8) 1.02816(5) 0.01824(16) Uani 1 1 d . . . . .
C30 C 0.00322(8) 0.30387(10) 1.08866(6) 0.0203(2) Uani 1 1 d . . . . .
H30 H -0.0392 0.2523 1.1064 0.024 Uiso 1 1 calc R U . . .
C31 C 0.03929(8) 0.40529(10) 1.12930(6) 0.01920(19) Uani 1 1 d . . . . .
H31 H 0.0222 0.4201 1.1729 0.023 Uiso 1 1 calc R U . . .
C32 C 0.09961(7) 0.48174(9) 1.10423(6) 0.01644(17) Uani 1 1 d . . . . .
H32 H 0.1254 0.5507 1.1301 0.020 Uiso 1 1 calc R U . . .
C33 C 0.12267(7) 0.45574(8) 1.03894(5) 0.01300(15) Uani 1 1 d . . . . .
C34 C 0.18431(7) 0.52901(8) 1.00892(5) 0.01417(16) Uani 1 1 d . . . . .
H34 H 0.2120 0.5998 1.0318 0.017 Uiso 1 1 calc R U . . .
C35 C 0.74317(7) 0.48374(8) 0.52771(5) 0.01309(15) Uani 1 1 d . . . . .
C36 C 0.69480(7) 0.37751(9) 0.50094(6) 0.01537(17) Uani 1 1 d . . . . .
H36 H 0.6398 0.3533 0.5182 0.018 Uiso 1 1 calc R U . . .
N37 N 0.72167(6) 0.31018(7) 0.45343(5) 0.01552(15) Uani 1 1 d . . . . .
C38 C 0.79971(7) 0.34748(8) 0.42788(5) 0.01249(15) Uani 1 1 d . . . . .
N39 N 0.82409(6) 0.27566(8) 0.37801(5) 0.01586(15) Uani 1 1 d . . . . .
C40 C 0.89664(7) 0.31060(9) 0.35039(6) 0.01713(18) Uani 1 1 d . . . . .
H40 H 0.9140 0.2608 0.3158 0.021 Uiso 1 1 calc R U . . .
C41 C 0.95065(7) 0.41674(9) 0.36832(6) 0.01696(17) Uani 1 1 d . . . . .
H41 H 1.0012 0.4380 0.3455 0.020 Uiso 1 1 calc R U . . .
C42 C 0.92839(7) 0.48805(9) 0.41923(5) 0.01506(16) Uani 1 1 d . . . . .
H42 H 0.9639 0.5595 0.4330 0.018 Uiso 1 1 calc R U . . .
C43 C 0.85148(7) 0.45358(8) 0.45106(5) 0.01179(15) Uani 1 1 d . . . . .
C44 C 0.82218(7) 0.52204(8) 0.50344(5) 0.01300(15) Uani 1 1 d . . . . .
H44 H 0.8563 0.5926 0.5213 0.016 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5200(13) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C2 C15 1.5202(12) . ?
C2 C16 1.5226(12) . ?
C2 C3 1.5627(13) . ?
C3 C4 1.5371(14) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.5585(13) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.5203(13) . ?
C5 C24 1.5238(13) . ?
C5 C7 1.5255(12) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C7 C8 1.3940(13) . ?
C7 C15 1.4124(13) . ?
C8 C9 1.3878(13) . ?
C8 H8 0.9500 . ?
C9 C13 1.3920(13) . ?
C9 C10 1.4849(13) . ?
O10A C10 1.2053(12) . ?
C10 N11 1.4142(12) . ?
N11 C12 1.4045(13) . ?
N11 C25 1.4234(12) . ?
O12A C12 1.2068(12) . ?
C12 C13 1.4905(13) . ?
C13 C14 1.3872(13) . ?
C14 C15 1.3973(12) . ?
C14 H14 0.9500 . ?
C16 C17 1.3952(13) . ?
C16 C24 1.4111(13) . ?
C17 C18 1.3893(12) . ?
C17 H17 0.9500 . ?
C18 C22 1.3882(13) . ?
C18 C19 1.4870(13) . ?
O19A C19 1.2038(12) . ?
C19 N20 1.4138(12) . ?
N20 C21 1.4043(13) . ?
N20 C35 1.4228(12) . ?
O21A C21 1.2101(12) . ?
C21 C22 1.4856(13) . ?
C22 C23 1.3874(13) . ?
C23 C24 1.3958(12) . ?
C23 H23 0.9500 . ?
C25 C34 1.3661(14) . ?
C25 C26 1.4147(14) . ?
C26 N27 1.3170(13) . ?
C26 H26 0.9500 . ?
N27 C28 1.3631(14) . ?
C28 N29 1.3664(12) . ?
C28 C33 1.4211(14) . ?
N29 C30 1.3174(15) . ?
C30 C31 1.4142(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3714(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.4148(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.4136(13) . ?
C34 H34 0.9500 . ?
C35 C44 1.3705(13) . ?
C35 C36 1.4127(14) . ?
C36 N37 1.3162(13) . ?
C36 H36 0.9500 . ?
N37 C38 1.3683(12) . ?
C38 N39 1.3660(12) . ?
C38 C43 1.4151(13) . ?
N39 C40 1.3156(13) . ?
C40 C41 1.4131(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.3663(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.4164(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.4127(13) . ?
C44 H44 0.9500 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
C1 C2 C15 114.33(7) . . ?
C1 C2 C16 114.15(8) . . ?
C15 C2 C16 104.30(7) . . ?
C1 C2 C3 110.52(7) . . ?
C15 C2 C3 106.70(7) . . ?
C16 C2 C3 106.19(7) . . ?
C4 C3 C2 111.51(7) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3AB 109.3 . . ?
C2 C3 H3AB 109.3 . . ?
H3A C3 H3AB 108.0 . . ?
C3 C4 C5 110.23(7) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
C5 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
C6 C5 C24 113.42(7) . . ?
C6 C5 C7 113.43(8) . . ?
C24 C5 C7 105.29(7) . . ?
C6 C5 C4 111.78(7) . . ?
C24 C5 C4 106.19(7) . . ?
C7 C5 C4 106.12(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C5 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C8 C7 C15 120.97(8) . . ?
C8 C7 C5 125.03(8) . . ?
C15 C7 C5 113.99(8) . . ?
C9 C8 C7 117.09(8) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C13 121.80(8) . . ?
C8 C9 C10 129.51(9) . . ?
C13 C9 C10 108.68(8) . . ?
O10A C10 N11 124.39(9) . . ?
O10A C10 C9 130.38(9) . . ?
N11 C10 C9 105.22(8) . . ?
C12 N11 C10 111.97(8) . . ?
C12 N11 C25 125.22(8) . . ?
C10 N11 C25 122.65(8) . . ?
O12A C12 N11 124.94(9) . . ?
O12A C12 C13 129.48(9) . . ?
N11 C12 C13 105.58(8) . . ?
C14 C13 C9 121.89(8) . . ?
C14 C13 C12 129.85(8) . . ?
C9 C13 C12 108.24(8) . . ?
C13 C14 C15 116.79(8) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
C14 C15 C7 121.32(8) . . ?
C14 C15 C2 124.70(8) . . ?
C7 C15 C2 113.91(8) . . ?
C17 C16 C24 121.29(8) . . ?
C17 C16 C2 124.89(8) . . ?
C24 C16 C2 113.76(8) . . ?
C18 C17 C16 116.63(8) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
C22 C18 C17 122.18(8) . . ?
C22 C18 C19 108.32(8) . . ?
C17 C18 C19 129.46(8) . . ?
O19A C19 N20 124.81(9) . . ?
O19A C19 C18 129.78(9) . . ?
N20 C19 C18 105.41(8) . . ?
C21 N20 C19 111.97(8) . . ?
C21 N20 C35 125.34(8) . . ?
C19 N20 C35 122.66(8) . . ?
O21A C21 N20 125.14(9) . . ?
O21A C21 C22 129.43(9) . . ?
N20 C21 C22 105.43(8) . . ?
C23 C22 C18 121.67(8) . . ?
C23 C22 C21 129.42(9) . . ?
C18 C22 C21 108.85(8) . . ?
C22 C23 C24 117.02(8) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C23 C24 C16 121.09(8) . . ?
C23 C24 C5 124.70(8) . . ?
C16 C24 C5 114.18(8) . . ?
C34 C25 C26 119.73(9) . . ?
C34 C25 N11 120.84(9) . . ?
C26 C25 N11 119.35(9) . . ?
N27 C26 C25 123.83(10) . . ?
N27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 N27 C28 117.51(9) . . ?
N27 C28 N29 115.68(9) . . ?
N27 C28 C33 122.35(9) . . ?
N29 C28 C33 121.95(9) . . ?
C30 N29 C28 117.15(9) . . ?
N29 C30 C31 125.14(9) . . ?
N29 C30 H30 117.4 . . ?
C31 C30 H30 117.4 . . ?
C32 C31 C30 118.37(10) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 118.56(10) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 122.67(9) . . ?
C34 C33 C28 118.52(9) . . ?
C32 C33 C28 118.81(9) . . ?
C25 C34 C33 118.04(9) . . ?
C25 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C44 C35 C36 119.73(9) . . ?
C44 C35 N20 121.02(9) . . ?
C36 C35 N20 119.21(8) . . ?
N37 C36 C35 123.70(9) . . ?
N37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C36 N37 C38 117.53(8) . . ?
N39 C38 N37 115.45(8) . . ?
N39 C38 C43 122.08(8) . . ?
N37 C38 C43 122.46(8) . . ?
C40 N39 C38 117.28(9) . . ?
N39 C40 C41 124.87(9) . . ?
N39 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C42 C41 C40 118.41(9) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C43 118.81(9) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C38 118.47(8) . . ?
C44 C43 C42 123.01(8) . . ?
C38 C43 C42 118.49(8) . . ?
C35 C44 C43 118.08(8) . . ?
C35 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?

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
C1 C2 C3 C4 179.59(8) . . . . ?
C15 C2 C3 C4 54.74(9) . . . . ?
C16 C2 C3 C4 -56.10(10) . . . . ?
C2 C3 C4 C5 0.87(11) . . . . ?
C3 C4 C5 C6 179.46(8) . . . . ?
C3 C4 C5 C24 55.30(9) . . . . ?
C3 C4 C5 C7 -56.40(10) . . . . ?
C6 C5 C7 C8 1.12(12) . . . . ?
C24 C5 C7 C8 125.70(9) . . . . ?
C4 C5 C7 C8 -121.98(9) . . . . ?
C6 C5 C7 C15 -177.89(8) . . . . ?
C24 C5 C7 C15 -53.31(10) . . . . ?
C4 C5 C7 C15 59.01(10) . . . . ?
C15 C7 C8 C9 2.26(13) . . . . ?
C5 C7 C8 C9 -176.68(8) . . . . ?
C7 C8 C9 C13 1.01(14) . . . . ?
C7 C8 C9 C10 -179.95(9) . . . . ?
C8 C9 C10 O10A 7.82(17) . . . . ?
C13 C9 C10 O10A -173.05(10) . . . . ?
C8 C9 C10 N11 -173.50(9) . . . . ?
C13 C9 C10 N11 5.64(10) . . . . ?
O10A C10 N11 C12 173.72(10) . . . . ?
C9 C10 N11 C12 -5.07(11) . . . . ?
O10A C10 N11 C25 -1.96(15) . . . . ?
C9 C10 N11 C25 179.25(9) . . . . ?
C10 N11 C12 O12A -177.63(11) . . . . ?
C25 N11 C12 O12A -2.08(17) . . . . ?
C10 N11 C12 C13 2.64(11) . . . . ?
C25 N11 C12 C13 178.18(9) . . . . ?
C8 C9 C13 C14 -3.35(15) . . . . ?
C10 C9 C13 C14 177.44(9) . . . . ?
C8 C9 C13 C12 175.05(9) . . . . ?
C10 C9 C13 C12 -4.16(11) . . . . ?
O12A C12 C13 C14 -0.41(19) . . . . ?
N11 C12 C13 C14 179.31(10) . . . . ?
O12A C12 C13 C9 -178.64(11) . . . . ?
N11 C12 C13 C9 1.08(11) . . . . ?
C9 C13 C14 C15 2.19(14) . . . . ?
C12 C13 C14 C15 -175.82(9) . . . . ?
C13 C14 C15 C7 1.10(13) . . . . ?
C13 C14 C15 C2 177.83(8) . . . . ?
C8 C7 C15 C14 -3.39(13) . . . . ?
C5 C7 C15 C14 175.66(8) . . . . ?
C8 C7 C15 C2 179.55(8) . . . . ?
C5 C7 C15 C2 -1.40(11) . . . . ?
C1 C2 C15 C14 4.56(12) . . . . ?
C16 C2 C15 C14 -120.80(9) . . . . ?
C3 C2 C15 C14 127.06(9) . . . . ?
C1 C2 C15 C7 -178.49(8) . . . . ?
C16 C2 C15 C7 56.15(9) . . . . ?
C3 C2 C15 C7 -55.99(9) . . . . ?
C1 C2 C16 C17 -4.78(12) . . . . ?
C15 C2 C16 C17 120.69(9) . . . . ?
C3 C2 C16 C17 -126.80(9) . . . . ?
C1 C2 C16 C24 178.12(8) . . . . ?
C15 C2 C16 C24 -56.41(9) . . . . ?
C3 C2 C16 C24 56.10(9) . . . . ?
C24 C16 C17 C18 0.35(13) . . . . ?
C2 C16 C17 C18 -176.55(8) . . . . ?
C16 C17 C18 C22 -2.85(14) . . . . ?
C16 C17 C18 C19 174.68(9) . . . . ?
C22 C18 C19 O19A 178.11(10) . . . . ?
C17 C18 C19 O19A 0.32(17) . . . . ?
C22 C18 C19 N20 -1.77(10) . . . . ?
C17 C18 C19 N20 -179.56(9) . . . . ?
O19A C19 N20 C21 -178.74(9) . . . . ?
C18 C19 N20 C21 1.15(10) . . . . ?
O19A C19 N20 C35 3.32(15) . . . . ?
C18 C19 N20 C35 -176.79(8) . . . . ?
C19 N20 C21 O21A 179.47(10) . . . . ?
C35 N20 C21 O21A -2.66(16) . . . . ?
C19 N20 C21 C22 -0.15(11) . . . . ?
C35 N20 C21 C22 177.73(9) . . . . ?
C17 C18 C22 C23 2.40(15) . . . . ?
C19 C18 C22 C23 -175.58(9) . . . . ?
C17 C18 C22 C21 179.71(8) . . . . ?
C19 C18 C22 C21 1.72(11) . . . . ?
O21A C21 C22 C23 -3.58(18) . . . . ?
N20 C21 C22 C23 176.02(10) . . . . ?
O21A C21 C22 C18 179.40(11) . . . . ?
N20 C21 C22 C18 -1.01(11) . . . . ?
C18 C22 C23 C24 0.67(14) . . . . ?
C21 C22 C23 C24 -176.03(9) . . . . ?
C22 C23 C24 C16 -3.13(13) . . . . ?
C22 C23 C24 C5 174.71(8) . . . . ?
C17 C16 C24 C23 2.68(13) . . . . ?
C2 C16 C24 C23 179.90(8) . . . . ?
C17 C16 C24 C5 -175.37(8) . . . . ?
C2 C16 C24 C5 1.85(11) . . . . ?
C6 C5 C24 C23 -0.31(12) . . . . ?
C7 C5 C24 C23 -124.90(9) . . . . ?
C4 C5 C24 C23 122.83(9) . . . . ?
C6 C5 C24 C16 177.66(8) . . . . ?
C7 C5 C24 C16 53.07(10) . . . . ?
C4 C5 C24 C16 -59.20(10) . . . . ?
C12 N11 C25 C34 -114.48(12) . . . . ?
C10 N11 C25 C34 60.61(13) . . . . ?
C12 N11 C25 C26 68.79(13) . . . . ?
C10 N11 C25 C26 -116.11(11) . . . . ?
C34 C25 C26 N27 1.13(16) . . . . ?
N11 C25 C26 N27 177.89(9) . . . . ?
C25 C26 N27 C28 0.24(15) . . . . ?
C26 N27 C28 N29 -179.87(9) . . . . ?
C26 N27 C28 C33 -1.47(15) . . . . ?
N27 C28 N29 C30 178.80(9) . . . . ?
C33 C28 N29 C30 0.39(14) . . . . ?
C28 N29 C30 C31 -1.05(16) . . . . ?
N29 C30 C31 C32 0.80(17) . . . . ?
C30 C31 C32 C33 0.15(15) . . . . ?
C31 C32 C33 C34 -179.86(9) . . . . ?
C31 C32 C33 C28 -0.73(14) . . . . ?
N27 C28 C33 C34 1.35(14) . . . . ?
N29 C28 C33 C34 179.65(9) . . . . ?
N27 C28 C33 C32 -177.82(9) . . . . ?
N29 C28 C33 C32 0.48(14) . . . . ?
C26 C25 C34 C33 -1.20(14) . . . . ?
N11 C25 C34 C33 -177.91(8) . . . . ?
C32 C33 C34 C25 179.17(9) . . . . ?
C28 C33 C34 C25 0.05(13) . . . . ?
C21 N20 C35 C44 -70.31(13) . . . . ?
C19 N20 C35 C44 107.35(11) . . . . ?
C21 N20 C35 C36 111.88(11) . . . . ?
C19 N20 C35 C36 -70.47(12) . . . . ?
C44 C35 C36 N37 0.70(16) . . . . ?
N20 C35 C36 N37 178.54(9) . . . . ?
C35 C36 N37 C38 -1.41(15) . . . . ?
C36 N37 C38 N39 -179.14(9) . . . . ?
C36 N37 C38 C43 0.46(14) . . . . ?
N37 C38 N39 C40 177.73(9) . . . . ?
C43 C38 N39 C40 -1.88(14) . . . . ?
C38 N39 C40 C41 -0.24(16) . . . . ?
N39 C40 C41 C42 1.65(16) . . . . ?
C40 C41 C42 C43 -0.89(15) . . . . ?
N39 C38 C43 C44 -179.28(9) . . . . ?
N37 C38 C43 C44 1.14(14) . . . . ?
N39 C38 C43 C42 2.55(14) . . . . ?
N37 C38 C43 C42 -177.03(9) . . . . ?
C41 C42 C43 C44 -179.14(9) . . . . ?
C41 C42 C43 C38 -1.06(14) . . . . ?
C36 C35 C44 C43 0.97(14) . . . . ?
N20 C35 C44 C43 -176.83(9) . . . . ?
C38 C43 C44 C35 -1.81(13) . . . . ?
C42 C43 C44 C35 176.28(9) . . . . ?

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

data_bc31a_sq
_database_code_depnum_ccdc_archive 'CCDC 1997309'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_bc31a_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The extremely poor scattering power of the crystals does not allow
for higher order data to be collected even though using a highly brilliant
third generation synchrotron source and a long wavelength of 1.03320 A was chosen
to increase primary beam intensity and the effective cross-section of photons to
maximize the reflection intensities and significantly push the resolution limit. 
;
_vrf_PLAT088_bc31a_sq            
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.78 Note  
RESPONSE: With this structure we are clearly
sailing into the macromolecular domain of structures and have extensively used
restraints in a macromolecular fashion to compensate for limited observations.  
;
_vrf_PLAT084_bc31a_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model.
;
_vrf_PLAT260_bc31a_sq            
;
PROBLEM: Large Average Ueq of Residue Including     C1_11      0.341 Check 
RESPONSE: Structural flexibility in this supramolecular assembly is quite
high, especially for highly volatile and co-crystallized Benzene solvent
molecule in residue 11 and Tetrafluoroborate counter ions in residues 8 and
9. 
Great care has therefore been taken during
structural modelling and the final model was verified using the experimentally
observed electron density, which supports the constructed model including
those highly flexible residues.
;
_vrf_PLAT342_bc31a_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02648 Ang.  
RESPONSE:  The flexibility of the modelled structure is reflected in the low
precision of C-C bonds. 
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C220 H102 B2 F8 N14 O16 Pd2'
_chemical_formula_moiety         
;
C138 H90 N14 O16 Pd2, C70, 2(C6 H6), 2(B F4) [+ solvent]
;
_chemical_formula_weight         3583.57
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.755(6)
_cell_length_b                   16.741(3)
_cell_length_c                   41.053(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.20(3)
_cell_angle_gamma                90
_cell_volume                     20080(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68636
_cell_measurement_theta_min      1.013
_cell_measurement_theta_max      24.834
_exptl_crystal_description       neddle
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Diffussion of 2ml benzene into 100yl of 0.64 mmol/l solution of compound in acetonitrile'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.997
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0332
_diffrn_radiation_monochromator  
'double crystal monochromator (Si-111 and Si-113 reflections)'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  
;
Pilatus 6M fast, High Precision 1-Axis Goniostat with Staübli sample changing
robot
;
_diffrn_measurement_method       '360° π scan'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            68636
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_theta_min         1.013
_diffrn_reflns_theta_max         24.834
_diffrn_reflns_theta_full        24.834
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11207
_reflns_number_gt                7745
_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       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11207
_refine_ls_number_parameters     2990
_refine_ls_number_restraints     30712
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1188
_refine_ls_wR_factor_ref         0.3706
_refine_ls_wR_factor_gt          0.3434
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0086 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0155 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0251 0.0143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.3092 1.9928 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0379 0.0238 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0042 0.0017 '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'

_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_
_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_1 Pd 0.50624(6) 0.28046(10) 0.43028(4) 0.1305(8) Uani 1 1 d . . . . .
Pd2_1 Pd 0.91242(5) 0.81458(8) 0.21030(4) 0.1073(8) Uani 1 1 d . . . . .
C1_2 C 0.7463(7) 0.9364(16) 0.4623(5) 0.238(9) Uani 1 1 d D U . . .
H1A_2 H 0.7364 0.9385 0.4828 0.356 Uiso 1 1 calc R U . . .
H1B_2 H 0.7589 0.8833 0.4605 0.356 Uiso 1 1 calc R U . . .
H1C_2 H 0.7699 0.9769 0.4640 0.356 Uiso 1 1 calc R U . . .
C2_2 C 0.7048(6) 0.9526(10) 0.4301(4) 0.215(7) Uani 1 1 d D U . . .
C3_2 C 0.6773(8) 1.0302(12) 0.4283(6) 0.218(8) Uani 1 1 d D U . . .
H3A_2 H 0.6973 1.0768 0.4286 0.262 Uiso 1 1 calc R U . . .
H3AB_2 H 0.6666 1.0338 0.4486 0.262 Uiso 1 1 calc R U . . .
C4_2 C 0.6357(8) 1.0323(11) 0.3952(6) 0.216(8) Uani 1 1 d D U . . .
H4A_2 H 0.6071 1.0310 0.4015 0.259 Uiso 1 1 calc R U . . .
H4AB_2 H 0.6361 1.0828 0.3828 0.259 Uiso 1 1 calc R U . . .
C5_2 C 0.6359(6) 0.9621(9) 0.3717(5) 0.188(6) Uani 1 1 d D U . . .
C6_2 C 0.5979(7) 0.9576(15) 0.3369(5) 0.228(9) Uani 1 1 d D U . . .
H6A_2 H 0.6023 0.9097 0.3246 0.342 Uiso 1 1 calc R U . . .
H6B_2 H 0.5680 0.9549 0.3407 0.342 Uiso 1 1 calc R U . . .
H6C_2 H 0.5992 1.0051 0.3234 0.342 Uiso 1 1 calc R U . . .
C7_2 C 0.6837(5) 0.9588(10) 0.3673(5) 0.189(6) Uani 1 1 d D U . . .
C8_2 C 0.6924(5) 0.9597(9) 0.3361(4) 0.174(6) Uani 1 1 d D U . . .
H8_2 H 0.6682 0.9651 0.3151 0.209 Uiso 1 1 calc R U . . .
C9_2 C 0.7378(5) 0.9524(8) 0.3365(4) 0.165(6) Uani 1 1 d D U . . .
C10_2 C 0.7569(5) 0.9519(8) 0.3077(4) 0.146(6) Uani 1 1 d D U . . .
N11_2 N 0.8043(5) 0.9403(7) 0.3231(3) 0.148(5) Uani 1 1 d D U . . .
C12_2 C 0.8169(5) 0.9359(9) 0.3590(4) 0.181(7) Uani 1 1 d D U . . .
C13_2 C 0.7738(5) 0.9440(8) 0.3670(4) 0.168(6) Uani 1 1 d D U . . .
C14_2 C 0.7645(6) 0.9429(10) 0.3982(4) 0.198(7) Uani 1 1 d D U . . .
H14_2 H 0.7886 0.9378 0.4193 0.238 Uiso 1 1 calc R U . . .
C15_2 C 0.7194(6) 0.9495(10) 0.3978(4) 0.193(7) Uani 1 1 d D U . . .
C16_2 C 0.6715(6) 0.8824(9) 0.4243(5) 0.189(6) Uani 1 1 d D U . . .
C17_2 C 0.6752(6) 0.8194(9) 0.4469(4) 0.193(7) Uani 1 1 d D U . . .
H17_2 H 0.7004 0.8152 0.4673 0.232 Uiso 1 1 calc R U . . .
C18_2 C 0.6406(5) 0.7628(8) 0.4382(4) 0.161(6) Uani 1 1 d D U . . .
C19_2 C 0.6351(6) 0.6886(8) 0.4560(4) 0.175(7) Uani 1 1 d D U . . .
N20_2 N 0.5932(5) 0.6555(7) 0.4357(4) 0.151(5) Uani 1 1 d D U . . .
C21_2 C 0.5721(5) 0.7025(8) 0.4067(4) 0.151(7) Uani 1 1 d D U . . .
C22_2 C 0.6034(5) 0.7710(8) 0.4086(4) 0.172(7) Uani 1 1 d D U . . .
C23_2 C 0.5997(6) 0.8339(8) 0.3859(4) 0.168(6) Uani 1 1 d D U . . .
H23_2 H 0.5743 0.8389 0.3657 0.202 Uiso 1 1 calc R U . . .
C24_2 C 0.6350(6) 0.8892(9) 0.3941(4) 0.186(6) Uani 1 1 d D U . . .
C25_2 C 0.8372(5) 0.9285(8) 0.3050(4) 0.126(5) Uani 1 1 d D U . . .
C26_2 C 0.8263(5) 0.8815(8) 0.2758(4) 0.110(5) Uani 1 1 d D U . . .
H26_2 H 0.7970 0.8570 0.2679 0.132 Uiso 1 1 calc R U . . .
C27_2 C 0.8564(4) 0.8693(7) 0.2581(3) 0.092(4) Uani 1 1 d D U . . .
H27_2 H 0.8479 0.8364 0.2382 0.111 Uiso 1 1 calc R U . . .
C28_2 C 0.9003(4) 0.9049(7) 0.2687(3) 0.098(4) Uani 1 1 d D U . . .
N29_2 N 0.9294(4) 0.8923(6) 0.2505(3) 0.101(4) Uani 1 1 d D U . . .
C30_2 C 0.9713(4) 0.9269(7) 0.2614(3) 0.108(5) Uani 1 1 d D U . . .
C31_2 C 1.0023(4) 0.9177(8) 0.2425(3) 0.111(5) Uani 1 1 d D U . . .
H31_2 H 0.9933 0.8879 0.2218 0.133 Uiso 1 1 calc R U . . .
C32_2 C 1.0450(5) 0.9508(9) 0.2536(4) 0.127(6) Uani 1 1 d D U . . .
H32_2 H 1.0654 0.9438 0.2406 0.152 Uiso 1 1 calc R U . . .
C33_2 C 1.0585(5) 0.9942(10) 0.2835(4) 0.138(6) Uani 1 1 d D U . . .
H33_2 H 1.0886 1.0157 0.2911 0.166 Uiso 1 1 calc R U . . .
C34_2 C 1.0303(5) 1.0071(10) 0.3025(4) 0.145(6) Uani 1 1 d D U . . .
H34_2 H 1.0404 1.0380 0.3229 0.174 Uiso 1 1 calc R U . . .
C35_2 C 0.9856(4) 0.9741(8) 0.2917(3) 0.124(5) Uani 1 1 d D U . . .
C36_2 C 0.9552(4) 0.9858(9) 0.3098(4) 0.134(6) Uani 1 1 d D U . . .
H36_2 H 0.9640 1.0174 0.3300 0.161 Uiso 1 1 calc R U . . .
C37_2 C 0.9116(4) 0.9521(7) 0.2987(3) 0.108(5) Uani 1 1 d D U . . .
C38_2 C 0.8796(5) 0.9634(9) 0.3163(4) 0.127(6) Uani 1 1 d D U . . .
H38_2 H 0.8874 0.9958 0.3363 0.152 Uiso 1 1 calc R U . . .
C39_2 C 0.5761(5) 0.5814(7) 0.4442(4) 0.131(6) Uani 1 1 d D U . . .
C40_2 C 0.5578(5) 0.5244(8) 0.4190(4) 0.126(6) Uani 1 1 d D U . . .
H40_2 H 0.5577 0.5343 0.3962 0.152 Uiso 1 1 calc R U . . .
C41_2 C 0.5402(5) 0.4548(8) 0.4263(3) 0.123(5) Uani 1 1 d D U . . .
H41_2 H 0.5269 0.4177 0.4084 0.147 Uiso 1 1 calc R U . . .
C42_2 C 0.5413(4) 0.4368(7) 0.4602(3) 0.118(5) Uani 1 1 d D U . . .
N43_2 N 0.5231(4) 0.3671(6) 0.4668(3) 0.117(4) Uani 1 1 d D U . . .
C44_2 C 0.5230(4) 0.3520(7) 0.4990(3) 0.115(5) Uani 1 1 d D U . . .
C45_2 C 0.5038(5) 0.2796(8) 0.5061(4) 0.129(6) Uani 1 1 d D U . . .
H45_2 H 0.4908 0.2426 0.4882 0.155 Uiso 1 1 calc R U . . .
C46_2 C 0.5042(6) 0.2631(10) 0.5386(4) 0.147(7) Uani 1 1 d D U . . .
H46_2 H 0.4916 0.2141 0.5430 0.176 Uiso 1 1 calc R U . . .
C47_2 C 0.5223(6) 0.3152(10) 0.5652(4) 0.147(7) Uani 1 1 d D U . . .
H47_2 H 0.5215 0.3022 0.5875 0.177 Uiso 1 1 calc R U . . .
C48_2 C 0.5416(5) 0.3857(9) 0.5598(3) 0.137(6) Uani 1 1 d D U . . .
H48_2 H 0.5547 0.4209 0.5785 0.164 Uiso 1 1 calc R U . . .
C49_2 C 0.5420(4) 0.4059(7) 0.5264(3) 0.123(5) Uani 1 1 d D U . . .
C50_2 C 0.5609(5) 0.4770(8) 0.5193(3) 0.130(5) Uani 1 1 d D U . . .
H50_2 H 0.5740 0.5139 0.5373 0.156 Uiso 1 1 calc R U . . .
C51_2 C 0.5605(4) 0.4939(7) 0.4862(3) 0.123(5) Uani 1 1 d D U . . .
C52_2 C 0.5775(5) 0.5664(8) 0.4774(4) 0.127(5) Uani 1 1 d D U . . .
H52_2 H 0.5901 0.6053 0.4947 0.152 Uiso 1 1 calc R U . . .
O10A_2 O 0.7373(5) 0.9570(8) 0.2773(3) 0.158(5) Uani 1 1 d D U . . .
O12A_2 O 0.8557(5) 0.9205(10) 0.3771(4) 0.195(6) Uani 1 1 d D U . . .
O19A_2 O 0.6604(5) 0.6567(9) 0.4809(4) 0.200(6) Uani 1 1 d D U . . .
O21A_2 O 0.5381(5) 0.6837(8) 0.3836(4) 0.171(5) Uani 1 1 d D U . . .
C1_3 C 0.6140(7) 0.2322(16) 0.1486(6) 0.240(10) Uani 1 1 d D U . . .
H1A_3 H 0.6195 0.2370 0.1265 0.360 Uiso 1 1 calc R U . . .
H1B_3 H 0.5880 0.1967 0.1463 0.360 Uiso 1 1 calc R U . . .
H1C_3 H 0.6074 0.2851 0.1562 0.360 Uiso 1 1 calc R U . . .
C2_3 C 0.6572(6) 0.1974(11) 0.1754(4) 0.222(7) Uani 1 1 d D U . . .
C3_3 C 0.6794(9) 0.1188(13) 0.1684(6) 0.233(8) Uani 1 1 d D U . . .
H3A_3 H 0.6561 0.0757 0.1634 0.280 Uiso 1 1 calc R U . . .
H3AB_3 H 0.6893 0.1260 0.1479 0.280 Uiso 1 1 calc R U . . .
C4_3 C 0.7207(9) 0.0932(13) 0.1988(6) 0.240(9) Uani 1 1 d D U . . .
H4A_3 H 0.7139 0.0418 0.2081 0.288 Uiso 1 1 calc R U . . .
H4AB_3 H 0.7476 0.0852 0.1908 0.288 Uiso 1 1 calc R U . . .
C5_3 C 0.7317(6) 0.1557(10) 0.2268(5) 0.213(7) Uani 1 1 d D U . . .
C6_3 C 0.7742(7) 0.1432(14) 0.2585(6) 0.229(9) Uani 1 1 d D U . . .
H6A_3 H 0.7771 0.1881 0.2744 0.344 Uiso 1 1 calc R U . . .
H6B_3 H 0.7708 0.0934 0.2700 0.344 Uiso 1 1 calc R U . . .
H6C_3 H 0.8017 0.1402 0.2513 0.344 Uiso 1 1 calc R U . . .
C7_3 C 0.7342(6) 0.2341(9) 0.2080(4) 0.191(7) Uani 1 1 d D U . . .
C8_3 C 0.7728(6) 0.2811(9) 0.2169(4) 0.172(7) Uani 1 1 d D U . . .
H8_3 H 0.7993 0.2661 0.2351 0.207 Uiso 1 1 calc R U . . .
C9_3 C 0.7720(5) 0.3512(7) 0.1986(4) 0.145(6) Uani 1 1 d D U . . .
C10_3 C 0.8083(5) 0.4124(8) 0.2039(4) 0.142(6) Uani 1 1 d D U . . .
N11_3 N 0.7897(4) 0.4701(6) 0.1784(3) 0.122(4) Uani 1 1 d D U . . .
C12_3 C 0.7452(5) 0.4511(8) 0.1577(4) 0.130(6) Uani 1 1 d D U . . .
C13_3 C 0.7344(5) 0.3749(7) 0.1717(4) 0.139(5) Uani 1 1 d D U . . .
C14_3 C 0.6944(5) 0.3288(9) 0.1630(4) 0.169(6) Uani 1 1 d D U . . .
H14_3 H 0.6678 0.3443 0.1452 0.203 Uiso 1 1 calc R U . . .
C15_3 C 0.6955(6) 0.2591(10) 0.1818(4) 0.187(7) Uani 1 1 d D U . . .
C16_3 C 0.6493(6) 0.1895(10) 0.2102(4) 0.200(7) Uani 1 1 d D U . . .
C17_3 C 0.6072(6) 0.2030(11) 0.2156(4) 0.195(7) Uani 1 1 d D U . . .
H17_3 H 0.5813 0.2211 0.1977 0.234 Uiso 1 1 calc R U . . .
C18_3 C 0.6049(5) 0.1888(8) 0.2485(4) 0.170(6) Uani 1 1 d D U . . .
C19_3 C 0.5672(5) 0.1956(9) 0.2634(4) 0.167(7) Uani 1 1 d D U . . .
N20_3 N 0.5861(5) 0.1787(8) 0.2983(4) 0.160(5) Uani 1 1 d D U . . .
C21_3 C 0.6328(6) 0.1593(9) 0.3071(4) 0.163(7) Uani 1 1 d D U . . .
C22_3 C 0.6443(5) 0.1652(9) 0.2748(4) 0.181(7) Uani 1 1 d D U . . .
C23_3 C 0.6859(6) 0.1523(10) 0.2692(5) 0.190(7) Uani 1 1 d D U . . .
H23_3 H 0.7122 0.1361 0.2872 0.228 Uiso 1 1 calc R U . . .
C24_3 C 0.6876(6) 0.1638(10) 0.2362(5) 0.203(7) Uani 1 1 d D U . . .
C25_3 C 0.8148(4) 0.5396(7) 0.1745(4) 0.109(5) Uani 1 1 d D U . . .
C26_3 C 0.8292(5) 0.5932(7) 0.2017(3) 0.101(5) Uani 1 1 d D U . . .
H26_3 H 0.8217 0.5830 0.2220 0.121 Uiso 1 1 calc R U . . .
C27_3 C 0.8535(5) 0.6593(8) 0.1997(3) 0.110(5) Uani 1 1 d D U . . .
H27_3 H 0.8621 0.6958 0.2184 0.132 Uiso 1 1 calc R U . . .
C28_3 C 0.8663(4) 0.6745(7) 0.1699(3) 0.112(5) Uani 1 1 d D U . . .
N29_3 N 0.8919(4) 0.7398(6) 0.1689(3) 0.112(4) Uani 1 1 d D U . . .
C30_3 C 0.9037(5) 0.7534(7) 0.1402(3) 0.134(6) Uani 1 1 d D U . . .
C31_3 C 0.9307(5) 0.8215(8) 0.1387(4) 0.131(6) Uani 1 1 d D U . . .
H31_3 H 0.9394 0.8581 0.1573 0.157 Uiso 1 1 calc R U . . .
C32_3 C 0.9438(6) 0.8339(10) 0.1102(4) 0.156(7) Uani 1 1 d D U . . .
H32_3 H 0.9619 0.8795 0.1095 0.187 Uiso 1 1 calc R U . . .
C33_3 C 0.9320(7) 0.7830(10) 0.0825(4) 0.176(8) Uani 1 1 d D U . . .
H33_3 H 0.9422 0.7933 0.0633 0.211 Uiso 1 1 calc R U . . .
C34_3 C 0.9055(7) 0.7176(10) 0.0826(4) 0.191(9) Uani 1 1 d D U . . .
H34_3 H 0.8968 0.6829 0.0633 0.229 Uiso 1 1 calc R U . . .
C35_3 C 0.8908(5) 0.7013(8) 0.1115(3) 0.159(7) Uani 1 1 d D U . . .
C36_3 C 0.8643(6) 0.6347(8) 0.1129(3) 0.150(7) Uani 1 1 d D U . . .
H36_3 H 0.8548 0.5993 0.0939 0.181 Uiso 1 1 calc R U . . .
C37_3 C 0.8519(4) 0.6199(7) 0.1421(3) 0.115(5) Uani 1 1 d D U . . .
C38_3 C 0.8254(5) 0.5531(8) 0.1449(4) 0.117(5) Uani 1 1 d D U . . .
H38_3 H 0.8148 0.5172 0.1261 0.140 Uiso 1 1 calc R U . . .
C39_3 C 0.5607(5) 0.1816(9) 0.3223(4) 0.140(6) Uani 1 1 d D U . . .
C40_3 C 0.5723(5) 0.2366(9) 0.3490(4) 0.144(7) Uani 1 1 d D U . . .
H40_3 H 0.5973 0.2717 0.3513 0.172 Uiso 1 1 calc R U . . .
C41_3 C 0.5486(5) 0.2414(9) 0.3719(4) 0.145(6) Uani 1 1 d D U . . .
H41_3 H 0.5570 0.2806 0.3895 0.174 Uiso 1 1 calc R U . . .
C42_3 C 0.5116(4) 0.1891(7) 0.3702(3) 0.124(5) Uani 1 1 d D U . . .
N43_3 N 0.4890(4) 0.1961(7) 0.3933(3) 0.125(5) Uani 1 1 d D U . . .
C44_3 C 0.4552(4) 0.1419(8) 0.3919(3) 0.130(6) Uani 1 1 d D U . . .
C45_3 C 0.4296(6) 0.1475(10) 0.4150(4) 0.158(7) Uani 1 1 d D U . . .
H45_3 H 0.4363 0.1889 0.4316 0.190 Uiso 1 1 calc R U . . .
C46_3 C 0.3955(6) 0.0947(12) 0.4139(5) 0.189(9) Uani 1 1 d D U . . .
H46_3 H 0.3787 0.1002 0.4296 0.227 Uiso 1 1 calc R U . . .
C47_3 C 0.3850(6) 0.0334(11) 0.3902(5) 0.177(8) Uani 1 1 d D U . . .
H47_3 H 0.3613 -0.0034 0.3899 0.212 Uiso 1 1 calc R U . . .
C48_3 C 0.4086(6) 0.0260(10) 0.3676(4) 0.173(8) Uani 1 1 d D U . . .
H48_3 H 0.4011 -0.0162 0.3513 0.208 Uiso 1 1 calc R U . . .
C49_3 C 0.4441(5) 0.0793(8) 0.3675(3) 0.146(6) Uani 1 1 d D U . . .
C50_3 C 0.4681(5) 0.0735(9) 0.3440(4) 0.148(6) Uani 1 1 d D U . . .
H50_3 H 0.4616 0.0314 0.3276 0.178 Uiso 1 1 calc R U . . .
C51_3 C 0.5019(4) 0.1297(8) 0.3444(3) 0.138(6) Uani 1 1 d D U . . .
C52_3 C 0.5263(5) 0.1289(9) 0.3205(4) 0.138(6) Uani 1 1 d D U . . .
H52_3 H 0.5186 0.0903 0.3027 0.165 Uiso 1 1 calc R U . . .
O10A_3 O 0.8449(5) 0.4185(8) 0.2254(4) 0.174(6) Uani 1 1 d D U . . .
O12A_3 O 0.7225(4) 0.4931(8) 0.1343(3) 0.151(5) Uani 1 1 d D U . . .
O19A_3 O 0.5274(5) 0.2122(13) 0.2500(4) 0.230(8) Uani 1 1 d D U . . .
O21A_3 O 0.6583(5) 0.1533(10) 0.3364(4) 0.196(6) Uani 1 1 d D U . . .
C1_4 C 0.9366(7) 0.2744(11) 0.4473(5) 0.139(6) Uani 1 1 d . U . . .
H1A_4 H 0.9328 0.2324 0.4628 0.208 Uiso 1 1 calc R U . . .
H1B_4 H 0.9147 0.2659 0.4244 0.208 Uiso 1 1 calc R U . . .
H1C_4 H 0.9678 0.2725 0.4459 0.208 Uiso 1 1 calc R U . . .
C2_4 C 0.9281(7) 0.3555(13) 0.4608(5) 0.130(5) Uani 1 1 d . U . . .
C3_4 C 0.9610(7) 0.3717(12) 0.4981(5) 0.141(6) Uani 1 1 d . U . . .
H3A_4 H 0.9574 0.3281 0.5134 0.170 Uiso 1 1 calc R U . . .
H3AB_4 H 0.9930 0.3709 0.4978 0.170 Uiso 1 1 calc R U . . .
C4_4 C 0.9518(7) 0.4515(13) 0.5129(5) 0.142(6) Uani 1 1 d . U . . .
H4A_4 H 0.9432 0.4423 0.5339 0.170 Uiso 1 1 calc R U . . .
H4AB_4 H 0.9797 0.4849 0.5190 0.170 Uiso 1 1 calc R U . . .
C5_4 C 0.9129(7) 0.4942(12) 0.4859(5) 0.121(5) Uani 1 1 d . U . . .
C6_4 C 0.8990(7) 0.5751(12) 0.4976(5) 0.139(6) Uani 1 1 d . U . . .
H6A_4 H 0.8740 0.5984 0.4790 0.208 Uiso 1 1 calc R U . . .
H6B_4 H 0.8887 0.5669 0.5177 0.208 Uiso 1 1 calc R U . . .
H6C_4 H 0.9253 0.6113 0.5036 0.208 Uiso 1 1 calc R U . . .
C7_4 C 0.9252(6) 0.5004(13) 0.4527(5) 0.115(5) Uani 1 1 d . U . . .
C8_4 C 0.9281(5) 0.5693(11) 0.4353(4) 0.106(5) Uani 1 1 d . U . . .
H8_4 H 0.9226 0.6198 0.4438 0.127 Uiso 1 1 calc R U . . .
C9_4 C 0.9390(5) 0.5641(11) 0.4059(5) 0.097(4) Uani 1 1 d . U . . .
C10_4 C 0.9431(6) 0.6241(13) 0.3814(5) 0.096(5) Uani 1 1 d . U . . .
N11_4 N 0.9530(5) 0.5883(8) 0.3547(4) 0.105(4) Uani 1 1 d . U . . .
C12_4 C 0.9584(6) 0.4998(12) 0.3597(5) 0.111(5) Uani 1 1 d . U . . .
C13_4 C 0.9481(6) 0.4911(11) 0.3936(5) 0.106(5) Uani 1 1 d . U . . .
C14_4 C 0.9450(6) 0.4205(12) 0.4104(5) 0.122(5) Uani 1 1 d . U . . .
H14_4 H 0.9513 0.3706 0.4018 0.147 Uiso 1 1 calc R U . . .
C15_4 C 0.9326(6) 0.4247(12) 0.4400(5) 0.116(5) Uani 1 1 d . U . . .
C16_4 C 0.8815(7) 0.3617(13) 0.4651(5) 0.125(5) Uani 1 1 d . U . . .
C17_4 C 0.8483(7) 0.3025(12) 0.4580(5) 0.125(5) Uani 1 1 d . U . . .
H17_4 H 0.8532 0.2530 0.4483 0.150 Uiso 1 1 calc R U . . .
C18_4 C 0.8082(7) 0.3168(11) 0.4651(4) 0.109(5) Uani 1 1 d . U . . .
C19_4 C 0.7652(7) 0.2637(14) 0.4596(5) 0.116(5) Uani 1 1 d . U . . .
N20_4 N 0.7351(6) 0.3091(9) 0.4700(4) 0.113(4) Uani 1 1 d . U . . .
C21_4 C 0.7516(8) 0.3889(13) 0.4814(5) 0.115(5) Uani 1 1 d . U . . .
C22_4 C 0.7973(7) 0.3901(12) 0.4770(4) 0.111(5) Uani 1 1 d . U . . .
C23_4 C 0.8309(7) 0.4491(12) 0.4838(4) 0.119(5) Uani 1 1 d . U . . .
H23_4 H 0.8253 0.4988 0.4929 0.143 Uiso 1 1 calc R U . . .
C24_4 C 0.8713(7) 0.4376(13) 0.4778(5) 0.122(5) Uani 1 1 d . U . . .
C25_4 C 0.9582(7) 0.6249(10) 0.3248(5) 0.104(5) Uani 1 1 d . U . . .
C26_4 C 0.9260(7) 0.6798(10) 0.3064(5) 0.107(5) Uani 1 1 d . U . . .
H26_4 H 0.9016 0.6931 0.3149 0.128 Uiso 1 1 calc R U . . .
N27_4 N 0.9268(5) 0.7148(8) 0.2776(4) 0.101(4) Uani 1 1 d . U . . .
C28_4 C 0.9624(7) 0.6960(10) 0.2658(5) 0.098(5) Uani 1 1 d . U . . .
N29_4 N 0.9618(5) 0.7340(8) 0.2362(4) 0.104(4) Uani 1 1 d . U . . .
C30_4 C 0.9966(7) 0.7133(11) 0.2238(5) 0.118(6) Uani 1 1 d . U . . .
H30_4 H 0.9969 0.7371 0.2028 0.142 Uiso 1 1 calc R U . . .
C31_4 C 1.0310(7) 0.6611(12) 0.2391(5) 0.122(6) Uani 1 1 d . U . . .
H31_4 H 1.0544 0.6496 0.2291 0.146 Uiso 1 1 calc R U . . .
C32_4 C 1.0310(7) 0.6280(10) 0.2673(5) 0.111(5) Uani 1 1 d . U . . .
H32_4 H 1.0554 0.5928 0.2782 0.134 Uiso 1 1 calc R U . . .
C33_4 C 0.9967(6) 0.6408(9) 0.2832(5) 0.095(4) Uani 1 1 d . U . . .
C34_4 C 0.9942(6) 0.6062(9) 0.3127(4) 0.102(5) Uani 1 1 d . U . . .
H34_4 H 1.0170 0.5695 0.3249 0.122 Uiso 1 1 calc R U . . .
C35_4 C 0.6920(8) 0.2813(12) 0.4692(5) 0.109(5) Uani 1 1 d . U . . .
C36_4 C 0.6541(7) 0.3263(11) 0.4523(5) 0.117(5) Uani 1 1 d . U . . .
H36_4 H 0.6592 0.3758 0.4429 0.141 Uiso 1 1 calc R U . . .
N37_4 N 0.6111(5) 0.3060(8) 0.4482(4) 0.112(4) Uani 1 1 d . U . . .
C38_4 C 0.6055(8) 0.2341(12) 0.4610(5) 0.111(5) Uani 1 1 d . U . . .
N39_4 N 0.5603(6) 0.2109(9) 0.4563(4) 0.118(4) Uani 1 1 d . U . . .
C40_4 C 0.5529(8) 0.1405(13) 0.4683(5) 0.130(6) Uani 1 1 d . U . . .
H40_4 H 0.5222 0.1227 0.4630 0.156 Uiso 1 1 calc R U . . .
C41_4 C 0.5872(8) 0.0915(13) 0.4880(6) 0.143(7) Uani 1 1 d . U . . .
H41_4 H 0.5802 0.0446 0.4984 0.172 Uiso 1 1 calc R U . . .
C42_4 C 0.6329(7) 0.1131(11) 0.4922(5) 0.128(6) Uani 1 1 d . U . . .
H42_4 H 0.6573 0.0789 0.5041 0.153 Uiso 1 1 calc R U . . .
C43_4 C 0.6415(7) 0.1833(11) 0.4790(5) 0.110(5) Uani 1 1 d . U . . .
C44_4 C 0.6856(7) 0.2133(11) 0.4824(5) 0.114(5) Uani 1 1 d . U . . .
H44_4 H 0.7115 0.1828 0.4948 0.136 Uiso 1 1 calc R U . . .
O10A_4 O 0.9386(4) 0.6958(7) 0.3824(3) 0.117(4) Uani 1 1 d . U . . .
O12A_4 O 0.9663(5) 0.4545(7) 0.3410(3) 0.128(4) Uani 1 1 d . U . . .
O19A_4 O 0.7605(5) 0.1971(8) 0.4494(4) 0.144(5) Uani 1 1 d . U . . .
O21A_4 O 0.7313(5) 0.4377(8) 0.4904(4) 0.138(5) Uani 1 1 d . U . . .
C1_5 C 0.6733(7) 0.7106(15) 0.3680(6) 0.163(9) Uani 0.559(17) 1 d D U P A 1
C2_5 C 0.6333(9) 0.6888(15) 0.3481(6) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C3_5 C 0.6157(9) 0.7096(15) 0.3156(5) 0.174(9) Uani 0.559(17) 1 d D U P A 1
C4_5 C 0.6492(8) 0.7555(15) 0.2989(6) 0.171(9) Uani 0.559(17) 1 d D U P A 1
C5_5 C 0.6905(7) 0.7692(19) 0.3178(5) 0.164(9) Uani 0.559(17) 1 d D U P A 1
C6_5 C 0.7067(7) 0.7566(16) 0.3511(6) 0.160(9) Uani 0.559(17) 1 d D U P A 1
C7_5 C 0.7530(7) 0.7355(16) 0.3711(6) 0.180(9) Uani 0.559(17) 1 d D U P A 1
C8_5 C 0.7521(7) 0.6800(14) 0.3988(6) 0.192(10) Uani 0.559(17) 1 d D U P A 1
C9_5 C 0.7041(7) 0.6646(14) 0.3963(6) 0.170(9) Uani 0.559(17) 1 d D U P A 1
C10_5 C 0.6918(8) 0.5970(13) 0.4037(7) 0.189(10) Uani 0.559(17) 1 d D U P A 1
C11_5 C 0.6481(8) 0.5633(12) 0.3829(6) 0.167(9) Uani 0.559(17) 1 d D U P A 1
C12_5 C 0.6169(8) 0.5992(13) 0.3579(5) 0.166(9) Uani 0.559(17) 1 d D U P A 1
C13_5 C 0.5908(9) 0.5615(12) 0.3311(5) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C14_5 C 0.5740(9) 0.5898(12) 0.2957(5) 0.193(10) Uani 0.559(17) 1 d D U P A 1
C15_5 C 0.5863(9) 0.6585(14) 0.2883(5) 0.197(10) Uani 0.559(17) 1 d D U P A 1
C16_5 C 0.5983(8) 0.6696(14) 0.2567(6) 0.197(10) Uani 0.559(17) 1 d D U P A 1
C17_5 C 0.6357(7) 0.7275(14) 0.2627(5) 0.175(9) Uani 0.559(17) 1 d D U P A 1
C18_5 C 0.6671(7) 0.7168(15) 0.2489(6) 0.183(9) Uani 0.559(17) 1 d D U P A 1
C19_5 C 0.7151(7) 0.7342(15) 0.2678(6) 0.180(9) Uani 0.559(17) 1 d D U P A 1
C20_5 C 0.7314(7) 0.7581(18) 0.2994(5) 0.167(9) Uani 0.559(17) 1 d D U P A 1
C21_5 C 0.7716(8) 0.7372(15) 0.3201(6) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C22_5 C 0.7842(8) 0.7262(16) 0.3570(6) 0.187(9) Uani 0.559(17) 1 d D U P A 1
C23_5 C 0.8188(9) 0.6626(14) 0.3676(6) 0.194(9) Uani 0.559(17) 1 d D U P A 1
C24_5 C 0.8179(9) 0.6151(13) 0.3917(6) 0.199(9) Uani 0.559(17) 1 d D U P A 1
C25_5 C 0.7824(8) 0.6253(13) 0.4083(7) 0.197(9) Uani 0.559(17) 1 d D U P A 1
C26_5 C 0.7681(8) 0.5459(13) 0.4160(8) 0.197(9) Uani 0.559(17) 1 d D U P A 1
C27_5 C 0.7266(7) 0.5328(13) 0.4135(7) 0.185(9) Uani 0.559(17) 1 d D U P A 1
C28_5 C 0.7055(8) 0.4567(13) 0.3995(7) 0.200(10) Uani 0.559(17) 1 d D U P A 1
C29_5 C 0.6573(8) 0.4700(13) 0.3808(6) 0.191(10) Uani 0.559(17) 1 d D U P A 1
C30_5 C 0.6330(8) 0.4328(13) 0.3536(6) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C31_5 C 0.5998(9) 0.4674(13) 0.3299(5) 0.174(9) Uani 0.559(17) 1 d D U P A 1
C32_5 C 0.5876(9) 0.4482(13) 0.2931(5) 0.184(9) Uani 0.559(17) 1 d D U P A 1
C33_5 C 0.5717(9) 0.5206(12) 0.2726(5) 0.197(9) Uani 0.559(17) 1 d D U P A 1
C34_5 C 0.5815(9) 0.5308(12) 0.2447(6) 0.192(9) Uani 0.559(17) 1 d D U P A 1
C35_5 C 0.5959(8) 0.6103(12) 0.2361(6) 0.188(9) Uani 0.559(17) 1 d D U P A 1
C36_5 C 0.6317(8) 0.5998(12) 0.2202(7) 0.185(9) Uani 0.559(17) 1 d D U P A 1
C37_5 C 0.6654(7) 0.6484(13) 0.2261(7) 0.181(9) Uani 0.559(17) 1 d D U P A 1
C38_5 C 0.7122(7) 0.6199(14) 0.2312(8) 0.192(10) Uani 0.559(17) 1 d D U P A 1
C39_5 C 0.7455(7) 0.6704(14) 0.2558(6) 0.170(9) Uani 0.559(17) 1 d D U P A 1
C40_5 C 0.7841(7) 0.6452(12) 0.2769(5) 0.158(9) Uani 0.559(17) 1 d D U P A 1
C41_5 C 0.8027(8) 0.6753(14) 0.3074(5) 0.171(9) Uani 0.559(17) 1 d D U P A 1
C42_5 C 0.8295(9) 0.6305(13) 0.3373(6) 0.187(9) Uani 0.559(17) 1 d D U P A 1
C43_5 C 0.8367(9) 0.5551(12) 0.3358(5) 0.188(10) Uani 0.559(17) 1 d D U P A 1
C44_5 C 0.8353(10) 0.5004(13) 0.3637(6) 0.193(10) Uani 0.559(17) 1 d D U P A 1
C45_5 C 0.8260(9) 0.5294(13) 0.3894(6) 0.202(10) Uani 0.559(17) 1 d D U P A 1
C46_5 C 0.7954(8) 0.4865(13) 0.4046(6) 0.190(9) Uani 0.559(17) 1 d D U P A 1
C47_5 C 0.7773(8) 0.4197(14) 0.3931(6) 0.190(9) Uani 0.559(17) 1 d D U P A 1
C48_5 C 0.7293(7) 0.4048(15) 0.3903(6) 0.185(9) Uani 0.559(17) 1 d D U P A 1
C49_5 C 0.7075(7) 0.3585(15) 0.3595(6) 0.195(10) Uani 0.559(17) 1 d D U P A 1
C50_5 C 0.6643(7) 0.3638(14) 0.3413(5) 0.180(9) Uani 0.559(17) 1 d D U P A 1
C51_5 C 0.6503(8) 0.3552(15) 0.3087(5) 0.170(9) Uani 0.559(17) 1 d D U P A 1
C52_5 C 0.6114(7) 0.3949(13) 0.2843(5) 0.171(9) Uani 0.559(17) 1 d D U P A 1
C53_5 C 0.6237(8) 0.4088(14) 0.2527(6) 0.165(9) Uani 0.559(17) 1 d D U P A 1
C54_5 C 0.6093(9) 0.4712(13) 0.2343(7) 0.175(9) Uani 0.559(17) 1 d D U P A 1
C55_5 C 0.6400(8) 0.5127(12) 0.2186(7) 0.179(9) Uani 0.559(17) 1 d D U P A 1
C56_5 C 0.6806(7) 0.4896(13) 0.2237(7) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C57_5 C 0.7196(7) 0.5471(12) 0.2295(7) 0.171(9) Uani 0.559(17) 1 d D U P A 1
C58_5 C 0.7606(8) 0.5104(13) 0.2523(6) 0.168(9) Uani 0.559(17) 1 d D U P A 1
C59_5 C 0.7932(9) 0.5468(12) 0.2754(6) 0.167(9) Uani 0.559(17) 1 d D U P A 1
C60_5 C 0.8174(9) 0.5127(13) 0.3036(5) 0.185(10) Uani 0.559(17) 1 d D U P A 1
C61_5 C 0.8035(9) 0.4253(13) 0.3127(5) 0.191(10) Uani 0.559(17) 1 d D U P A 1
C62_5 C 0.8151(8) 0.4220(13) 0.3502(5) 0.194(10) Uani 0.559(17) 1 d D U P A 1
C63_5 C 0.7883(8) 0.3839(15) 0.3632(6) 0.195(10) Uani 0.559(17) 1 d D U P A 1
C64_5 C 0.7466(8) 0.3447(15) 0.3420(5) 0.190(10) Uani 0.559(17) 1 d D U P A 1
C65_5 C 0.7325(7) 0.3425(16) 0.3080(5) 0.183(10) Uani 0.559(17) 1 d D U P A 1
C66_5 C 0.6893(7) 0.3439(17) 0.2904(6) 0.167(9) Uani 0.559(17) 1 d D U P A 1
C67_5 C 0.6698(7) 0.3788(15) 0.2567(6) 0.158(9) Uani 0.559(17) 1 d D U P A 1
C68_5 C 0.6969(7) 0.4172(13) 0.2437(6) 0.154(9) Uani 0.559(17) 1 d D U P A 1
C69_5 C 0.7453(8) 0.4243(13) 0.2614(6) 0.169(9) Uani 0.559(17) 1 d D U P A 1
C70_5 C 0.7673(8) 0.3915(16) 0.2912(5) 0.180(10) Uani 0.559(17) 1 d D U P A 1
C1_10 C 0.9203(11) 0.430(2) 0.5978(6) 0.270(12) Uani 1 1 d D U . . .
H1_10 H 0.9441 0.4645 0.6103 0.324 Uiso 1 1 calc R U . . .
C2_10 C 0.8758(13) 0.4574(15) 0.5860(7) 0.264(12) Uani 1 1 d D U . . .
H2_10 H 0.8690 0.5114 0.5895 0.316 Uiso 1 1 calc R U . . .
C3_10 C 0.8414(8) 0.406(2) 0.5689(7) 0.275(13) Uani 1 1 d D U . . .
H3_10 H 0.8105 0.4238 0.5612 0.330 Uiso 1 1 calc R U . . .
C4_10 C 0.8516(11) 0.328(2) 0.5628(6) 0.274(13) Uani 1 1 d D U . . .
H4_10 H 0.8277 0.2924 0.5511 0.329 Uiso 1 1 calc R U . . .
C5_10 C 0.8964(13) 0.3015(15) 0.5736(7) 0.275(12) Uani 1 1 d D U . . .
H5_10 H 0.9035 0.2486 0.5686 0.330 Uiso 1 1 calc R U . . .
C6_10 C 0.9302(9) 0.352(2) 0.5917(7) 0.271(13) Uani 1 1 d D U . . .
H6_10 H 0.9609 0.3336 0.6000 0.325 Uiso 1 1 calc R U . . .
O1_6 O 0.4533(6) 0.3451(9) 0.4019(4) 0.174(6) Uani 1 1 d D U . . .
O2_6 O 0.4167(7) 0.3421(12) 0.4417(5) 0.221(7) Uani 1 1 d D U . . .
C3_6 C 0.4214(10) 0.3634(15) 0.4139(8) 0.207(10) Uani 1 1 d D U . . .
C4_6 C 0.3825(10) 0.4187(19) 0.3909(7) 0.258(13) Uani 1 1 d D U . . .
H4A_6 H 0.3894 0.4321 0.3698 0.386 Uiso 1 1 calc R U . . .
H4B_6 H 0.3532 0.3907 0.3852 0.386 Uiso 1 1 calc R U . . .
H4C_6 H 0.3809 0.4679 0.4035 0.386 Uiso 1 1 calc R U . . .
O1_7 O 0.8638(5) 0.8881(9) 0.1847(3) 0.150(5) Uani 1 1 d D U . . .
O2_7 O 0.9136(6) 0.9798(9) 0.1817(4) 0.177(6) Uani 1 1 d D U . . .
C3_7 C 0.8716(10) 0.9604(17) 0.1769(6) 0.200(10) Uani 1 1 d D U . . .
C4_7 C 0.8313(10) 1.0192(18) 0.1634(10) 0.285(16) Uani 1 1 d D U . . .
H4A_7 H 0.8025 0.9919 0.1617 0.428 Uiso 1 1 calc R U . . .
H4B_7 H 0.8353 1.0646 0.1791 0.428 Uiso 1 1 calc R U . . .
H4C_7 H 0.8304 1.0385 0.1406 0.428 Uiso 1 1 calc R U . . .
F2_8 F 0.5335(9) 1.0053(15) 0.4149(7) 0.387(12) Uani 1 1 d D U . . .
B1_8 B 0.5199(11) 0.940(2) 0.4304(8) 0.370(13) Uani 1 1 d D U . . .
F3_8 F 0.5599(8) 0.9013(14) 0.4508(7) 0.352(11) Uani 1 1 d D U . . .
F4_8 F 0.4968(9) 0.8938(15) 0.4018(7) 0.388(12) Uani 1 1 d D U . . .
F5_8 F 0.4923(9) 0.9666(15) 0.4496(7) 0.370(11) Uani 1 1 d D U . . .
F2_9 F 0.8195(14) 0.501(2) 0.0507(8) 0.55(2) Uani 1 1 d D U . . .
B1_9 B 0.7952(13) 0.434(2) 0.0543(9) 0.563(19) Uani 1 1 d D U . . .
F3_9 F 0.8026(15) 0.371(2) 0.0350(8) 0.55(2) Uani 1 1 d D U . . .
F4_9 F 0.8069(16) 0.405(2) 0.0877(8) 0.58(2) Uani 1 1 d D U . . .
F5_9 F 0.7494(12) 0.455(3) 0.0419(11) 0.59(2) Uani 1 1 d D U . . .
C1_11 C 0.9393(13) 0.7989(18) 0.4557(10) 0.299(14) Uani 1 1 d D U . . .
H1_11 H 0.9608 0.7897 0.4438 0.359 Uiso 1 1 calc R U . . .
C2_11 C 0.8934(15) 0.7879(17) 0.4394(6) 0.299(14) Uani 1 1 d D U . . .
H2_11 H 0.8831 0.7720 0.4160 0.359 Uiso 1 1 calc R U . . .
C3_11 C 0.8623(10) 0.800(2) 0.4566(11) 0.340(16) Uani 1 1 d D U . . .
H3_11 H 0.8306 0.7915 0.4452 0.408 Uiso 1 1 calc R U . . .
C4_11 C 0.8768(14) 0.824(2) 0.4903(11) 0.374(16) Uani 1 1 d D U . . .
H4_11 H 0.8552 0.8319 0.5022 0.449 Uiso 1 1 calc R U . . .
C5_11 C 0.9230(17) 0.835(2) 0.5068(7) 0.379(17) Uani 1 1 d D U . . .
H5_11 H 0.9333 0.8519 0.5301 0.455 Uiso 1 1 calc R U . . .
C6_11 C 0.9538(10) 0.823(2) 0.4892(11) 0.352(16) Uani 1 1 d D U . . .
H6_11 H 0.9855 0.8313 0.5004 0.422 Uiso 1 1 calc R U . . .
C1_12 C 0.6615(8) 0.6418(16) 0.3824(8) 0.175(11) Uani 0.441(17) 1 d D U P A 2
C2_12 C 0.6232(10) 0.6266(15) 0.3585(7) 0.178(11) Uani 0.441(17) 1 d D U P A 2
C3_12 C 0.6073(10) 0.6701(17) 0.3312(6) 0.188(11) Uani 0.441(17) 1 d D U P A 2
C4_12 C 0.6410(9) 0.7391(17) 0.3260(6) 0.175(11) Uani 0.441(17) 1 d D U P A 2
C5_12 C 0.6817(8) 0.748(2) 0.3485(7) 0.181(11) Uani 0.441(17) 1 d D U P A 2
C6_12 C 0.6947(8) 0.7120(17) 0.3782(7) 0.182(11) Uani 0.441(17) 1 d D U P A 2
C7_12 C 0.7416(8) 0.6855(16) 0.3963(8) 0.178(11) Uani 0.441(17) 1 d D U P A 2
C8_12 C 0.7395(8) 0.6072(14) 0.4120(7) 0.170(10) Uani 0.441(17) 1 d D U P A 2
C9_12 C 0.6913(8) 0.5817(14) 0.4039(8) 0.182(11) Uani 0.441(17) 1 d D U P A 2
C10_12 C 0.6813(8) 0.5086(15) 0.3983(7) 0.168(10) Uani 0.441(17) 1 d D U P A 2
C11_12 C 0.6397(8) 0.4834(15) 0.3717(7) 0.171(11) Uani 0.441(17) 1 d D U P A 2
C12_12 C 0.6088(9) 0.5303(14) 0.3521(6) 0.176(11) Uani 0.441(17) 1 d D U P A 2
C13_12 C 0.5864(10) 0.5119(15) 0.3205(6) 0.185(11) Uani 0.441(17) 1 d D U P A 2
C14_12 C 0.5698(10) 0.5683(14) 0.2921(6) 0.202(11) Uani 0.441(17) 1 d D U P A 2
C15_12 C 0.5800(10) 0.6422(15) 0.2973(6) 0.204(11) Uani 0.441(17) 1 d D U P A 2
C16_12 C 0.5939(9) 0.6899(16) 0.2718(6) 0.202(11) Uani 0.441(17) 1 d D U P A 2
C17_12 C 0.6303(8) 0.7469(16) 0.2890(6) 0.197(11) Uani 0.441(17) 1 d D U P A 2
C18_12 C 0.6643(8) 0.7597(18) 0.2777(7) 0.187(11) Uani 0.441(17) 1 d D U P A 2
C19_12 C 0.7108(8) 0.770(2) 0.2998(6) 0.178(11) Uani 0.441(17) 1 d D U P A 2
C20_12 C 0.7249(8) 0.767(2) 0.3334(6) 0.177(11) Uani 0.441(17) 1 d D U P A 2
C21_12 C 0.7648(9) 0.7411(17) 0.3515(7) 0.175(11) Uani 0.441(17) 1 d D U P A 2
C22_12 C 0.7747(9) 0.6988(17) 0.3843(7) 0.168(10) Uani 0.441(17) 1 d D U P A 2
C23_12 C 0.8104(10) 0.6385(15) 0.3867(6) 0.171(10) Uani 0.441(17) 1 d D U P A 2
C24_12 C 0.8091(9) 0.5708(13) 0.4011(7) 0.159(10) Uani 0.441(17) 1 d D U P A 2
C25_12 C 0.7707(8) 0.5550(14) 0.4140(7) 0.167(10) Uani 0.441(17) 1 d D U P A 2
C26_12 C 0.7594(8) 0.4695(15) 0.4083(8) 0.162(10) Uani 0.441(17) 1 d D U P A 2
C27_12 C 0.7177(8) 0.4495(15) 0.4003(7) 0.169(11) Uani 0.441(17) 1 d D U P A 2
C28_12 C 0.7000(8) 0.3851(15) 0.3754(6) 0.157(10) Uani 0.441(17) 1 d D U P A 2
C29_12 C 0.6523(8) 0.4016(15) 0.3569(6) 0.163(11) Uani 0.441(17) 1 d D U P A 2
C30_12 C 0.6321(8) 0.3860(16) 0.3241(6) 0.165(10) Uani 0.441(17) 1 d D U P A 2
C31_12 C 0.5994(11) 0.4306(16) 0.3050(6) 0.184(11) Uani 0.441(17) 1 d D U P A 2
C32_12 C 0.5895(9) 0.4461(15) 0.2683(6) 0.182(11) Uani 0.441(17) 1 d D U P A 2
C33_12 C 0.5714(10) 0.5278(14) 0.2606(6) 0.202(11) Uani 0.441(17) 1 d D U P A 2
C34_12 C 0.5835(10) 0.5690(15) 0.2386(7) 0.206(11) Uani 0.441(17) 1 d D U P A 2
C35_12 C 0.5954(9) 0.6538(15) 0.2445(7) 0.210(11) Uani 0.441(17) 1 d D U P A 2
C36_12 C 0.6334(9) 0.6695(15) 0.2312(7) 0.201(11) Uani 0.441(17) 1 d D U P A 2
C37_12 C 0.6654(8) 0.7170(18) 0.2465(7) 0.194(11) Uani 0.441(17) 1 d D U P A 2
C38_12 C 0.7132(8) 0.6997(18) 0.2488(7) 0.179(11) Uani 0.441(17) 1 d D U P A 2
C39_12 C 0.7440(8) 0.7305(18) 0.2810(7) 0.170(11) Uani 0.441(17) 1 d D U P A 2
C40_12 C 0.7829(9) 0.6988(16) 0.2992(6) 0.173(11) Uani 0.441(17) 1 d D U P A 2
C41_12 C 0.7981(9) 0.7014(16) 0.3326(6) 0.166(10) Uani 0.441(17) 1 d D U P A 2
C42_12 C 0.8244(9) 0.6395(14) 0.3555(6) 0.172(10) Uani 0.441(17) 1 d D U P A 2
C43_12 C 0.8350(10) 0.5748(13) 0.3432(6) 0.169(10) Uani 0.441(17) 1 d D U P A 2
C44_12 C 0.8332(11) 0.4970(14) 0.3596(6) 0.165(10) Uani 0.441(17) 1 d D U P A 2
C45_12 C 0.8209(9) 0.4954(14) 0.3865(6) 0.163(10) Uani 0.441(17) 1 d D U P A 2
C46_12 C 0.7899(8) 0.4337(14) 0.3911(6) 0.159(10) Uani 0.441(17) 1 d D U P A 2
C47_12 C 0.7749(8) 0.3782(16) 0.3686(6) 0.163(10) Uani 0.441(17) 1 d D U P A 2
C48_12 C 0.7272(8) 0.3527(18) 0.3608(6) 0.161(10) Uani 0.441(17) 1 d D U P A 2
C49_12 C 0.7088(8) 0.3335(16) 0.3244(6) 0.161(10) Uani 0.441(17) 1 d D U P A 2
C50_12 C 0.6668(8) 0.3441(16) 0.3051(6) 0.170(11) Uani 0.441(17) 1 d D U P A 2
C51_12 C 0.6552(8) 0.3646(17) 0.2724(6) 0.164(10) Uani 0.441(17) 1 d D U P A 2
C52_12 C 0.6164(9) 0.4137(16) 0.2538(7) 0.178(11) Uani 0.441(17) 1 d D U P A 2
C53_12 C 0.6300(9) 0.4616(16) 0.2282(8) 0.187(11) Uani 0.441(17) 1 d D U P A 2
C54_12 C 0.6145(10) 0.5325(14) 0.2223(9) 0.198(11) Uani 0.441(17) 1 d D U P A 2
C55_12 C 0.6454(9) 0.5953(15) 0.2168(8) 0.196(11) Uani 0.441(17) 1 d D U P A 2
C56_12 C 0.6867(8) 0.5790(15) 0.2203(8) 0.190(11) Uani 0.441(17) 1 d D U P A 2
C57_12 C 0.7238(9) 0.6361(15) 0.2363(8) 0.199(11) Uani 0.441(17) 1 d D U P A 2
C58_12 C 0.7652(9) 0.5931(15) 0.2545(7) 0.185(11) Uani 0.441(17) 1 d D U P A 2
C59_12 C 0.7967(10) 0.6149(15) 0.2829(6) 0.171(11) Uani 0.441(17) 1 d D U P A 2
C60_12 C 0.8198(9) 0.5638(14) 0.3060(6) 0.158(10) Uani 0.441(17) 1 d D U P A 2
C61_12 C 0.8077(9) 0.4703(14) 0.2997(6) 0.166(10) Uani 0.441(17) 1 d D U P A 2
C62_12 C 0.8167(9) 0.4336(14) 0.3335(6) 0.167(10) Uani 0.441(17) 1 d D U P A 2
C63_12 C 0.7896(8) 0.3780(15) 0.3375(6) 0.160(10) Uani 0.441(17) 1 d D U P A 2
C64_12 C 0.7504(8) 0.3505(16) 0.3090(6) 0.161(10) Uani 0.441(17) 1 d D U P A 2
C65_12 C 0.7388(8) 0.3786(17) 0.2780(6) 0.174(11) Uani 0.441(17) 1 d D U P A 2
C66_12 C 0.6964(8) 0.384(2) 0.2580(8) 0.183(11) Uani 0.441(17) 1 d D U P A 2
C67_12 C 0.6778(8) 0.4428(17) 0.2308(8) 0.183(11) Uani 0.441(17) 1 d D U P A 2
C68_12 C 0.7047(8) 0.4973(15) 0.2277(8) 0.196(11) Uani 0.441(17) 1 d D U P A 2
C69_12 C 0.7526(9) 0.5008(15) 0.2487(7) 0.183(11) Uani 0.441(17) 1 d D U P A 2
C70_12 C 0.7736(9) 0.4509(16) 0.2727(7) 0.177(11) Uani 0.441(17) 1 d D U P A 2


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_1 O1_6 1.997(17) . ?
Pd1_1 N43_3 2.019(12) . ?
Pd1_1 N43_2 2.033(11) . ?
Pd1_1 N39_4 2.039(17) . ?
Pd2_1 O1_7 1.968(14) . ?
Pd2_1 N29_2 2.038(10) . ?
Pd2_1 N29_3 2.045(11) . ?
Pd2_1 N29_4 2.061(14) . ?
C1_2 C2_2 1.550(9) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C15_2 1.526(10) . ?
C2_2 C16_2 1.529(10) . ?
C2_2 C3_2 1.540(14) . ?
C3_2 C4_2 1.548(17) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C5_2 1.522(14) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C24_2 1.532(10) . ?
C5_2 C7_2 1.536(10) . ?
C5_2 C6_2 1.541(9) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.387(10) . ?
C7_2 C15_2 1.392(11) . ?
C8_2 C9_2 1.400(11) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C13_2 1.396(12) . ?
C9_2 C10_2 1.475(10) . ?
C10_2 O10A_2 1.206(11) . ?
C10_2 N11_2 1.409(15) . ?
N11_2 C12_2 1.406(15) . ?
N11_2 C25_2 1.446(10) . ?
C12_2 O12A_2 1.221(12) . ?
C12_2 C13_2 1.467(10) . ?
C13_2 C14_2 1.397(11) . ?
C14_2 C15_2 1.387(10) . ?
C14_2 H14_2 0.9500 . ?
C16_2 C17_2 1.385(10) . ?
C16_2 C24_2 1.392(11) . ?
C17_2 C18_2 1.386(11) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.390(12) . ?
C18_2 C19_2 1.479(10) . ?
C19_2 O19A_2 1.201(12) . ?
C19_2 N20_2 1.410(15) . ?
N20_2 C21_2 1.404(15) . ?
N20_2 C39_2 1.433(10) . ?
C21_2 O21A_2 1.215(12) . ?
C21_2 C22_2 1.483(10) . ?
C22_2 C23_2 1.389(11) . ?
C23_2 C24_2 1.386(10) . ?
C23_2 H23_2 0.9500 . ?
C25_2 C38_2 1.370(13) . ?
C25_2 C26_2 1.383(12) . ?
C26_2 C27_2 1.359(10) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.413(9) . ?
C27_2 H27_2 0.9500 . ?
C28_2 N29_2 1.349(8) . ?
C28_2 C37_2 1.412(9) . ?
N29_2 C30_2 1.356(8) . ?
C30_2 C31_2 1.411(9) . ?
C30_2 C35_2 1.424(9) . ?
C31_2 C32_2 1.365(11) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.374(12) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.351(12) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.420(11) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.376(10) . ?
C36_2 C37_2 1.392(10) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.404(11) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C52_2 1.372(13) . ?
C39_2 C40_2 1.393(12) . ?
C40_2 C41_2 1.357(10) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.417(9) . ?
C41_2 H41_2 0.9500 . ?
C42_2 N43_2 1.356(8) . ?
C42_2 C51_2 1.415(9) . ?
N43_2 C44_2 1.348(8) . ?
C44_2 C45_2 1.418(9) . ?
C44_2 C49_2 1.418(9) . ?
C45_2 C46_2 1.358(12) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.371(12) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.368(12) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.418(10) . ?
C48_2 H48_2 0.9500 . ?
C49_2 C50_2 1.394(10) . ?
C50_2 C51_2 1.386(10) . ?
C50_2 H50_2 0.9500 . ?
C51_2 C52_2 1.412(11) . ?
C52_2 H52_2 0.9500 . ?
C1_3 C2_3 1.548(9) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C16_3 1.526(10) . ?
C2_3 C15_3 1.526(10) . ?
C2_3 C3_3 1.550(14) . ?
C3_3 C4_3 1.539(18) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 C5_3 1.512(14) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
C5_3 C24_3 1.528(10) . ?
C5_3 C7_3 1.537(10) . ?
C5_3 C6_3 1.544(9) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 C8_3 1.376(10) . ?
C7_3 C15_3 1.396(11) . ?
C8_3 C9_3 1.389(11) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C13_3 1.386(12) . ?
C9_3 C10_3 1.480(10) . ?
C10_3 O10A_3 1.201(11) . ?
C10_3 N11_3 1.406(15) . ?
N11_3 C12_3 1.405(14) . ?
N11_3 C25_3 1.432(10) . ?
C12_3 O12A_3 1.220(11) . ?
C12_3 C13_3 1.478(10) . ?
C13_3 C14_3 1.400(11) . ?
C14_3 C15_3 1.393(10) . ?
C14_3 H14_3 0.9500 . ?
C16_3 C24_3 1.388(12) . ?
C16_3 C17_3 1.399(10) . ?
C17_3 C18_3 1.396(11) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C22_3 1.403(13) . ?
C18_3 C19_3 1.474(10) . ?
C19_3 O19A_3 1.208(12) . ?
C19_3 N20_3 1.397(15) . ?
N20_3 C21_3 1.405(15) . ?
N20_3 C39_3 1.437(10) . ?
C21_3 O21A_3 1.219(12) . ?
C21_3 C22_3 1.479(10) . ?
C22_3 C23_3 1.387(11) . ?
C23_3 C24_3 1.386(10) . ?
C23_3 H23_3 0.9500 . ?
C25_3 C38_3 1.370(13) . ?
C25_3 C26_3 1.392(12) . ?
C26_3 C27_3 1.353(10) . ?
C26_3 H26_3 0.9500 . ?
C27_3 C28_3 1.421(9) . ?
C27_3 H27_3 0.9500 . ?
C28_3 N29_3 1.355(8) . ?
C28_3 C37_3 1.421(9) . ?
N29_3 C30_3 1.356(8) . ?
C30_3 C35_3 1.419(9) . ?
C30_3 C31_3 1.424(9) . ?
C31_3 C32_3 1.367(11) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.376(12) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.366(12) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.421(11) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.393(10) . ?
C36_3 C37_3 1.388(10) . ?
C36_3 H36_3 0.9500 . ?
C37_3 C38_3 1.410(11) . ?
C38_3 H38_3 0.9500 . ?
C39_3 C52_3 1.363(13) . ?
C39_3 C40_3 1.389(12) . ?
C40_3 C41_3 1.358(10) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.421(9) . ?
C41_3 H41_3 0.9500 . ?
C42_3 N43_3 1.347(8) . ?
C42_3 C51_3 1.414(9) . ?
N43_3 C44_3 1.365(8) . ?
C44_3 C45_3 1.412(9) . ?
C44_3 C49_3 1.417(9) . ?
C45_3 C46_3 1.362(12) . ?
C45_3 H45_3 0.9500 . ?
C46_3 C47_3 1.381(12) . ?
C46_3 H46_3 0.9500 . ?
C47_3 C48_3 1.354(12) . ?
C47_3 H47_3 0.9500 . ?
C48_3 C49_3 1.411(11) . ?
C48_3 H48_3 0.9500 . ?
C49_3 C50_3 1.390(10) . ?
C50_3 C51_3 1.397(10) . ?
C50_3 H50_3 0.9500 . ?
C51_3 C52_3 1.407(11) . ?
C52_3 H52_3 0.9500 . ?
C1_4 C2_4 1.52(3) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C15_4 1.47(2) . ?
C2_4 C16_4 1.50(3) . ?
C2_4 C3_4 1.57(3) . ?
C3_4 C4_4 1.53(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 C5_4 1.53(2) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
C5_4 C7_4 1.53(2) . ?
C5_4 C6_4 1.54(2) . ?
C5_4 C24_4 1.54(2) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.37(2) . ?
C7_4 C15_4 1.42(2) . ?
C8_4 C9_4 1.35(2) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C13_4 1.38(2) . ?
C9_4 C10_4 1.45(2) . ?
C10_4 O10A_4 1.211(18) . ?
C10_4 N11_4 1.36(2) . ?
N11_4 C25_4 1.42(2) . ?
N11_4 C12_4 1.50(2) . ?
C12_4 O12A_4 1.158(19) . ?
C12_4 C13_4 1.53(3) . ?
C13_4 C14_4 1.38(2) . ?
C14_4 C15_4 1.39(2) . ?
C14_4 H14_4 0.9500 . ?
C16_4 C17_4 1.39(2) . ?
C16_4 C24_4 1.44(3) . ?
C17_4 C18_4 1.38(2) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C22_4 1.40(2) . ?
C18_4 C19_4 1.55(3) . ?
C19_4 O19A_4 1.18(2) . ?
C19_4 N20_4 1.37(2) . ?
N20_4 C35_4 1.40(2) . ?
N20_4 C21_4 1.45(2) . ?
C21_4 O21A_4 1.16(2) . ?
C21_4 C22_4 1.47(3) . ?
C22_4 C23_4 1.39(2) . ?
C23_4 C24_4 1.35(2) . ?
C23_4 H23_4 0.9500 . ?
C25_4 C34_4 1.38(2) . ?
C25_4 C26_4 1.39(2) . ?
C26_4 N27_4 1.324(19) . ?
C26_4 H26_4 0.9500 . ?
N27_4 C28_4 1.37(2) . ?
C28_4 N29_4 1.37(2) . ?
C28_4 C33_4 1.42(2) . ?
N29_4 C30_4 1.37(2) . ?
C30_4 C31_4 1.36(2) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.29(2) . ?
C31_4 H31_4 0.9500 . ?
C32_4 C33_4 1.42(2) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.37(2) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C44_4 1.30(2) . ?
C35_4 C36_4 1.38(2) . ?
C36_4 N37_4 1.32(2) . ?
C36_4 H36_4 0.9500 . ?
N37_4 C38_4 1.34(2) . ?
C38_4 N39_4 1.40(2) . ?
C38_4 C43_4 1.41(3) . ?
N39_4 C40_4 1.32(2) . ?
C40_4 C41_4 1.38(3) . ?
C40_4 H40_4 0.9500 . ?
C41_4 C42_4 1.41(2) . ?
C41_4 H41_4 0.9500 . ?
C42_4 C43_4 1.35(2) . ?
C42_4 H42_4 0.9500 . ?
C43_4 C44_4 1.41(2) . ?
C44_4 H44_4 0.9500 . ?
C1_5 C2_5 1.299(16) . ?
C1_5 C9_5 1.468(15) . ?
C1_5 C6_5 1.605(18) . ?
C2_5 C3_5 1.320(16) . ?
C2_5 C12_5 1.672(19) . ?
C3_5 C15_5 1.473(15) . ?
C3_5 C4_5 1.601(18) . ?
C4_5 C5_5 1.285(16) . ?
C4_5 C17_5 1.490(15) . ?
C5_5 C6_5 1.316(16) . ?
C5_5 C20_5 1.67(2) . ?
C6_5 C7_5 1.448(15) . ?
C7_5 C22_5 1.275(16) . ?
C7_5 C8_5 1.473(15) . ?
C8_5 C25_5 1.277(16) . ?
C8_5 C9_5 1.472(15) . ?
C9_5 C10_5 1.259(16) . ?
C10_5 C11_5 1.462(15) . ?
C10_5 C27_5 1.480(15) . ?
C11_5 C12_5 1.312(16) . ?
C11_5 C29_5 1.596(18) . ?
C12_5 C13_5 1.304(16) . ?
C13_5 C14_5 1.459(15) . ?
C13_5 C31_5 1.604(18) . ?
C14_5 C15_5 1.276(16) . ?
C14_5 C33_5 1.484(15) . ?
C15_5 C16_5 1.469(15) . ?
C16_5 C35_5 1.291(16) . ?
C16_5 C17_5 1.466(15) . ?
C17_5 C18_5 1.273(16) . ?
C18_5 C19_5 1.467(15) . ?
C18_5 C37_5 1.471(15) . ?
C19_5 C20_5 1.301(16) . ?
C19_5 C39_5 1.594(18) . ?
C20_5 C21_5 1.311(16) . ?
C21_5 C22_5 1.455(15) . ?
C21_5 C41_5 1.603(18) . ?
C22_5 C23_5 1.471(15) . ?
C23_5 C24_5 1.278(16) . ?
C23_5 C42_5 1.484(15) . ?
C24_5 C45_5 1.465(15) . ?
C24_5 C25_5 1.467(15) . ?
C25_5 C26_5 1.465(15) . ?
C26_5 C27_5 1.270(16) . ?
C26_5 C46_5 1.467(15) . ?
C27_5 C28_5 1.463(15) . ?
C28_5 C48_5 1.269(16) . ?
C28_5 C29_5 1.457(15) . ?
C29_5 C30_5 1.293(16) . ?
C30_5 C31_5 1.306(16) . ?
C30_5 C50_5 1.679(19) . ?
C31_5 C32_5 1.474(15) . ?
C32_5 C52_5 1.276(16) . ?
C32_5 C33_5 1.469(15) . ?
C33_5 C34_5 1.286(16) . ?
C34_5 C54_5 1.461(15) . ?
C34_5 C35_5 1.477(15) . ?
C35_5 C36_5 1.456(15) . ?
C36_5 C37_5 1.281(16) . ?
C36_5 C55_5 1.486(15) . ?
C37_5 C38_5 1.467(15) . ?
C38_5 C57_5 1.246(16) . ?
C38_5 C39_5 1.464(15) . ?
C39_5 C40_5 1.302(16) . ?
C40_5 C41_5 1.303(16) . ?
C40_5 C59_5 1.676(19) . ?
C41_5 C42_5 1.454(15) . ?
C42_5 C43_5 1.285(16) . ?
C43_5 C60_5 1.453(15) . ?
C43_5 C44_5 1.477(15) . ?
C44_5 C45_5 1.270(16) . ?
C44_5 C62_5 1.483(15) . ?
C45_5 C46_5 1.470(15) . ?
C46_5 C47_5 1.272(16) . ?
C47_5 C48_5 1.464(15) . ?
C47_5 C63_5 1.495(15) . ?
C48_5 C49_5 1.456(15) . ?
C49_5 C50_5 1.307(16) . ?
C49_5 C64_5 1.599(18) . ?
C50_5 C51_5 1.280(16) . ?
C51_5 C52_5 1.458(15) . ?
C51_5 C66_5 1.613(18) . ?
C52_5 C53_5 1.478(15) . ?
C53_5 C54_5 1.284(16) . ?
C53_5 C67_5 1.463(15) . ?
C54_5 C55_5 1.474(15) . ?
C55_5 C56_5 1.259(16) . ?
C56_5 C68_5 1.461(15) . ?
C56_5 C57_5 1.499(15) . ?
C57_5 C58_5 1.451(15) . ?
C58_5 C59_5 1.295(16) . ?
C58_5 C69_5 1.595(18) . ?
C59_5 C60_5 1.300(16) . ?
C60_5 C61_5 1.600(18) . ?
C61_5 C70_5 1.311(16) . ?
C61_5 C62_5 1.471(15) . ?
C62_5 C63_5 1.283(16) . ?
C63_5 C64_5 1.463(15) . ?
C64_5 C65_5 1.326(16) . ?
C65_5 C66_5 1.300(16) . ?
C65_5 C70_5 1.66(2) . ?
C66_5 C67_5 1.446(15) . ?
C67_5 C68_5 1.293(16) . ?
C68_5 C69_5 1.445(15) . ?
C69_5 C70_5 1.319(16) . ?
C1_10 C6_10 1.377(15) . ?
C1_10 C2_10 1.381(15) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.376(15) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.382(15) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.381(15) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.368(15) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
O1_6 C3_6 1.26(2) . ?
O2_6 C3_6 1.25(2) . ?
C3_6 C4_6 1.57(3) . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
O1_7 C3_7 1.29(2) . ?
O2_7 C3_7 1.29(2) . ?
C3_7 C4_7 1.54(3) . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
F2_8 B1_8 1.39(2) . ?
B1_8 F5_8 1.40(2) . ?
B1_8 F4_8 1.41(2) . ?
B1_8 F3_8 1.41(2) . ?
F2_9 B1_9 1.38(2) . ?
B1_9 F3_9 1.38(2) . ?
B1_9 F4_9 1.39(2) . ?
B1_9 F5_9 1.39(2) . ?
C1_11 C6_11 1.367(15) . ?
C1_11 C2_11 1.373(15) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.369(15) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.372(15) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.384(15) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.376(15) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.302(16) . ?
C1_12 C9_12 1.459(15) . ?
C1_12 C6_12 1.601(18) . ?
C2_12 C3_12 1.296(16) . ?
C2_12 C12_12 1.67(2) . ?
C3_12 C15_12 1.459(15) . ?
C3_12 C4_12 1.610(18) . ?
C4_12 C5_12 1.311(16) . ?
C4_12 C17_12 1.455(15) . ?
C5_12 C6_12 1.303(16) . ?
C5_12 C20_12 1.67(2) . ?
C6_12 C7_12 1.469(15) . ?
C7_12 C22_12 1.283(16) . ?
C7_12 C8_12 1.472(15) . ?
C8_12 C25_12 1.281(16) . ?
C8_12 C9_12 1.475(15) . ?
C9_12 C10_12 1.265(16) . ?
C10_12 C11_12 1.462(15) . ?
C10_12 C27_12 1.476(15) . ?
C11_12 C12_12 1.300(16) . ?
C11_12 C29_12 1.592(18) . ?
C12_12 C13_12 1.302(16) . ?
C13_12 C14_12 1.462(15) . ?
C13_12 C31_12 1.604(18) . ?
C14_12 C15_12 1.277(16) . ?
C14_12 C33_12 1.476(15) . ?
C15_12 C16_12 1.481(15) . ?
C16_12 C35_12 1.287(16) . ?
C16_12 C17_12 1.472(15) . ?
C17_12 C18_12 1.289(16) . ?
C18_12 C19_12 1.444(15) . ?
C18_12 C37_12 1.475(15) . ?
C19_12 C20_12 1.315(16) . ?
C19_12 C39_12 1.602(18) . ?
C20_12 C21_12 1.291(16) . ?
C21_12 C22_12 1.468(15) . ?
C21_12 C41_12 1.607(18) . ?
C22_12 C23_12 1.471(15) . ?
C23_12 C24_12 1.282(16) . ?
C23_12 C42_12 1.478(15) . ?
C24_12 C25_12 1.461(15) . ?
C24_12 C45_12 1.489(15) . ?
C25_12 C26_12 1.474(15) . ?
C26_12 C27_12 1.267(16) . ?
C26_12 C46_12 1.466(15) . ?
C27_12 C28_12 1.468(15) . ?
C28_12 C48_12 1.291(16) . ?
C28_12 C29_12 1.453(15) . ?
C29_12 C30_12 1.321(16) . ?
C30_12 C31_12 1.301(16) . ?
C30_12 C50_12 1.663(19) . ?
C31_12 C32_12 1.464(15) . ?
C32_12 C52_12 1.280(16) . ?
C32_12 C33_12 1.474(15) . ?
C33_12 C34_12 1.279(16) . ?
C34_12 C54_12 1.460(15) . ?
C34_12 C35_12 1.467(15) . ?
C35_12 C36_12 1.462(15) . ?
C36_12 C37_12 1.269(17) . ?
C36_12 C55_12 1.471(15) . ?
C37_12 C38_12 1.472(15) . ?
C38_12 C57_12 1.267(17) . ?
C38_12 C39_12 1.461(15) . ?
C39_12 C40_12 1.308(16) . ?
C40_12 C41_12 1.305(16) . ?
C40_12 C59_12 1.67(2) . ?
C41_12 C42_12 1.463(15) . ?
C42_12 C43_12 1.278(16) . ?
C43_12 C60_12 1.461(15) . ?
C43_12 C44_12 1.474(15) . ?
C44_12 C45_12 1.276(16) . ?
C44_12 C62_12 1.482(15) . ?
C45_12 C46_12 1.458(15) . ?
C46_12 C47_12 1.288(16) . ?
C47_12 C48_12 1.464(15) . ?
C47_12 C63_12 1.484(15) . ?
C48_12 C49_12 1.459(15) . ?
C49_12 C50_12 1.301(16) . ?
C49_12 C64_12 1.621(18) . ?
C50_12 C51_12 1.321(16) . ?
C51_12 C52_12 1.455(15) . ?
C51_12 C66_12 1.590(18) . ?
C52_12 C53_12 1.481(16) . ?
C53_12 C54_12 1.273(16) . ?
C53_12 C67_12 1.473(15) . ?
C54_12 C55_12 1.480(15) . ?
C55_12 C56_12 1.265(16) . ?
C56_12 C68_12 1.471(15) . ?
C56_12 C57_12 1.476(15) . ?
C57_12 C58_12 1.450(15) . ?
C58_12 C59_12 1.314(16) . ?
C58_12 C69_12 1.592(18) . ?
C59_12 C60_12 1.310(16) . ?
C60_12 C61_12 1.610(18) . ?
C61_12 C70_12 1.308(16) . ?
C61_12 C62_12 1.461(15) . ?
C62_12 C63_12 1.293(16) . ?
C63_12 C64_12 1.467(15) . ?
C64_12 C65_12 1.294(16) . ?
C65_12 C66_12 1.312(16) . ?
C65_12 C70_12 1.67(2) . ?
C66_12 C67_12 1.464(15) . ?
C67_12 C68_12 1.263(16) . ?
C68_12 C69_12 1.458(15) . ?
C69_12 C70_12 1.301(16) . ?

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
O1_6 Pd1_1 N43_3 88.0(6) . . ?
O1_6 Pd1_1 N43_2 90.9(6) . . ?
N43_3 Pd1_1 N43_2 178.8(5) . . ?
O1_6 Pd1_1 N39_4 176.2(6) . . ?
N43_3 Pd1_1 N39_4 88.5(6) . . ?
N43_2 Pd1_1 N39_4 92.5(5) . . ?
O1_7 Pd2_1 N29_2 89.6(5) . . ?
O1_7 Pd2_1 N29_3 87.4(5) . . ?
N29_2 Pd2_1 N29_3 176.7(5) . . ?
O1_7 Pd2_1 N29_4 177.8(6) . . ?
N29_2 Pd2_1 N29_4 92.3(5) . . ?
N29_3 Pd2_1 N29_4 90.8(5) . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C15_2 C2_2 C16_2 101.8(12) . . ?
C15_2 C2_2 C3_2 107.0(14) . . ?
C16_2 C2_2 C3_2 107.9(14) . . ?
C15_2 C2_2 C1_2 110.5(13) . . ?
C16_2 C2_2 C1_2 109.4(14) . . ?
C3_2 C2_2 C1_2 118.8(17) . . ?
C2_2 C3_2 C4_2 110.7(15) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C4_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3AB_2 109.5 . . ?
C4_2 C3_2 H3AB_2 109.5 . . ?
H3A_2 C3_2 H3AB_2 108.1 . . ?
C5_2 C4_2 C3_2 111.8(15) . . ?
C5_2 C4_2 H4A_2 109.3 . . ?
C3_2 C4_2 H4A_2 109.3 . . ?
C5_2 C4_2 H4AB_2 109.3 . . ?
C3_2 C4_2 H4AB_2 109.3 . . ?
H4A_2 C4_2 H4AB_2 107.9 . . ?
C4_2 C5_2 C24_2 103.3(13) . . ?
C4_2 C5_2 C7_2 107.4(14) . . ?
C24_2 C5_2 C7_2 103.8(12) . . ?
C4_2 C5_2 C6_2 118.2(16) . . ?
C24_2 C5_2 C6_2 111.4(14) . . ?
C7_2 C5_2 C6_2 111.4(13) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C8_2 C7_2 C15_2 120.4(11) . . ?
C8_2 C7_2 C5_2 125.2(13) . . ?
C15_2 C7_2 C5_2 114.3(13) . . ?
C7_2 C8_2 C9_2 117.9(12) . . ?
C7_2 C8_2 H8_2 121.0 . . ?
C9_2 C8_2 H8_2 121.0 . . ?
C13_2 C9_2 C8_2 121.8(11) . . ?
C13_2 C9_2 C10_2 108.6(9) . . ?
C8_2 C9_2 C10_2 129.6(12) . . ?
O10A_2 C10_2 N11_2 126.0(13) . . ?
O10A_2 C10_2 C9_2 129.2(14) . . ?
N11_2 C10_2 C9_2 104.8(10) . . ?
C12_2 N11_2 C10_2 112.6(9) . . ?
C12_2 N11_2 C25_2 121.8(11) . . ?
C10_2 N11_2 C25_2 125.5(11) . . ?
O12A_2 C12_2 N11_2 122.9(14) . . ?
O12A_2 C12_2 C13_2 131.7(15) . . ?
N11_2 C12_2 C13_2 105.0(10) . . ?
C9_2 C13_2 C14_2 119.6(11) . . ?
C9_2 C13_2 C12_2 109.0(9) . . ?
C14_2 C13_2 C12_2 131.4(12) . . ?
C15_2 C14_2 C13_2 118.4(13) . . ?
C15_2 C14_2 H14_2 120.8 . . ?
C13_2 C14_2 H14_2 120.8 . . ?
C14_2 C15_2 C7_2 121.8(11) . . ?
C14_2 C15_2 C2_2 123.7(13) . . ?
C7_2 C15_2 C2_2 114.4(14) . . ?
C17_2 C16_2 C24_2 122.3(12) . . ?
C17_2 C16_2 C2_2 124.7(13) . . ?
C24_2 C16_2 C2_2 113.0(13) . . ?
C16_2 C17_2 C18_2 116.8(13) . . ?
C16_2 C17_2 H17_2 121.6 . . ?
C18_2 C17_2 H17_2 121.6 . . ?
C17_2 C18_2 C22_2 121.0(11) . . ?
C17_2 C18_2 C19_2 130.2(12) . . ?
C22_2 C18_2 C19_2 108.9(9) . . ?
O19A_2 C19_2 N20_2 124.0(14) . . ?
O19A_2 C19_2 C18_2 130.6(14) . . ?
N20_2 C19_2 C18_2 105.2(10) . . ?
C21_2 N20_2 C19_2 112.0(9) . . ?
C21_2 N20_2 C39_2 125.8(11) . . ?
C19_2 N20_2 C39_2 122.2(11) . . ?
O21A_2 C21_2 N20_2 125.1(13) . . ?
O21A_2 C21_2 C22_2 128.8(14) . . ?
N20_2 C21_2 C22_2 105.6(10) . . ?
C23_2 C22_2 C18_2 122.2(11) . . ?
C23_2 C22_2 C21_2 129.5(12) . . ?
C18_2 C22_2 C21_2 108.3(9) . . ?
C24_2 C23_2 C22_2 116.7(12) . . ?
C24_2 C23_2 H23_2 121.6 . . ?
C22_2 C23_2 H23_2 121.6 . . ?
C23_2 C24_2 C16_2 120.9(11) . . ?
C23_2 C24_2 C5_2 123.0(12) . . ?
C16_2 C24_2 C5_2 116.0(13) . . ?
C38_2 C25_2 C26_2 118.9(10) . . ?
C38_2 C25_2 N11_2 120.8(11) . . ?
C26_2 C25_2 N11_2 120.3(11) . . ?
C27_2 C26_2 C25_2 121.8(11) . . ?
C27_2 C26_2 H26_2 119.1 . . ?
C25_2 C26_2 H26_2 119.1 . . ?
C26_2 C27_2 C28_2 121.0(10) . . ?
C26_2 C27_2 H27_2 119.5 . . ?
C28_2 C27_2 H27_2 119.5 . . ?
N29_2 C28_2 C37_2 123.0(8) . . ?
N29_2 C28_2 C27_2 119.8(9) . . ?
C37_2 C28_2 C27_2 117.2(8) . . ?
C28_2 N29_2 C30_2 118.6(9) . . ?
C28_2 N29_2 Pd2_1 120.2(7) . . ?
C30_2 N29_2 Pd2_1 121.0(7) . . ?
N29_2 C30_2 C31_2 120.6(9) . . ?
N29_2 C30_2 C35_2 121.7(9) . . ?
C31_2 C30_2 C35_2 117.7(8) . . ?
C32_2 C31_2 C30_2 121.0(10) . . ?
C32_2 C31_2 H31_2 119.5 . . ?
C30_2 C31_2 H31_2 119.5 . . ?
C31_2 C32_2 C33_2 120.3(11) . . ?
C31_2 C32_2 H32_2 119.9 . . ?
C33_2 C32_2 H32_2 119.9 . . ?
C34_2 C33_2 C32_2 122.0(12) . . ?
C34_2 C33_2 H33_2 119.0 . . ?
C32_2 C33_2 H33_2 119.0 . . ?
C33_2 C34_2 C35_2 119.5(11) . . ?
C33_2 C34_2 H34_2 120.2 . . ?
C35_2 C34_2 H34_2 120.2 . . ?
C36_2 C35_2 C34_2 122.3(10) . . ?
C36_2 C35_2 C30_2 118.3(9) . . ?
C34_2 C35_2 C30_2 119.4(9) . . ?
C35_2 C36_2 C37_2 120.9(10) . . ?
C35_2 C36_2 H36_2 119.5 . . ?
C37_2 C36_2 H36_2 119.5 . . ?
C36_2 C37_2 C38_2 122.4(10) . . ?
C36_2 C37_2 C28_2 117.5(9) . . ?
C38_2 C37_2 C28_2 120.1(9) . . ?
C25_2 C38_2 C37_2 120.9(11) . . ?
C25_2 C38_2 H38_2 119.5 . . ?
C37_2 C38_2 H38_2 119.5 . . ?
C52_2 C39_2 C40_2 119.6(11) . . ?
C52_2 C39_2 N20_2 120.1(11) . . ?
C40_2 C39_2 N20_2 120.3(11) . . ?
C41_2 C40_2 C39_2 121.4(11) . . ?
C41_2 C40_2 H40_2 119.3 . . ?
C39_2 C40_2 H40_2 119.3 . . ?
C40_2 C41_2 C42_2 120.7(10) . . ?
C40_2 C41_2 H41_2 119.6 . . ?
C42_2 C41_2 H41_2 119.6 . . ?
N43_2 C42_2 C51_2 122.3(9) . . ?
N43_2 C42_2 C41_2 119.5(9) . . ?
C51_2 C42_2 C41_2 118.2(8) . . ?
C44_2 N43_2 C42_2 118.8(9) . . ?
C44_2 N43_2 Pd1_1 120.7(7) . . ?
C42_2 N43_2 Pd1_1 119.6(7) . . ?
N43_2 C44_2 C45_2 119.4(10) . . ?
N43_2 C44_2 C49_2 122.2(9) . . ?
C45_2 C44_2 C49_2 118.4(9) . . ?
C46_2 C45_2 C44_2 119.9(11) . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C45_2 C46_2 C47_2 122.0(12) . . ?
C45_2 C46_2 H46_2 119.0 . . ?
C47_2 C46_2 H46_2 119.0 . . ?
C48_2 C47_2 C46_2 120.6(12) . . ?
C48_2 C47_2 H47_2 119.7 . . ?
C46_2 C47_2 H47_2 119.7 . . ?
C47_2 C48_2 C49_2 119.7(11) . . ?
C47_2 C48_2 H48_2 120.1 . . ?
C49_2 C48_2 H48_2 120.1 . . ?
C50_2 C49_2 C48_2 122.4(10) . . ?
C50_2 C49_2 C44_2 118.2(9) . . ?
C48_2 C49_2 C44_2 119.4(9) . . ?
C51_2 C50_2 C49_2 120.2(10) . . ?
C51_2 C50_2 H50_2 119.9 . . ?
C49_2 C50_2 H50_2 119.9 . . ?
C50_2 C51_2 C52_2 122.4(10) . . ?
C50_2 C51_2 C42_2 118.3(9) . . ?
C52_2 C51_2 C42_2 119.3(10) . . ?
C39_2 C52_2 C51_2 120.7(11) . . ?
C39_2 C52_2 H52_2 119.6 . . ?
C51_2 C52_2 H52_2 119.6 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C16_3 C2_3 C15_3 103.7(13) . . ?
C16_3 C2_3 C1_3 110.2(14) . . ?
C15_3 C2_3 C1_3 108.1(14) . . ?
C16_3 C2_3 C3_3 107.9(15) . . ?
C15_3 C2_3 C3_3 104.2(14) . . ?
C1_3 C2_3 C3_3 121.2(17) . . ?
C4_3 C3_3 C2_3 112.7(16) . . ?
C4_3 C3_3 H3A_3 109.0 . . ?
C2_3 C3_3 H3A_3 109.0 . . ?
C4_3 C3_3 H3AB_3 109.0 . . ?
C2_3 C3_3 H3AB_3 109.0 . . ?
H3A_3 C3_3 H3AB_3 107.8 . . ?
C5_3 C4_3 C3_3 110.8(16) . . ?
C5_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C5_3 C4_3 H4AB_3 109.5 . . ?
C3_3 C4_3 H4AB_3 109.5 . . ?
H4A_3 C4_3 H4AB_3 108.1 . . ?
C4_3 C5_3 C24_3 104.3(15) . . ?
C4_3 C5_3 C7_3 104.2(15) . . ?
C24_3 C5_3 C7_3 103.7(13) . . ?
C4_3 C5_3 C6_3 118.5(17) . . ?
C24_3 C5_3 C6_3 112.5(14) . . ?
C7_3 C5_3 C6_3 112.2(14) . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C8_3 C7_3 C15_3 119.5(11) . . ?
C8_3 C7_3 C5_3 121.9(13) . . ?
C15_3 C7_3 C5_3 118.6(13) . . ?
C7_3 C8_3 C9_3 118.1(13) . . ?
C7_3 C8_3 H8_3 121.0 . . ?
C9_3 C8_3 H8_3 121.0 . . ?
C13_3 C9_3 C8_3 122.8(11) . . ?
C13_3 C9_3 C10_3 108.7(9) . . ?
C8_3 C9_3 C10_3 128.4(12) . . ?
O10A_3 C10_3 N11_3 124.0(13) . . ?
O10A_3 C10_3 C9_3 131.1(14) . . ?
N11_3 C10_3 C9_3 104.8(9) . . ?
C12_3 N11_3 C10_3 112.7(9) . . ?
C12_3 N11_3 C25_3 125.0(11) . . ?
C10_3 N11_3 C25_3 122.3(11) . . ?
O12A_3 C12_3 N11_3 123.8(13) . . ?
O12A_3 C12_3 C13_3 131.4(13) . . ?
N11_3 C12_3 C13_3 104.8(9) . . ?
C9_3 C13_3 C14_3 119.5(11) . . ?
C9_3 C13_3 C12_3 108.9(9) . . ?
C14_3 C13_3 C12_3 131.6(12) . . ?
C15_3 C14_3 C13_3 117.1(12) . . ?
C15_3 C14_3 H14_3 121.5 . . ?
C13_3 C14_3 H14_3 121.5 . . ?
C14_3 C15_3 C7_3 122.9(12) . . ?
C14_3 C15_3 C2_3 126.0(13) . . ?
C7_3 C15_3 C2_3 110.9(13) . . ?
C24_3 C16_3 C17_3 122.3(12) . . ?
C24_3 C16_3 C2_3 113.6(14) . . ?
C17_3 C16_3 C2_3 124.0(13) . . ?
C18_3 C17_3 C16_3 117.1(13) . . ?
C18_3 C17_3 H17_3 121.4 . . ?
C16_3 C17_3 H17_3 121.4 . . ?
C17_3 C18_3 C22_3 119.9(11) . . ?
C17_3 C18_3 C19_3 132.2(12) . . ?
C22_3 C18_3 C19_3 107.8(9) . . ?
O19A_3 C19_3 N20_3 123.5(14) . . ?
O19A_3 C19_3 C18_3 130.3(14) . . ?
N20_3 C19_3 C18_3 106.2(10) . . ?
C19_3 N20_3 C21_3 112.0(10) . . ?
C19_3 N20_3 C39_3 123.8(12) . . ?
C21_3 N20_3 C39_3 124.2(12) . . ?
O21A_3 C21_3 N20_3 124.4(14) . . ?
O21A_3 C21_3 C22_3 129.0(14) . . ?
N20_3 C21_3 C22_3 105.4(10) . . ?
C23_3 C22_3 C18_3 122.5(12) . . ?
C23_3 C22_3 C21_3 129.1(12) . . ?
C18_3 C22_3 C21_3 108.4(9) . . ?
C24_3 C23_3 C22_3 117.3(13) . . ?
C24_3 C23_3 H23_3 121.3 . . ?
C22_3 C23_3 H23_3 121.3 . . ?
C23_3 C24_3 C16_3 120.8(12) . . ?
C23_3 C24_3 C5_3 122.8(13) . . ?
C16_3 C24_3 C5_3 116.2(14) . . ?
C38_3 C25_3 C26_3 120.1(10) . . ?
C38_3 C25_3 N11_3 121.2(11) . . ?
C26_3 C25_3 N11_3 118.7(11) . . ?
C27_3 C26_3 C25_3 121.5(11) . . ?
C27_3 C26_3 H26_3 119.2 . . ?
C25_3 C26_3 H26_3 119.2 . . ?
C26_3 C27_3 C28_3 120.3(10) . . ?
C26_3 C27_3 H27_3 119.9 . . ?
C28_3 C27_3 H27_3 119.9 . . ?
N29_3 C28_3 C37_3 122.3(8) . . ?
N29_3 C28_3 C27_3 119.2(9) . . ?
C37_3 C28_3 C27_3 118.4(8) . . ?
C28_3 N29_3 C30_3 118.4(9) . . ?
C28_3 N29_3 Pd2_1 120.1(7) . . ?
C30_3 N29_3 Pd2_1 121.5(7) . . ?
N29_3 C30_3 C35_3 122.6(9) . . ?
N29_3 C30_3 C31_3 119.3(9) . . ?
C35_3 C30_3 C31_3 118.1(8) . . ?
C32_3 C31_3 C30_3 119.4(10) . . ?
C32_3 C31_3 H31_3 120.3 . . ?
C30_3 C31_3 H31_3 120.3 . . ?
C31_3 C32_3 C33_3 122.7(11) . . ?
C31_3 C32_3 H32_3 118.7 . . ?
C33_3 C32_3 H32_3 118.7 . . ?
C34_3 C33_3 C32_3 119.9(12) . . ?
C34_3 C33_3 H33_3 120.0 . . ?
C32_3 C33_3 H33_3 120.0 . . ?
C33_3 C34_3 C35_3 120.1(11) . . ?
C33_3 C34_3 H34_3 120.0 . . ?
C35_3 C34_3 H34_3 120.0 . . ?
C36_3 C35_3 C30_3 118.2(9) . . ?
C36_3 C35_3 C34_3 122.1(10) . . ?
C30_3 C35_3 C34_3 119.8(9) . . ?
C37_3 C36_3 C35_3 120.1(10) . . ?
C37_3 C36_3 H36_3 119.9 . . ?
C35_3 C36_3 H36_3 119.9 . . ?
C36_3 C37_3 C38_3 122.3(10) . . ?
C36_3 C37_3 C28_3 118.5(9) . . ?
C38_3 C37_3 C28_3 119.2(9) . . ?
C25_3 C38_3 C37_3 120.4(11) . . ?
C25_3 C38_3 H38_3 119.8 . . ?
C37_3 C38_3 H38_3 119.8 . . ?
C52_3 C39_3 C40_3 118.3(11) . . ?
C52_3 C39_3 N20_3 121.3(11) . . ?
C40_3 C39_3 N20_3 120.3(11) . . ?
C41_3 C40_3 C39_3 121.7(11) . . ?
C41_3 C40_3 H40_3 119.2 . . ?
C39_3 C40_3 H40_3 119.2 . . ?
C40_3 C41_3 C42_3 121.5(10) . . ?
C40_3 C41_3 H41_3 119.3 . . ?
C42_3 C41_3 H41_3 119.3 . . ?
N43_3 C42_3 C51_3 123.7(9) . . ?
N43_3 C42_3 C41_3 119.5(9) . . ?
C51_3 C42_3 C41_3 116.8(8) . . ?
C42_3 N43_3 C44_3 117.8(9) . . ?
C42_3 N43_3 Pd1_1 121.3(7) . . ?
C44_3 N43_3 Pd1_1 120.9(7) . . ?
N43_3 C44_3 C45_3 120.3(10) . . ?
N43_3 C44_3 C49_3 122.2(9) . . ?
C45_3 C44_3 C49_3 117.5(9) . . ?
C46_3 C45_3 C44_3 121.4(11) . . ?
C46_3 C45_3 H45_3 119.3 . . ?
C44_3 C45_3 H45_3 119.3 . . ?
C45_3 C46_3 C47_3 120.9(12) . . ?
C45_3 C46_3 H46_3 119.5 . . ?
C47_3 C46_3 H46_3 119.5 . . ?
C48_3 C47_3 C46_3 119.6(12) . . ?
C48_3 C47_3 H47_3 120.2 . . ?
C46_3 C47_3 H47_3 120.2 . . ?
C47_3 C48_3 C49_3 121.7(11) . . ?
C47_3 C48_3 H48_3 119.2 . . ?
C49_3 C48_3 H48_3 119.2 . . ?
C50_3 C49_3 C48_3 122.5(10) . . ?
C50_3 C49_3 C44_3 118.6(9) . . ?
C48_3 C49_3 C44_3 118.9(9) . . ?
C49_3 C50_3 C51_3 120.0(10) . . ?
C49_3 C50_3 H50_3 120.0 . . ?
C51_3 C50_3 H50_3 120.0 . . ?
C50_3 C51_3 C52_3 122.8(10) . . ?
C50_3 C51_3 C42_3 117.6(9) . . ?
C52_3 C51_3 C42_3 119.6(10) . . ?
C39_3 C52_3 C51_3 122.0(12) . . ?
C39_3 C52_3 H52_3 119.0 . . ?
C51_3 C52_3 H52_3 119.0 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C15_4 C2_4 C16_4 106.3(18) . . ?
C15_4 C2_4 C1_4 115.8(18) . . ?
C16_4 C2_4 C1_4 112.7(18) . . ?
C15_4 C2_4 C3_4 106.3(17) . . ?
C16_4 C2_4 C3_4 102.5(17) . . ?
C1_4 C2_4 C3_4 112.2(18) . . ?
C4_4 C3_4 C2_4 113.2(18) . . ?
C4_4 C3_4 H3A_4 108.9 . . ?
C2_4 C3_4 H3A_4 108.9 . . ?
C4_4 C3_4 H3AB_4 108.9 . . ?
C2_4 C3_4 H3AB_4 108.9 . . ?
H3A_4 C3_4 H3AB_4 107.7 . . ?
C5_4 C4_4 C3_4 108.8(17) . . ?
C5_4 C4_4 H4A_4 109.9 . . ?
C3_4 C4_4 H4A_4 109.9 . . ?
C5_4 C4_4 H4AB_4 109.9 . . ?
C3_4 C4_4 H4AB_4 109.9 . . ?
H4A_4 C4_4 H4AB_4 108.3 . . ?
C4_4 C5_4 C7_4 108.8(17) . . ?
C4_4 C5_4 C6_4 114.6(17) . . ?
C7_4 C5_4 C6_4 112.9(16) . . ?
C4_4 C5_4 C24_4 106.1(16) . . ?
C7_4 C5_4 C24_4 105.5(15) . . ?
C6_4 C5_4 C24_4 108.4(17) . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C8_4 C7_4 C15_4 121.0(19) . . ?
C8_4 C7_4 C5_4 127(2) . . ?
C15_4 C7_4 C5_4 112.5(18) . . ?
C9_4 C8_4 C7_4 119.0(19) . . ?
C9_4 C8_4 H8_4 120.5 . . ?
C7_4 C8_4 H8_4 120.5 . . ?
C8_4 C9_4 C13_4 121.0(18) . . ?
C8_4 C9_4 C10_4 132.2(19) . . ?
C13_4 C9_4 C10_4 106.7(18) . . ?
O10A_4 C10_4 N11_4 121.3(18) . . ?
O10A_4 C10_4 C9_4 128.7(18) . . ?
N11_4 C10_4 C9_4 110.0(19) . . ?
C10_4 N11_4 C25_4 128.0(16) . . ?
C10_4 N11_4 C12_4 111.6(17) . . ?
C25_4 N11_4 C12_4 120.4(15) . . ?
O12A_4 C12_4 N11_4 126.5(19) . . ?
O12A_4 C12_4 C13_4 133.5(19) . . ?
N11_4 C12_4 C13_4 100.0(17) . . ?
C9_4 C13_4 C14_4 121.4(18) . . ?
C9_4 C13_4 C12_4 111.7(18) . . ?
C14_4 C13_4 C12_4 126.8(18) . . ?
C13_4 C14_4 C15_4 118(2) . . ?
C13_4 C14_4 H14_4 120.9 . . ?
C15_4 C14_4 H14_4 120.9 . . ?
C14_4 C15_4 C7_4 119.4(19) . . ?
C14_4 C15_4 C2_4 125(2) . . ?
C7_4 C15_4 C2_4 116(2) . . ?
C17_4 C16_4 C24_4 119(2) . . ?
C17_4 C16_4 C2_4 126(2) . . ?
C24_4 C16_4 C2_4 115(2) . . ?
C18_4 C17_4 C16_4 119(2) . . ?
C18_4 C17_4 H17_4 120.6 . . ?
C16_4 C17_4 H17_4 120.6 . . ?
C17_4 C18_4 C22_4 123.7(19) . . ?
C17_4 C18_4 C19_4 130.5(19) . . ?
C22_4 C18_4 C19_4 105.6(19) . . ?
O19A_4 C19_4 N20_4 128(2) . . ?
O19A_4 C19_4 C18_4 127(2) . . ?
N20_4 C19_4 C18_4 105.4(18) . . ?
C19_4 N20_4 C35_4 122.7(16) . . ?
C19_4 N20_4 C21_4 114.1(19) . . ?
C35_4 N20_4 C21_4 123.2(17) . . ?
O21A_4 C21_4 N20_4 126(2) . . ?
O21A_4 C21_4 C22_4 131(2) . . ?
N20_4 C21_4 C22_4 103.0(19) . . ?
C23_4 C22_4 C18_4 116.6(19) . . ?
C23_4 C22_4 C21_4 131(2) . . ?
C18_4 C22_4 C21_4 112(2) . . ?
C24_4 C23_4 C22_4 122(2) . . ?
C24_4 C23_4 H23_4 119.1 . . ?
C22_4 C23_4 H23_4 119.1 . . ?
C23_4 C24_4 C16_4 120(2) . . ?
C23_4 C24_4 C5_4 128(2) . . ?
C16_4 C24_4 C5_4 111.2(19) . . ?
C34_4 C25_4 C26_4 117.9(18) . . ?
C34_4 C25_4 N11_4 122.0(18) . . ?
C26_4 C25_4 N11_4 120.1(17) . . ?
N27_4 C26_4 C25_4 124.7(18) . . ?
N27_4 C26_4 H26_4 117.6 . . ?
C25_4 C26_4 H26_4 117.6 . . ?
C26_4 N27_4 C28_4 117.2(17) . . ?
N27_4 C28_4 N29_4 114.9(18) . . ?
N27_4 C28_4 C33_4 121.5(17) . . ?
N29_4 C28_4 C33_4 123.6(18) . . ?
C30_4 N29_4 C28_4 114.8(17) . . ?
C30_4 N29_4 Pd2_1 120.8(13) . . ?
C28_4 N29_4 Pd2_1 124.4(13) . . ?
N29_4 C30_4 C31_4 125.2(19) . . ?
N29_4 C30_4 H30_4 117.4 . . ?
C31_4 C30_4 H30_4 117.4 . . ?
C32_4 C31_4 C30_4 118(2) . . ?
C32_4 C31_4 H31_4 120.9 . . ?
C30_4 C31_4 H31_4 120.9 . . ?
C31_4 C32_4 C33_4 124(2) . . ?
C31_4 C32_4 H32_4 118.0 . . ?
C33_4 C32_4 H32_4 118.0 . . ?
C34_4 C33_4 C32_4 126.9(18) . . ?
C34_4 C33_4 C28_4 118.9(17) . . ?
C32_4 C33_4 C28_4 114.2(17) . . ?
C33_4 C34_4 C25_4 119.8(19) . . ?
C33_4 C34_4 H34_4 120.1 . . ?
C25_4 C34_4 H34_4 120.1 . . ?
C44_4 C35_4 C36_4 118(2) . . ?
C44_4 C35_4 N20_4 123(2) . . ?
C36_4 C35_4 N20_4 118.6(19) . . ?
N37_4 C36_4 C35_4 125(2) . . ?
N37_4 C36_4 H36_4 117.4 . . ?
C35_4 C36_4 H36_4 117.4 . . ?
C36_4 N37_4 C38_4 115.1(19) . . ?
N37_4 C38_4 N39_4 116(2) . . ?
N37_4 C38_4 C43_4 125(2) . . ?
N39_4 C38_4 C43_4 119(2) . . ?
C40_4 N39_4 C38_4 118.4(19) . . ?
C40_4 N39_4 Pd1_1 119.8(15) . . ?
C38_4 N39_4 Pd1_1 121.8(14) . . ?
N39_4 C40_4 C41_4 124(2) . . ?
N39_4 C40_4 H40_4 118.0 . . ?
C41_4 C40_4 H40_4 118.0 . . ?
C40_4 C41_4 C42_4 118(2) . . ?
C40_4 C41_4 H41_4 121.0 . . ?
C42_4 C41_4 H41_4 121.0 . . ?
C43_4 C42_4 C41_4 119(2) . . ?
C43_4 C42_4 H42_4 120.5 . . ?
C41_4 C42_4 H42_4 120.5 . . ?
C42_4 C43_4 C38_4 121(2) . . ?
C42_4 C43_4 C44_4 125(2) . . ?
C38_4 C43_4 C44_4 114.2(19) . . ?
C35_4 C44_4 C43_4 122(2) . . ?
C35_4 C44_4 H44_4 118.8 . . ?
C43_4 C44_4 H44_4 118.8 . . ?
C2_5 C1_5 C9_5 127.0(18) . . ?
C2_5 C1_5 C6_5 118.1(17) . . ?
C9_5 C1_5 C6_5 104.6(12) . . ?
C1_5 C2_5 C3_5 125(2) . . ?
C1_5 C2_5 C12_5 113.4(16) . . ?
C3_5 C2_5 C12_5 114.9(16) . . ?
C2_5 C3_5 C15_5 125.1(18) . . ?
C2_5 C3_5 C4_5 116.2(16) . . ?
C15_5 C3_5 C4_5 106.3(12) . . ?
C5_5 C4_5 C17_5 125.1(18) . . ?
C5_5 C4_5 C3_5 118.3(17) . . ?
C17_5 C4_5 C3_5 105.0(12) . . ?
C4_5 C5_5 C6_5 126(2) . . ?
C4_5 C5_5 C20_5 116.6(16) . . ?
C6_5 C5_5 C20_5 111.0(15) . . ?
C5_5 C6_5 C7_5 128.0(18) . . ?
C5_5 C6_5 C1_5 116.0(16) . . ?
C7_5 C6_5 C1_5 106.6(13) . . ?
C22_5 C7_5 C6_5 121.2(17) . . ?
C22_5 C7_5 C8_5 118.0(16) . . ?
C6_5 C7_5 C8_5 109.9(13) . . ?
C25_5 C8_5 C9_5 121.1(15) . . ?
C25_5 C8_5 C7_5 120.0(16) . . ?
C9_5 C8_5 C7_5 108.5(13) . . ?
C10_5 C9_5 C1_5 119.6(17) . . ?
C10_5 C9_5 C8_5 120.7(16) . . ?
C1_5 C9_5 C8_5 110.3(13) . . ?
C9_5 C10_5 C11_5 119.8(17) . . ?
C9_5 C10_5 C27_5 118.2(16) . . ?
C11_5 C10_5 C27_5 109.5(13) . . ?
C12_5 C11_5 C10_5 126.5(16) . . ?
C12_5 C11_5 C29_5 120.3(16) . . ?
C10_5 C11_5 C29_5 105.2(12) . . ?
C13_5 C12_5 C11_5 123(2) . . ?
C13_5 C12_5 C2_5 112.5(15) . . ?
C11_5 C12_5 C2_5 113.4(14) . . ?
C12_5 C13_5 C14_5 128.0(16) . . ?
C12_5 C13_5 C31_5 115.7(16) . . ?
C14_5 C13_5 C31_5 107.4(12) . . ?
C15_5 C14_5 C13_5 119.3(15) . . ?
C15_5 C14_5 C33_5 120.6(16) . . ?
C13_5 C14_5 C33_5 108.3(13) . . ?
C14_5 C15_5 C16_5 119.9(16) . . ?
C14_5 C15_5 C3_5 120.0(16) . . ?
C16_5 C15_5 C3_5 109.4(13) . . ?
C35_5 C16_5 C17_5 120.0(15) . . ?
C35_5 C16_5 C15_5 120.2(16) . . ?
C17_5 C16_5 C15_5 109.7(13) . . ?
C18_5 C17_5 C16_5 119.9(16) . . ?
C18_5 C17_5 C4_5 118.2(15) . . ?
C16_5 C17_5 C4_5 109.5(13) . . ?
C17_5 C18_5 C19_5 121.1(16) . . ?
C17_5 C18_5 C37_5 120.7(16) . . ?
C19_5 C18_5 C37_5 108.7(13) . . ?
C20_5 C19_5 C18_5 126.7(18) . . ?
C20_5 C19_5 C39_5 115.7(16) . . ?
C18_5 C19_5 C39_5 107.2(12) . . ?
C19_5 C20_5 C21_5 124(2) . . ?
C19_5 C20_5 C5_5 112.2(15) . . ?
C21_5 C20_5 C5_5 115.4(16) . . ?
C20_5 C21_5 C22_5 126.8(17) . . ?
C20_5 C21_5 C41_5 120.0(16) . . ?
C22_5 C21_5 C41_5 105.4(12) . . ?
C7_5 C22_5 C21_5 117.7(17) . . ?
C7_5 C22_5 C23_5 122.2(17) . . ?
C21_5 C22_5 C23_5 109.3(13) . . ?
C24_5 C23_5 C22_5 119.3(17) . . ?
C24_5 C23_5 C42_5 119.2(15) . . ?
C22_5 C23_5 C42_5 110.3(13) . . ?
C23_5 C24_5 C45_5 121.0(15) . . ?
C23_5 C24_5 C25_5 119.1(16) . . ?
C45_5 C24_5 C25_5 108.1(13) . . ?
C8_5 C25_5 C26_5 118.5(16) . . ?
C8_5 C25_5 C24_5 121.3(17) . . ?
C26_5 C25_5 C24_5 108.1(13) . . ?
C27_5 C26_5 C25_5 120.1(17) . . ?
C27_5 C26_5 C46_5 121.2(17) . . ?
C25_5 C26_5 C46_5 107.9(13) . . ?
C26_5 C27_5 C28_5 119.6(16) . . ?
C26_5 C27_5 C10_5 121.3(16) . . ?
C28_5 C27_5 C10_5 109.4(13) . . ?
C48_5 C28_5 C29_5 122.3(17) . . ?
C48_5 C28_5 C27_5 119.1(16) . . ?
C29_5 C28_5 C27_5 109.0(13) . . ?
C30_5 C29_5 C28_5 126.9(17) . . ?
C30_5 C29_5 C11_5 117.0(15) . . ?
C28_5 C29_5 C11_5 106.9(12) . . ?
C29_5 C30_5 C31_5 122.5(18) . . ?
C29_5 C30_5 C50_5 111.1(15) . . ?
C31_5 C30_5 C50_5 118.0(16) . . ?
C30_5 C31_5 C32_5 123.8(18) . . ?
C30_5 C31_5 C13_5 121.0(17) . . ?
C32_5 C31_5 C13_5 104.8(12) . . ?
C52_5 C32_5 C33_5 122.2(16) . . ?
C52_5 C32_5 C31_5 117.2(16) . . ?
C33_5 C32_5 C31_5 109.7(13) . . ?
C34_5 C33_5 C32_5 119.4(16) . . ?
C34_5 C33_5 C14_5 119.3(15) . . ?
C32_5 C33_5 C14_5 109.8(13) . . ?
C33_5 C34_5 C54_5 119.4(17) . . ?
C33_5 C34_5 C35_5 120.2(16) . . ?
C54_5 C34_5 C35_5 107.6(13) . . ?
C16_5 C35_5 C36_5 119.3(16) . . ?
C16_5 C35_5 C34_5 119.8(16) . . ?
C36_5 C35_5 C34_5 108.8(13) . . ?
C37_5 C36_5 C35_5 121.3(16) . . ?
C37_5 C36_5 C55_5 119.4(15) . . ?
C35_5 C36_5 C55_5 107.7(12) . . ?
C36_5 C37_5 C38_5 121.3(16) . . ?
C36_5 C37_5 C18_5 118.8(16) . . ?
C38_5 C37_5 C18_5 108.9(13) . . ?
C57_5 C38_5 C39_5 120.1(18) . . ?
C57_5 C38_5 C37_5 120.0(18) . . ?
C39_5 C38_5 C37_5 110.8(14) . . ?
C40_5 C39_5 C38_5 124.7(18) . . ?
C40_5 C39_5 C19_5 120.9(17) . . ?
C38_5 C39_5 C19_5 104.3(12) . . ?
C39_5 C40_5 C41_5 123.3(18) . . ?
C39_5 C40_5 C59_5 114.9(15) . . ?
C41_5 C40_5 C59_5 112.9(15) . . ?
C40_5 C41_5 C42_5 125.0(17) . . ?
C40_5 C41_5 C21_5 115.7(15) . . ?
C42_5 C41_5 C21_5 107.4(12) . . ?
C43_5 C42_5 C41_5 121.9(17) . . ?
C43_5 C42_5 C23_5 118.8(15) . . ?
C41_5 C42_5 C23_5 107.6(13) . . ?
C42_5 C43_5 C60_5 119.6(16) . . ?
C42_5 C43_5 C44_5 121.8(15) . . ?
C60_5 C43_5 C44_5 107.4(13) . . ?
C45_5 C44_5 C43_5 118.3(17) . . ?
C45_5 C44_5 C62_5 118.2(17) . . ?
C43_5 C44_5 C62_5 111.7(14) . . ?
C44_5 C45_5 C24_5 121.0(16) . . ?
C44_5 C45_5 C46_5 120.3(16) . . ?
C24_5 C45_5 C46_5 107.8(13) . . ?
C47_5 C46_5 C26_5 119.1(15) . . ?
C47_5 C46_5 C45_5 122.4(16) . . ?
C26_5 C46_5 C45_5 108.1(13) . . ?
C46_5 C47_5 C48_5 119.5(16) . . ?
C46_5 C47_5 C63_5 118.1(16) . . ?
C48_5 C47_5 C63_5 110.4(13) . . ?
C28_5 C48_5 C49_5 118.0(17) . . ?
C28_5 C48_5 C47_5 121.5(17) . . ?
C49_5 C48_5 C47_5 109.8(13) . . ?
C50_5 C49_5 C48_5 124.9(17) . . ?
C50_5 C49_5 C64_5 121.7(15) . . ?
C48_5 C49_5 C64_5 105.0(12) . . ?
C51_5 C50_5 C49_5 122.7(19) . . ?
C51_5 C50_5 C30_5 110.7(14) . . ?
C49_5 C50_5 C30_5 116.8(15) . . ?
C50_5 C51_5 C52_5 127.2(17) . . ?
C50_5 C51_5 C66_5 116.3(16) . . ?
C52_5 C51_5 C66_5 107.5(12) . . ?
C32_5 C52_5 C51_5 122.9(15) . . ?
C32_5 C52_5 C53_5 117.7(15) . . ?
C51_5 C52_5 C53_5 107.2(13) . . ?
C54_5 C53_5 C67_5 119.4(16) . . ?
C54_5 C53_5 C52_5 120.5(16) . . ?
C67_5 C53_5 C52_5 110.5(13) . . ?
C53_5 C54_5 C34_5 120.7(17) . . ?
C53_5 C54_5 C55_5 119.3(17) . . ?
C34_5 C54_5 C55_5 108.5(13) . . ?
C56_5 C55_5 C54_5 121.4(17) . . ?
C56_5 C55_5 C36_5 118.1(17) . . ?
C54_5 C55_5 C36_5 107.5(13) . . ?
C55_5 C56_5 C68_5 119.7(16) . . ?
C55_5 C56_5 C57_5 122.1(17) . . ?
C68_5 C56_5 C57_5 109.0(13) . . ?
C38_5 C57_5 C58_5 121.1(18) . . ?
C38_5 C57_5 C56_5 119.0(17) . . ?
C58_5 C57_5 C56_5 108.7(13) . . ?
C59_5 C58_5 C57_5 126.1(18) . . ?
C59_5 C58_5 C69_5 118.1(16) . . ?
C57_5 C58_5 C69_5 105.9(12) . . ?
C58_5 C59_5 C60_5 122.9(19) . . ?
C58_5 C59_5 C40_5 113.0(16) . . ?
C60_5 C59_5 C40_5 116.9(16) . . ?
C59_5 C60_5 C43_5 123.7(17) . . ?
C59_5 C60_5 C61_5 119.2(16) . . ?
C43_5 C60_5 C61_5 107.4(12) . . ?
C70_5 C61_5 C62_5 124.5(17) . . ?
C70_5 C61_5 C60_5 118.1(16) . . ?
C62_5 C61_5 C60_5 106.4(12) . . ?
C63_5 C62_5 C61_5 118.5(15) . . ?
C63_5 C62_5 C44_5 122.1(16) . . ?
C61_5 C62_5 C44_5 107.1(13) . . ?
C62_5 C63_5 C64_5 122.3(15) . . ?
C62_5 C63_5 C47_5 118.8(16) . . ?
C64_5 C63_5 C47_5 106.7(12) . . ?
C65_5 C64_5 C63_5 125.2(17) . . ?
C65_5 C64_5 C49_5 115.7(14) . . ?
C63_5 C64_5 C49_5 108.1(12) . . ?
C66_5 C65_5 C64_5 121.7(18) . . ?
C66_5 C65_5 C70_5 116.0(16) . . ?
C64_5 C65_5 C70_5 112.5(15) . . ?
C65_5 C66_5 C67_5 125.9(18) . . ?
C65_5 C66_5 C51_5 121.5(16) . . ?
C67_5 C66_5 C51_5 104.5(12) . . ?
C68_5 C67_5 C66_5 117.9(17) . . ?
C68_5 C67_5 C53_5 120.5(16) . . ?
C66_5 C67_5 C53_5 110.2(13) . . ?
C67_5 C68_5 C69_5 121.9(16) . . ?
C67_5 C68_5 C56_5 119.5(16) . . ?
C69_5 C68_5 C56_5 109.5(13) . . ?
C70_5 C69_5 C68_5 125.7(17) . . ?
C70_5 C69_5 C58_5 119.3(16) . . ?
C68_5 C69_5 C58_5 106.8(12) . . ?
C61_5 C70_5 C69_5 121.7(19) . . ?
C61_5 C70_5 C65_5 117.1(16) . . ?
C69_5 C70_5 C65_5 112.4(15) . . ?
C6_10 C1_10 C2_10 120.2(16) . . ?
C6_10 C1_10 H1_10 119.9 . . ?
C2_10 C1_10 H1_10 119.9 . . ?
C3_10 C2_10 C1_10 119.4(15) . . ?
C3_10 C2_10 H2_10 120.3 . . ?
C1_10 C2_10 H2_10 120.3 . . ?
C2_10 C3_10 C4_10 120.1(16) . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C5_10 C4_10 C3_10 120.4(16) . . ?
C5_10 C4_10 H4_10 119.8 . . ?
C3_10 C4_10 H4_10 119.8 . . ?
C6_10 C5_10 C4_10 119.3(15) . . ?
C6_10 C5_10 H5_10 120.4 . . ?
C4_10 C5_10 H5_10 120.4 . . ?
C5_10 C6_10 C1_10 120.7(16) . . ?
C5_10 C6_10 H6_10 119.7 . . ?
C1_10 C6_10 H6_10 119.7 . . ?
C3_6 O1_6 Pd1_1 120(2) . . ?
O2_6 C3_6 O1_6 128(3) . . ?
O2_6 C3_6 C4_6 116(3) . . ?
O1_6 C3_6 C4_6 117(3) . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C3_7 O1_7 Pd2_1 123.3(17) . . ?
O2_7 C3_7 O1_7 117(3) . . ?
O2_7 C3_7 C4_7 123(3) . . ?
O1_7 C3_7 C4_7 120(3) . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
F2_8 B1_8 F5_8 110(3) . . ?
F2_8 B1_8 F4_8 101(2) . . ?
F5_8 B1_8 F4_8 114(3) . . ?
F2_8 B1_8 F3_8 108(2) . . ?
F5_8 B1_8 F3_8 113(2) . . ?
F4_8 B1_8 F3_8 111(3) . . ?
F3_9 B1_9 F2_9 111(3) . . ?
F3_9 B1_9 F4_9 105(3) . . ?
F2_9 B1_9 F4_9 114(3) . . ?
F3_9 B1_9 F5_9 109(3) . . ?
F2_9 B1_9 F5_9 106(3) . . ?
F4_9 B1_9 F5_9 112(3) . . ?
C6_11 C1_11 C2_11 119.4(16) . . ?
C6_11 C1_11 H1_11 120.3 . . ?
C2_11 C1_11 H1_11 120.3 . . ?
C3_11 C2_11 C1_11 120.6(16) . . ?
C3_11 C2_11 H2_11 119.7 . . ?
C1_11 C2_11 H2_11 119.7 . . ?
C2_11 C3_11 C4_11 120.2(16) . . ?
C2_11 C3_11 H3_11 119.9 . . ?
C4_11 C3_11 H3_11 119.9 . . ?
C3_11 C4_11 C5_11 119.6(16) . . ?
C3_11 C4_11 H4_11 120.2 . . ?
C5_11 C4_11 H4_11 120.2 . . ?
C6_11 C5_11 C4_11 119.6(16) . . ?
C6_11 C5_11 H5_11 120.2 . . ?
C4_11 C5_11 H5_11 120.2 . . ?
C1_11 C6_11 C5_11 120.7(16) . . ?
C1_11 C6_11 H6_11 119.7 . . ?
C5_11 C6_11 H6_11 119.7 . . ?
C2_12 C1_12 C9_12 124.8(19) . . ?
C2_12 C1_12 C6_12 121.4(18) . . ?
C9_12 C1_12 C6_12 105.6(13) . . ?
C3_12 C2_12 C1_12 123(2) . . ?
C3_12 C2_12 C12_12 113.4(17) . . ?
C1_12 C2_12 C12_12 116.2(17) . . ?
C2_12 C3_12 C15_12 126(2) . . ?
C2_12 C3_12 C4_12 115.6(18) . . ?
C15_12 C3_12 C4_12 107.8(13) . . ?
C5_12 C4_12 C17_12 125.6(18) . . ?
C5_12 C4_12 C3_12 119.8(18) . . ?
C17_12 C4_12 C3_12 104.9(13) . . ?
C6_12 C5_12 C4_12 124(2) . . ?
C6_12 C5_12 C20_12 112.7(17) . . ?
C4_12 C5_12 C20_12 117.1(17) . . ?
C5_12 C6_12 C7_12 125(2) . . ?
C5_12 C6_12 C1_12 114.6(19) . . ?
C7_12 C6_12 C1_12 106.4(13) . . ?
C22_12 C7_12 C6_12 121.6(18) . . ?
C22_12 C7_12 C8_12 118.1(17) . . ?
C6_12 C7_12 C8_12 108.7(14) . . ?
C25_12 C8_12 C7_12 120.0(16) . . ?
C25_12 C8_12 C9_12 119.8(16) . . ?
C7_12 C8_12 C9_12 109.7(13) . . ?
C10_12 C9_12 C1_12 119.1(18) . . ?
C10_12 C9_12 C8_12 119.4(17) . . ?
C1_12 C9_12 C8_12 109.6(14) . . ?
C9_12 C10_12 C11_12 121.4(18) . . ?
C9_12 C10_12 C27_12 120.1(16) . . ?
C11_12 C10_12 C27_12 108.5(13) . . ?
C12_12 C11_12 C10_12 126.1(17) . . ?
C12_12 C11_12 C29_12 120.1(17) . . ?
C10_12 C11_12 C29_12 105.9(13) . . ?
C11_12 C12_12 C13_12 122(2) . . ?
C11_12 C12_12 C2_12 112.2(15) . . ?
C13_12 C12_12 C2_12 114.6(16) . . ?
C12_12 C13_12 C14_12 125.8(17) . . ?
C12_12 C13_12 C31_12 118.4(17) . . ?
C14_12 C13_12 C31_12 107.5(13) . . ?
C15_12 C14_12 C13_12 119.1(16) . . ?
C15_12 C14_12 C33_12 121.2(17) . . ?
C13_12 C14_12 C33_12 107.6(13) . . ?
C14_12 C15_12 C3_12 120.5(17) . . ?
C14_12 C15_12 C16_12 120.9(17) . . ?
C3_12 C15_12 C16_12 107.1(13) . . ?
C35_12 C16_12 C17_12 119.6(16) . . ?
C35_12 C16_12 C15_12 117.3(17) . . ?
C17_12 C16_12 C15_12 110.7(13) . . ?
C18_12 C17_12 C4_12 116.5(16) . . ?
C18_12 C17_12 C16_12 121.0(17) . . ?
C4_12 C17_12 C16_12 109.5(13) . . ?
C17_12 C18_12 C19_12 123.3(17) . . ?
C17_12 C18_12 C37_12 118.3(17) . . ?
C19_12 C18_12 C37_12 108.4(13) . . ?
C20_12 C19_12 C18_12 126.4(19) . . ?
C20_12 C19_12 C39_12 115.9(17) . . ?
C18_12 C19_12 C39_12 107.7(13) . . ?
C21_12 C20_12 C19_12 124(2) . . ?
C21_12 C20_12 C5_12 116.7(18) . . ?
C19_12 C20_12 C5_12 111.0(16) . . ?
C20_12 C21_12 C22_12 125.1(18) . . ?
C20_12 C21_12 C41_12 119.6(18) . . ?
C22_12 C21_12 C41_12 105.2(13) . . ?
C7_12 C22_12 C21_12 118.3(17) . . ?
C7_12 C22_12 C23_12 121.3(18) . . ?
C21_12 C22_12 C23_12 109.3(13) . . ?
C24_12 C23_12 C22_12 120.6(17) . . ?
C24_12 C23_12 C42_12 117.9(16) . . ?
C22_12 C23_12 C42_12 110.3(14) . . ?
C23_12 C24_12 C25_12 118.0(16) . . ?
C23_12 C24_12 C45_12 121.2(15) . . ?
C25_12 C24_12 C45_12 108.6(13) . . ?
C8_12 C25_12 C24_12 121.9(17) . . ?
C8_12 C25_12 C26_12 121.1(16) . . ?
C24_12 C25_12 C26_12 107.2(13) . . ?
C27_12 C26_12 C46_12 121.1(18) . . ?
C27_12 C26_12 C25_12 117.9(17) . . ?
C46_12 C26_12 C25_12 108.6(13) . . ?
C26_12 C27_12 C28_12 119.9(16) . . ?
C26_12 C27_12 C10_12 121.7(16) . . ?
C28_12 C27_12 C10_12 110.2(13) . . ?
C48_12 C28_12 C29_12 122.2(17) . . ?
C48_12 C28_12 C27_12 118.6(16) . . ?
C29_12 C28_12 C27_12 108.5(13) . . ?
C30_12 C29_12 C28_12 124.8(17) . . ?
C30_12 C29_12 C11_12 117.7(15) . . ?
C28_12 C29_12 C11_12 106.9(12) . . ?
C31_12 C30_12 C29_12 122.1(19) . . ?
C31_12 C30_12 C50_12 116.5(16) . . ?
C29_12 C30_12 C50_12 113.3(15) . . ?
C30_12 C31_12 C32_12 126.6(19) . . ?
C30_12 C31_12 C13_12 119.2(18) . . ?
C32_12 C31_12 C13_12 105.1(13) . . ?
C52_12 C32_12 C31_12 116.6(16) . . ?
C52_12 C32_12 C33_12 123.2(17) . . ?
C31_12 C32_12 C33_12 109.2(13) . . ?
C34_12 C33_12 C32_12 118.5(17) . . ?
C34_12 C33_12 C14_12 117.9(16) . . ?
C32_12 C33_12 C14_12 110.6(13) . . ?
C33_12 C34_12 C54_12 118.3(17) . . ?
C33_12 C34_12 C35_12 121.1(17) . . ?
C54_12 C34_12 C35_12 108.5(13) . . ?
C16_12 C35_12 C36_12 119.5(16) . . ?
C16_12 C35_12 C34_12 121.6(17) . . ?
C36_12 C35_12 C34_12 107.4(13) . . ?
C37_12 C36_12 C35_12 120.9(17) . . ?
C37_12 C36_12 C55_12 118.5(16) . . ?
C35_12 C36_12 C55_12 109.1(13) . . ?
C36_12 C37_12 C38_12 120.7(17) . . ?
C36_12 C37_12 C18_12 120.7(17) . . ?
C38_12 C37_12 C18_12 109.6(14) . . ?
C57_12 C38_12 C39_12 119.1(19) . . ?
C57_12 C38_12 C37_12 121.2(19) . . ?
C39_12 C38_12 C37_12 109.8(14) . . ?
C40_12 C39_12 C38_12 126.3(19) . . ?
C40_12 C39_12 C19_12 120.1(17) . . ?
C38_12 C39_12 C19_12 104.5(13) . . ?
C41_12 C40_12 C39_12 123.2(19) . . ?
C41_12 C40_12 C59_12 113.4(16) . . ?
C39_12 C40_12 C59_12 114.6(16) . . ?
C40_12 C41_12 C42_12 126.6(18) . . ?
C40_12 C41_12 C21_12 116.7(15) . . ?
C42_12 C41_12 C21_12 107.0(12) . . ?
C43_12 C42_12 C41_12 120.4(17) . . ?
C43_12 C42_12 C23_12 120.8(16) . . ?
C41_12 C42_12 C23_12 108.2(13) . . ?
C42_12 C43_12 C60_12 118.8(16) . . ?
C42_12 C43_12 C44_12 121.2(16) . . ?
C60_12 C43_12 C44_12 108.7(13) . . ?
C45_12 C44_12 C43_12 118.5(17) . . ?
C45_12 C44_12 C62_12 118.9(17) . . ?
C43_12 C44_12 C62_12 110.8(14) . . ?
C44_12 C45_12 C46_12 120.7(17) . . ?
C44_12 C45_12 C24_12 120.4(16) . . ?
C46_12 C45_12 C24_12 107.3(13) . . ?
C47_12 C46_12 C45_12 121.4(16) . . ?
C47_12 C46_12 C26_12 120.0(16) . . ?
C45_12 C46_12 C26_12 108.3(13) . . ?
C46_12 C47_12 C48_12 118.5(15) . . ?
C46_12 C47_12 C63_12 118.8(16) . . ?
C48_12 C47_12 C63_12 111.4(13) . . ?
C28_12 C48_12 C49_12 117.9(17) . . ?
C28_12 C48_12 C47_12 121.7(17) . . ?
C49_12 C48_12 C47_12 109.3(14) . . ?
C50_12 C49_12 C48_12 126.0(17) . . ?
C50_12 C49_12 C64_12 119.5(15) . . ?
C48_12 C49_12 C64_12 105.2(12) . . ?
C49_12 C50_12 C51_12 123.8(19) . . ?
C49_12 C50_12 C30_12 115.6(15) . . ?
C51_12 C50_12 C30_12 111.0(15) . . ?
C50_12 C51_12 C52_12 126.7(17) . . ?
C50_12 C51_12 C66_12 116.0(16) . . ?
C52_12 C51_12 C66_12 107.8(13) . . ?
C32_12 C52_12 C51_12 122.5(16) . . ?
C32_12 C52_12 C53_12 117.9(16) . . ?
C51_12 C52_12 C53_12 108.1(13) . . ?
C54_12 C53_12 C67_12 121.1(18) . . ?
C54_12 C53_12 C52_12 117.9(17) . . ?
C67_12 C53_12 C52_12 109.3(14) . . ?
C53_12 C54_12 C34_12 124.1(19) . . ?
C53_12 C54_12 C55_12 118.2(18) . . ?
C34_12 C54_12 C55_12 108.3(13) . . ?
C56_12 C55_12 C36_12 120.4(19) . . ?
C56_12 C55_12 C54_12 120.0(18) . . ?
C36_12 C55_12 C54_12 106.7(13) . . ?
C55_12 C56_12 C68_12 121.5(17) . . ?
C55_12 C56_12 C57_12 121.3(18) . . ?
C68_12 C56_12 C57_12 108.8(14) . . ?
C38_12 C57_12 C58_12 120.4(19) . . ?
C38_12 C57_12 C56_12 117.7(18) . . ?
C58_12 C57_12 C56_12 109.8(14) . . ?
C59_12 C58_12 C57_12 127.2(19) . . ?
C59_12 C58_12 C69_12 118.7(17) . . ?
C57_12 C58_12 C69_12 105.8(13) . . ?
C60_12 C59_12 C58_12 123(2) . . ?
C60_12 C59_12 C40_12 114.2(17) . . ?
C58_12 C59_12 C40_12 112.3(17) . . ?
C59_12 C60_12 C43_12 126.7(18) . . ?
C59_12 C60_12 C61_12 118.2(17) . . ?
C43_12 C60_12 C61_12 105.8(12) . . ?
C70_12 C61_12 C62_12 124.1(18) . . ?
C70_12 C61_12 C60_12 117.6(16) . . ?
C62_12 C61_12 C60_12 106.9(12) . . ?
C63_12 C62_12 C61_12 119.1(16) . . ?
C63_12 C62_12 C44_12 120.8(16) . . ?
C61_12 C62_12 C44_12 107.8(13) . . ?
C62_12 C63_12 C64_12 121.6(16) . . ?
C62_12 C63_12 C47_12 119.4(16) . . ?
C64_12 C63_12 C47_12 107.1(13) . . ?
C65_12 C64_12 C63_12 125.1(18) . . ?
C65_12 C64_12 C49_12 116.0(15) . . ?
C63_12 C64_12 C49_12 107.1(12) . . ?
C64_12 C65_12 C66_12 123.8(19) . . ?
C64_12 C65_12 C70_12 113.5(16) . . ?
C66_12 C65_12 C70_12 114.7(17) . . ?
C65_12 C66_12 C67_12 127.0(19) . . ?
C65_12 C66_12 C51_12 120.3(17) . . ?
C67_12 C66_12 C51_12 104.8(13) . . ?
C68_12 C67_12 C66_12 116.6(19) . . ?
C68_12 C67_12 C53_12 120.6(18) . . ?
C66_12 C67_12 C53_12 109.9(14) . . ?
C67_12 C68_12 C69_12 122.9(17) . . ?
C67_12 C68_12 C56_12 118.5(18) . . ?
C69_12 C68_12 C56_12 109.2(14) . . ?
C70_12 C69_12 C68_12 126.3(18) . . ?
C70_12 C69_12 C58_12 118.0(18) . . ?
C68_12 C69_12 C58_12 106.4(13) . . ?
C69_12 C70_12 C61_12 124(2) . . ?
C69_12 C70_12 C65_12 112.2(16) . . ?
C61_12 C70_12 C65_12 116.5(16) . . ?

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

data_bc24b2_sq
_database_code_depnum_ccdc_archive 'CCDC 1997308'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_bc24b2_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The extremely poor scattering power of the crystals does not allow
for higher order data to be collected even though using a highly brilliant
third generation synchrotron source. 
;
_vrf_PLAT088_bc24b2_sq           
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.87 Note  
RESPONSE: With this structure we are clearly sailing into the macromolecular
domain of structures and have extensively used restraints in a macromolecular
fashion to compensate for limited observations.

;
_vrf_PLAT084_bc24b2_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model. 
;
_vrf_PLAT241_bc24b2_sq           
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of      Pd4_1 Check   
RESPONSE: The 50:50% modelled whole molecule disorder of one of the 
coordinating ligands of this Pd ion most likely results in a minor positional
disorder of the whole coordination cage. At the resolution reached, further
attempts modelling this in more detail, i.e. with a second set of discrete
atomic positions for the whole cage were unsuccessful.   
;
_vrf_PLAT260_bc24b2_sq           
;
PROBLEM: Large Average Ueq of Residue Including    Sb1_14      0.318 Check 
RESPONSE: Structural flexibility in this supramolecular assembly is quite
high, especially for highly co-crystallized and weakly coordination 
SbF6- counter ions in residue 14. Great care has therefore been taken during
structural modelling and the final model was verified using the experimentally
observed electron density, which supports the constructed model including
this highly flexible residue.
;
_vrf_PLAT342_bc24b2_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0257 Ang.  
RESPONSE: The flexibility of the modelled structure is reflected in the low
precision of C-C bonds. 
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C608 H384 F60 N96 O64 Pd8 Sb10'
_chemical_formula_moiety         
;
2(C152 H96 N24 O16 Pd2), 5(F6 Sb) [+ solvent]
;
_chemical_formula_weight         13266.79
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   41.972(8)
_cell_length_b                   70.711(14)
_cell_length_c                   27.616(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     81961(28)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    97809
_cell_measurement_theta_min      0.547
_cell_measurement_theta_max      15.734
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Evaporation from of 1.00 mmol solution of compound in 1:1 mixture of CH3CN (200yl) and CH2Cl2 (200yl)'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             26536
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      80(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_radiation_monochromator  
'double crystal monochromator (Si-111 and Si-113 reflections)'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  
;
Pilatus 6M fast, High Precision 1-Axis Goniostat with Staübli sample changing
robot
;
_diffrn_measurement_method       '360° π scan'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            97809
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_theta_min         0.547
_diffrn_reflns_theta_max         15.734
_diffrn_reflns_theta_full        15.734
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20884
_reflns_number_gt                12848
_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       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20884
_refine_ls_number_parameters     4304
_refine_ls_number_restraints     9819
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1294
_refine_ls_wR_factor_ref         0.4034
_refine_ls_wR_factor_gt          0.3728
_refine_ls_goodness_of_fit_ref   1.649
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0621 0.9682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.6170 1.4863 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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_1 Pd 0.81437(5) 0.55477(3) 0.44263(8) 0.1110(9) Uani 1 1 d . . . . .
Pd2_1 Pd 0.39151(6) 0.58335(4) 0.43401(10) 0.1343(10) Uani 1 1 d . . . . .
Pd3_1 Pd 0.47396(5) 0.55351(3) 0.93370(8) 0.1000(8) Uani 1 1 d . . . . .
Pd4_1 Pd 0.34772(7) 0.79653(4) 0.9081(3) 0.277(3) Uani 1 1 d . . . . .
N11_2 N 0.5001(3) 0.5251(2) 0.3556(6) 0.132(6) Uani 1 1 d D U . . .
N20_2 N 0.7413(3) 0.5034(2) 0.3609(6) 0.149(7) Uani 1 1 d D U . . .
N27_2 N 0.4410(4) 0.5566(2) 0.4118(7) 0.135(7) Uani 1 1 d D U . . .
N29_2 N 0.3865(4) 0.5551(2) 0.4225(7) 0.150(8) Uani 1 1 d D U . . .
N37_2 N 0.8059(4) 0.5273(2) 0.4263(6) 0.117(6) Uani 1 1 d D U . . .
N39_2 N 0.8566(4) 0.5183(2) 0.4488(7) 0.132(7) Uani 1 1 d D U . . .
C1_2 C 0.6083(5) 0.4614(3) 0.3018(9) 0.130(8) Uani 1 1 d D U . . .
H1A_2 H 0.6243 0.4524 0.2898 0.195 Uiso 1 1 calc R U . . .
H1B_2 H 0.6110 0.4630 0.3368 0.195 Uiso 1 1 calc R U . . .
H1C_2 H 0.5870 0.4565 0.2950 0.195 Uiso 1 1 calc R U . . .
C2_2 C 0.6127(4) 0.4806(2) 0.2764(7) 0.130(6) Uani 1 1 d D U . . .
C3_2 C 0.6117(6) 0.4800(3) 0.2204(7) 0.127(7) Uani 1 1 d D U . . .
H3A_2 H 0.6285 0.4713 0.2085 0.152 Uiso 1 1 calc R U . . .
H3AB_2 H 0.5909 0.4749 0.2099 0.152 Uiso 1 1 calc R U . . .
C4_2 C 0.6166(6) 0.4995(3) 0.1978(7) 0.132(7) Uani 1 1 d D U . . .
H4A_2 H 0.5978 0.5028 0.1780 0.158 Uiso 1 1 calc R U . . .
H4AB_2 H 0.6354 0.4992 0.1763 0.158 Uiso 1 1 calc R U . . .
C5_2 C 0.6216(4) 0.5145(2) 0.2378(6) 0.129(6) Uani 1 1 d D U . . .
C6_2 C 0.6263(6) 0.5350(3) 0.2207(10) 0.137(9) Uani 1 1 d D U . . .
H6A_2 H 0.6445 0.5356 0.1986 0.206 Uiso 1 1 calc R U . . .
H6B_2 H 0.6071 0.5393 0.2038 0.206 Uiso 1 1 calc R U . . .
H6C_2 H 0.6303 0.5432 0.2488 0.206 Uiso 1 1 calc R U . . .
C7_2 C 0.5932(4) 0.5132(3) 0.2724(8) 0.123(6) Uani 1 1 d D U . . .
C8_2 C 0.5723(4) 0.5279(2) 0.2811(7) 0.110(6) Uani 1 1 d D U . . .
H8_2 H 0.5757 0.5401 0.2673 0.131 Uiso 1 1 calc R U . . .
C9_2 C 0.5463(3) 0.5244(2) 0.3108(6) 0.113(7) Uani 1 1 d D U . . .
C10_2 C 0.5193(4) 0.5366(2) 0.3252(6) 0.129(8) Uani 1 1 d D U . . .
C12_2 C 0.5124(4) 0.5070(2) 0.3616(6) 0.136(8) Uani 1 1 d D U . . .
C13_2 C 0.5420(4) 0.5067(2) 0.3324(6) 0.121(7) Uani 1 1 d D U . . .
C14_2 C 0.5633(4) 0.4920(2) 0.3239(7) 0.122(7) Uani 1 1 d D U . . .
H14_2 H 0.5605 0.4800 0.3388 0.146 Uiso 1 1 calc R U . . .
C15_2 C 0.5886(5) 0.4954(2) 0.2933(8) 0.123(6) Uani 1 1 d D U . . .
C16_2 C 0.6442(4) 0.4899(3) 0.2909(9) 0.137(7) Uani 1 1 d D U . . .
C17_2 C 0.6664(4) 0.4818(3) 0.3217(9) 0.150(9) Uani 1 1 d D U . . .
H17_2 H 0.6628 0.4698 0.3360 0.180 Uiso 1 1 calc R U . . .
C18_2 C 0.6942(4) 0.4919(2) 0.3307(7) 0.145(9) Uani 1 1 d D U . . .
C19_2 C 0.7216(4) 0.4875(2) 0.3629(7) 0.161(10) Uani 1 1 d D U . . .
C21_2 C 0.7294(4) 0.5174(2) 0.3288(7) 0.154(10) Uani 1 1 d D U . . .
C22_2 C 0.6990(4) 0.5096(2) 0.3102(7) 0.145(9) Uani 1 1 d D U . . .
C23_2 C 0.6766(4) 0.5177(3) 0.2792(8) 0.142(9) Uani 1 1 d D U . . .
H23_2 H 0.6800 0.5299 0.2654 0.170 Uiso 1 1 calc R U . . .
C24_2 C 0.6492(4) 0.5076(3) 0.2693(9) 0.135(7) Uani 1 1 d D U . . .
C25_2 C 0.4703(4) 0.5314(3) 0.3755(7) 0.135(7) Uani 1 1 d D U . . .
C26_2 C 0.4679(5) 0.5492(3) 0.3970(8) 0.136(9) Uani 1 1 d D U . . .
H26_2 H 0.4869 0.5564 0.4011 0.163 Uiso 1 1 calc R U . . .
C28_2 C 0.4137(4) 0.5463(2) 0.4077(7) 0.138(8) Uani 1 1 d D U . . .
C30_2 C 0.3598(4) 0.5454(3) 0.4192(9) 0.169(10) Uani 1 1 d D U . . .
H30_2 H 0.3407 0.5516 0.4289 0.203 Uiso 1 1 calc R U . . .
C31_2 C 0.3573(4) 0.5271(3) 0.4028(10) 0.180(11) Uani 1 1 d D U . . .
H31_2 H 0.3372 0.5210 0.4021 0.216 Uiso 1 1 calc R U . . .
C32_2 C 0.3844(4) 0.5179(3) 0.3876(9) 0.168(10) Uani 1 1 d D U . . .
H32_2 H 0.3834 0.5052 0.3765 0.202 Uiso 1 1 calc R U . . .
C33_2 C 0.4136(4) 0.5277(2) 0.3888(8) 0.142(8) Uani 1 1 d D U . . .
C34_2 C 0.4429(4) 0.5206(3) 0.3714(8) 0.138(8) Uani 1 1 d D U . . .
H34_2 H 0.4439 0.5084 0.3569 0.165 Uiso 1 1 calc R U . . .
C35_2 C 0.7706(4) 0.5060(3) 0.3872(7) 0.139(8) Uani 1 1 d D U . . .
C36_2 C 0.7782(4) 0.5237(3) 0.4062(7) 0.125(8) Uani 1 1 d D U . . .
H36_2 H 0.7628 0.5335 0.4047 0.150 Uiso 1 1 calc R U . . .
C38_2 C 0.8281(3) 0.5132(2) 0.4290(6) 0.125(8) Uani 1 1 d D U . . .
C40_2 C 0.8784(4) 0.5050(3) 0.4524(8) 0.141(9) Uani 1 1 d D U . . .
H40_2 H 0.8984 0.5085 0.4658 0.169 Uiso 1 1 calc R U . . .
C41_2 C 0.8746(5) 0.4864(3) 0.4384(9) 0.160(10) Uani 1 1 d D U . . .
H41_2 H 0.8913 0.4775 0.4427 0.191 Uiso 1 1 calc R U . . .
C42_2 C 0.8463(5) 0.4810(2) 0.4182(9) 0.156(10) Uani 1 1 d D U . . .
H42_2 H 0.8430 0.4683 0.4081 0.187 Uiso 1 1 calc R U . . .
C43_2 C 0.8222(4) 0.4946(2) 0.4125(7) 0.143(8) Uani 1 1 d D U . . .
C44_2 C 0.7925(4) 0.4915(3) 0.3905(8) 0.144(9) Uani 1 1 d D U . . .
H44_2 H 0.7875 0.4794 0.3779 0.173 Uiso 1 1 calc R U . . .
O10A_2 O 0.5132(4) 0.5527(2) 0.3133(7) 0.133(6) Uani 1 1 d D U . . .
O12A_2 O 0.4999(4) 0.4944(2) 0.3851(7) 0.145(7) Uani 1 1 d D U . . .
O19A_2 O 0.7269(5) 0.4730(3) 0.3855(8) 0.181(9) Uani 1 1 d D U . . .
O21A_2 O 0.7420(4) 0.5323(2) 0.3196(7) 0.155(8) Uani 1 1 d D U . . .
N11_3 N 0.4595(3) 0.5908(2) 0.2731(6) 0.128(6) Uani 1 1 d D U . . .
N20_3 N 0.7074(3) 0.5861(2) 0.2811(5) 0.114(6) Uani 1 1 d D U . . .
N27_3 N 0.3945(4) 0.5867(3) 0.3619(6) 0.142(7) Uani 1 1 d D U . . .
N29_3 N 0.3408(4) 0.5805(4) 0.3562(7) 0.212(10) Uani 1 1 d D U . . .
N37_3 N 0.7654(3) 0.5717(2) 0.3742(5) 0.110(6) Uani 1 1 d D U . . .
N39_3 N 0.8158(3) 0.5587(2) 0.3704(5) 0.099(6) Uani 1 1 d D U . . .
C1_3 C 0.5865(6) 0.5831(3) 0.1287(8) 0.120(8) Uani 1 1 d D U . . .
H1A_3 H 0.5677 0.5835 0.1076 0.179 Uiso 1 1 calc R U . . .
H1B_3 H 0.6059 0.5837 0.1089 0.179 Uiso 1 1 calc R U . . .
H1C_3 H 0.5864 0.5713 0.1474 0.179 Uiso 1 1 calc R U . . .
C2_3 C 0.5857(3) 0.6001(2) 0.1635(6) 0.110(5) Uani 1 1 d D U . . .
C3_3 C 0.5854(6) 0.6193(3) 0.1360(7) 0.119(7) Uani 1 1 d D U . . .
H3A_3 H 0.6039 0.6199 0.1138 0.143 Uiso 1 1 calc R U . . .
H3AB_3 H 0.5658 0.6202 0.1163 0.143 Uiso 1 1 calc R U . . .
C4_3 C 0.5868(6) 0.6361(3) 0.1710(7) 0.119(7) Uani 1 1 d D U . . .
H4A_3 H 0.5685 0.6446 0.1651 0.143 Uiso 1 1 calc R U . . .
H4AB_3 H 0.6066 0.6434 0.1652 0.143 Uiso 1 1 calc R U . . .
C5_3 C 0.5862(3) 0.6291(2) 0.2243(7) 0.114(5) Uani 1 1 d D U . . .
C6_3 C 0.5858(6) 0.6454(3) 0.2614(8) 0.124(8) Uani 1 1 d D U . . .
H6A_3 H 0.6052 0.6530 0.2578 0.185 Uiso 1 1 calc R U . . .
H6B_3 H 0.5671 0.6534 0.2558 0.185 Uiso 1 1 calc R U . . .
H6C_3 H 0.5848 0.6402 0.2942 0.185 Uiso 1 1 calc R U . . .
C7_3 C 0.5567(4) 0.6165(3) 0.2274(7) 0.112(6) Uani 1 1 d D U . . .
C8_3 C 0.5306(4) 0.6203(3) 0.2565(8) 0.121(7) Uani 1 1 d D U . . .
H8_3 H 0.5297 0.6315 0.2753 0.145 Uiso 1 1 calc R U . . .
C9_3 C 0.5057(3) 0.6073(2) 0.2576(6) 0.118(7) Uani 1 1 d D U . . .
C10_3 C 0.4761(4) 0.6073(2) 0.2866(6) 0.127(8) Uani 1 1 d D U . . .
C12_3 C 0.4765(4) 0.5802(2) 0.2384(6) 0.126(8) Uani 1 1 d D U . . .
C13_3 C 0.5059(3) 0.5912(2) 0.2285(6) 0.121(7) Uani 1 1 d D U . . .
C14_3 C 0.5311(4) 0.5881(3) 0.1969(7) 0.118(7) Uani 1 1 d D U . . .
H14_3 H 0.5313 0.5774 0.1763 0.141 Uiso 1 1 calc R U . . .
C15_3 C 0.5561(4) 0.6010(3) 0.1956(7) 0.118(6) Uani 1 1 d D U . . .
C16_3 C 0.6143(4) 0.6004(3) 0.1975(7) 0.108(6) Uani 1 1 d D U . . .
C17_3 C 0.6383(4) 0.5869(3) 0.1981(7) 0.104(7) Uani 1 1 d D U . . .
H17_3 H 0.6382 0.5766 0.1759 0.125 Uiso 1 1 calc R U . . .
C18_3 C 0.6629(3) 0.5889(2) 0.2325(6) 0.112(7) Uani 1 1 d D U . . .
C19_3 C 0.6912(4) 0.5771(2) 0.2424(6) 0.108(7) Uani 1 1 d D U . . .
C21_3 C 0.6919(4) 0.6027(2) 0.2957(6) 0.118(8) Uani 1 1 d D U . . .
C22_3 C 0.6635(3) 0.6044(2) 0.2643(6) 0.106(7) Uani 1 1 d D U . . .
C23_3 C 0.6396(4) 0.6181(2) 0.2623(7) 0.112(7) Uani 1 1 d D U . . .
H23_3 H 0.6402 0.6287 0.2834 0.135 Uiso 1 1 calc R U . . .
C24_3 C 0.6149(4) 0.6160(3) 0.2292(8) 0.116(6) Uani 1 1 d D U . . .
C25_3 C 0.4286(4) 0.5864(3) 0.2925(7) 0.134(7) Uani 1 1 d D U . . .
C26_3 C 0.4225(4) 0.5888(3) 0.3413(7) 0.131(8) Uani 1 1 d D U . . .
H26_3 H 0.4399 0.5921 0.3616 0.157 Uiso 1 1 calc R U . . .
C28_3 C 0.3694(4) 0.5819(3) 0.3332(6) 0.174(9) Uani 1 1 d D U . . .
C30_3 C 0.3162(5) 0.5756(5) 0.3295(10) 0.253(13) Uani 1 1 d D U . . .
H30_3 H 0.2961 0.5748 0.3454 0.304 Uiso 1 1 calc R U . . .
C31_3 C 0.3168(5) 0.5716(5) 0.2808(10) 0.270(14) Uani 1 1 d D U . . .
H31_3 H 0.2979 0.5681 0.2641 0.324 Uiso 1 1 calc R U . . .
C32_3 C 0.3452(5) 0.5729(5) 0.2570(8) 0.256(13) Uani 1 1 d D U . . .
H32_3 H 0.3465 0.5702 0.2234 0.307 Uiso 1 1 calc R U . . .
C33_3 C 0.3728(4) 0.5784(4) 0.2831(6) 0.201(10) Uani 1 1 d D U . . .
C34_3 C 0.4034(4) 0.5809(4) 0.2638(8) 0.175(10) Uani 1 1 d D U . . .
H34_3 H 0.4068 0.5788 0.2302 0.210 Uiso 1 1 calc R U . . .
C35_3 C 0.7362(3) 0.5789(2) 0.3025(6) 0.115(7) Uani 1 1 d D U . . .
C36_3 C 0.7395(4) 0.5779(3) 0.3526(7) 0.116(7) Uani 1 1 d D U . . .
H36_3 H 0.7222 0.5819 0.3721 0.139 Uiso 1 1 calc R U . . .
C38_3 C 0.7902(3) 0.5659(2) 0.3461(5) 0.106(7) Uani 1 1 d D U . . .
C40_3 C 0.8398(4) 0.5521(3) 0.3448(7) 0.102(7) Uani 1 1 d D U . . .
H40_3 H 0.8576 0.5472 0.3620 0.123 Uiso 1 1 calc R U . . .
C41_3 C 0.8410(4) 0.5517(3) 0.2950(7) 0.118(8) Uani 1 1 d D U . . .
H41_3 H 0.8589 0.5466 0.2787 0.142 Uiso 1 1 calc R U . . .
C42_3 C 0.8156(4) 0.5589(3) 0.2694(6) 0.128(8) Uani 1 1 d D U . . .
H42_3 H 0.8158 0.5588 0.2350 0.153 Uiso 1 1 calc R U . . .
C43_3 C 0.7893(3) 0.5665(2) 0.2949(5) 0.113(7) Uani 1 1 d D U . . .
C44_3 C 0.7613(4) 0.5732(3) 0.2735(7) 0.117(7) Uani 1 1 d D U . . .
H44_3 H 0.7596 0.5739 0.2392 0.140 Uiso 1 1 calc R U . . .
O10A_3 O 0.4666(4) 0.6188(3) 0.3155(7) 0.153(7) Uani 1 1 d D U . . .
O12A_3 O 0.4682(4) 0.5649(2) 0.2221(6) 0.139(6) Uani 1 1 d D U . . .
O19A_3 O 0.7004(4) 0.5628(2) 0.2227(6) 0.115(6) Uani 1 1 d D U . . .
O21A_3 O 0.7001(4) 0.6129(2) 0.3285(6) 0.147(7) Uani 1 1 d D U . . .
N11_4 N 0.5166(3) 0.6436(2) 0.4538(6) 0.130(6) Uani 1 1 d D U . . .
N20_4 N 0.7684(3) 0.6242(2) 0.4688(6) 0.125(6) Uani 1 1 d D U . . .
N27_4 N 0.4506(4) 0.6103(2) 0.4345(6) 0.124(7) Uani 1 1 d D U . . .
N29_4 N 0.3964(4) 0.6111(2) 0.4487(6) 0.122(6) Uani 1 1 d D U . . .
N37_4 N 0.8198(3) 0.5822(2) 0.4574(6) 0.104(6) Uani 1 1 d D U . . .
N39_4 N 0.8721(4) 0.5761(2) 0.4765(6) 0.121(7) Uani 1 1 d D U . . .
C1_4 C 0.6526(6) 0.6673(4) 0.3502(6) 0.137(8) Uani 1 1 d D U . . .
H1A_4 H 0.6730 0.6718 0.3373 0.206 Uiso 1 1 calc R U . . .
H1B_4 H 0.6505 0.6537 0.3435 0.206 Uiso 1 1 calc R U . . .
H1C_4 H 0.6351 0.6741 0.3348 0.206 Uiso 1 1 calc R U . . .
C2_4 C 0.6516(4) 0.6706(3) 0.4053(6) 0.127(6) Uani 1 1 d D U . . .
C3_4 C 0.6547(6) 0.6917(3) 0.4212(8) 0.133(7) Uani 1 1 d D U . . .
H3A_4 H 0.6748 0.6970 0.4080 0.160 Uiso 1 1 calc R U . . .
H3AB_4 H 0.6368 0.6990 0.4076 0.160 Uiso 1 1 calc R U . . .
C4_4 C 0.6548(6) 0.6937(3) 0.4755(8) 0.137(7) Uani 1 1 d D U . . .
H4A_4 H 0.6374 0.7023 0.4854 0.164 Uiso 1 1 calc R U . . .
H4AB_4 H 0.6753 0.6992 0.4861 0.164 Uiso 1 1 calc R U . . .
C5_4 C 0.6500(4) 0.6741(3) 0.5005(6) 0.131(6) Uani 1 1 d D U . . .
C6_4 C 0.6492(6) 0.6744(4) 0.5563(6) 0.138(8) Uani 1 1 d D U . . .
H6A_4 H 0.6691 0.6799 0.5686 0.206 Uiso 1 1 calc R U . . .
H6B_4 H 0.6311 0.6819 0.5673 0.206 Uiso 1 1 calc R U . . .
H6C_4 H 0.6471 0.6614 0.5684 0.206 Uiso 1 1 calc R U . . .
C7_4 C 0.6198(4) 0.6656(3) 0.4786(6) 0.125(6) Uani 1 1 d D U . . .
C8_4 C 0.5924(4) 0.6611(3) 0.5042(6) 0.125(7) Uani 1 1 d D U . . .
H8_4 H 0.5918 0.6624 0.5385 0.151 Uiso 1 1 calc R U . . .
C9_4 C 0.5658(3) 0.6547(2) 0.4789(6) 0.124(7) Uani 1 1 d D U . . .
C10_4 C 0.5338(4) 0.6488(2) 0.4959(6) 0.129(8) Uani 1 1 d D U . . .
C12_4 C 0.5351(4) 0.6462(2) 0.4120(6) 0.124(8) Uani 1 1 d D U . . .
C13_4 C 0.5666(3) 0.6530(2) 0.4286(6) 0.120(7) Uani 1 1 d D U . . .
C14_4 C 0.5941(4) 0.6575(3) 0.4027(6) 0.127(8) Uani 1 1 d D U . . .
H14_4 H 0.5946 0.6564 0.3684 0.152 Uiso 1 1 calc R U . . .
C15_4 C 0.6206(4) 0.6638(3) 0.4279(6) 0.125(6) Uani 1 1 d D U . . .
C16_4 C 0.6775(5) 0.6596(3) 0.4319(6) 0.121(6) Uani 1 1 d D U . . .
C17_4 C 0.7010(4) 0.6488(3) 0.4099(6) 0.120(7) Uani 1 1 d D U . . .
H17_4 H 0.7008 0.6470 0.3758 0.144 Uiso 1 1 calc R U . . .
C18_4 C 0.7250(3) 0.6406(2) 0.4378(6) 0.116(7) Uani 1 1 d D U . . .
C19_4 C 0.7527(4) 0.6287(2) 0.4242(6) 0.135(8) Uani 1 1 d D U . . .
C21_4 C 0.7525(4) 0.6322(2) 0.5081(6) 0.125(8) Uani 1 1 d D U . . .
C22_4 C 0.7248(3) 0.6427(2) 0.4881(6) 0.122(7) Uani 1 1 d D U . . .
C23_4 C 0.7009(4) 0.6532(3) 0.5099(7) 0.136(8) Uani 1 1 d D U . . .
H23_4 H 0.7007 0.6546 0.5441 0.163 Uiso 1 1 calc R U . . .
C24_4 C 0.6773(5) 0.6617(3) 0.4823(6) 0.128(7) Uani 1 1 d D U . . .
C25_4 C 0.4846(3) 0.6364(3) 0.4542(6) 0.117(7) Uani 1 1 d D U . . .
C26_4 C 0.4784(4) 0.6184(3) 0.4365(7) 0.120(8) Uani 1 1 d D U . . .
H26_4 H 0.4961 0.6114 0.4248 0.144 Uiso 1 1 calc R U . . .
C28_4 C 0.4251(3) 0.6201(2) 0.4519(6) 0.124(7) Uani 1 1 d D U . . .
C30_4 C 0.3712(4) 0.6203(3) 0.4648(8) 0.143(9) Uani 1 1 d D U . . .
H30_4 H 0.3511 0.6142 0.4627 0.171 Uiso 1 1 calc R U . . .
C31_4 C 0.3718(4) 0.6383(3) 0.4845(9) 0.150(9) Uani 1 1 d D U . . .
H31_4 H 0.3528 0.6441 0.4955 0.180 Uiso 1 1 calc R U . . .
C32_4 C 0.4005(4) 0.6477(3) 0.4879(8) 0.140(9) Uani 1 1 d D U . . .
H32_4 H 0.4014 0.6601 0.5012 0.169 Uiso 1 1 calc R U . . .
C33_4 C 0.4284(3) 0.6385(2) 0.4713(7) 0.124(7) Uani 1 1 d D U . . .
C34_4 C 0.4590(4) 0.6467(3) 0.4718(8) 0.132(8) Uani 1 1 d D U . . .
H34_4 H 0.4621 0.6591 0.4841 0.158 Uiso 1 1 calc R U . . .
C35_4 C 0.7970(4) 0.6130(2) 0.4700(6) 0.120(7) Uani 1 1 d D U . . .
C36_4 C 0.7957(4) 0.5941(3) 0.4568(7) 0.114(7) Uani 1 1 d D U . . .
H36_4 H 0.7757 0.5894 0.4465 0.137 Uiso 1 1 calc R U . . .
C38_4 C 0.8483(3) 0.5891(2) 0.4733(6) 0.108(7) Uani 1 1 d D U . . .
C40_4 C 0.8999(4) 0.5822(3) 0.4933(7) 0.121(8) Uani 1 1 d D U . . .
H40_4 H 0.9164 0.5731 0.4965 0.145 Uiso 1 1 calc R U . . .
C41_4 C 0.9068(4) 0.6004(3) 0.5063(8) 0.131(8) Uani 1 1 d D U . . .
H41_4 H 0.9275 0.6037 0.5172 0.157 Uiso 1 1 calc R U . . .
C42_4 C 0.8832(4) 0.6138(3) 0.5035(8) 0.136(8) Uani 1 1 d D U . . .
H42_4 H 0.8873 0.6266 0.5124 0.163 Uiso 1 1 calc R U . . .
C43_4 C 0.8526(3) 0.60829(19) 0.4869(7) 0.121(7) Uani 1 1 d D U . . .
C44_4 C 0.8259(4) 0.6206(3) 0.4848(7) 0.121(8) Uani 1 1 d D U . . .
H44_4 H 0.8278 0.6335 0.4933 0.145 Uiso 1 1 calc R U . . .
O10A_4 O 0.5227(4) 0.6483(3) 0.5364(6) 0.150(7) Uani 1 1 d D U . . .
O12A_4 O 0.5257(4) 0.6439(3) 0.3710(6) 0.146(7) Uani 1 1 d D U . . .
O19A_4 O 0.7623(4) 0.6239(3) 0.3844(6) 0.145(7) Uani 1 1 d D U . . .
O21A_4 O 0.7612(4) 0.6307(3) 0.5500(6) 0.136(7) Uani 1 1 d D U . . .
N11_5 N 0.4550(3) 0.5854(2) 0.5989(6) 0.133(6) Uani 1 1 d D U . . .
N20_5 N 0.6990(3) 0.5739(3) 0.5969(6) 0.159(7) Uani 1 1 d D U . . .
N27_5 N 0.3938(4) 0.5788(3) 0.5061(6) 0.144(7) Uani 1 1 d D U . . .
N29_5 N 0.3406(4) 0.5708(3) 0.5067(7) 0.173(8) Uani 1 1 d D U . . .
N37_5 N 0.7603(3) 0.5611(3) 0.5070(5) 0.122(7) Uani 1 1 d D U . . .
N39_5 N 0.8111(3) 0.5489(3) 0.5139(6) 0.127(7) Uani 1 1 d D U . . .
C1_5 C 0.5840(6) 0.6375(3) 0.6198(10) 0.152(9) Uani 1 1 d D U . . .
H1A_5 H 0.6040 0.6444 0.6240 0.228 Uiso 1 1 calc R U . . .
H1B_5 H 0.5828 0.6325 0.5867 0.228 Uiso 1 1 calc R U . . .
H1C_5 H 0.5660 0.6460 0.6256 0.228 Uiso 1 1 calc R U . . .
C2_5 C 0.5827(4) 0.6209(2) 0.6561(7) 0.139(6) Uani 1 1 d D U . . .
C3_5 C 0.5830(7) 0.6267(3) 0.7101(8) 0.149(8) Uani 1 1 d D U . . .
H3A_5 H 0.6029 0.6336 0.7173 0.179 Uiso 1 1 calc R U . . .
H3AB_5 H 0.5649 0.6353 0.7166 0.179 Uiso 1 1 calc R U . . .
C4_5 C 0.5807(7) 0.6094(3) 0.7430(8) 0.161(8) Uani 1 1 d D U . . .
H4A_5 H 0.5615 0.6106 0.7636 0.193 Uiso 1 1 calc R U . . .
H4AB_5 H 0.5996 0.6091 0.7646 0.193 Uiso 1 1 calc R U . . .
C5_5 C 0.5790(4) 0.5908(3) 0.7142(6) 0.147(6) Uani 1 1 d D U . . .
C6_5 C 0.5773(6) 0.5725(4) 0.7443(10) 0.174(10) Uani 1 1 d D U . . .
H6A_5 H 0.5958 0.5718 0.7658 0.261 Uiso 1 1 calc R U . . .
H6B_5 H 0.5577 0.5726 0.7638 0.261 Uiso 1 1 calc R U . . .
H6C_5 H 0.5772 0.5616 0.7226 0.261 Uiso 1 1 calc R U . . .
C7_5 C 0.5511(4) 0.5933(3) 0.6794(8) 0.138(7) Uani 1 1 d D U . . .
C8_5 C 0.5264(4) 0.5804(3) 0.6748(7) 0.125(7) Uani 1 1 d D U . . .
H8_5 H 0.5266 0.5689 0.6928 0.151 Uiso 1 1 calc R U . . .
C9_5 C 0.5012(3) 0.5845(2) 0.6433(6) 0.119(7) Uani 1 1 d D U . . .
C10_5 C 0.4722(4) 0.5737(2) 0.6316(6) 0.126(8) Uani 1 1 d D U . . .
C12_5 C 0.4716(4) 0.6023(2) 0.5883(6) 0.131(8) Uani 1 1 d D U . . .
C13_5 C 0.5013(3) 0.6014(2) 0.6173(6) 0.125(7) Uani 1 1 d D U . . .
C14_5 C 0.5268(4) 0.6140(3) 0.6204(7) 0.132(8) Uani 1 1 d D U . . .
H14_5 H 0.5269 0.6254 0.6020 0.158 Uiso 1 1 calc R U . . .
C15_5 C 0.5520(4) 0.6096(3) 0.6510(8) 0.135(7) Uani 1 1 d D U . . .
C16_5 C 0.6092(5) 0.6063(3) 0.6486(8) 0.143(7) Uani 1 1 d D U . . .
C17_5 C 0.6345(5) 0.6082(3) 0.6163(8) 0.153(9) Uani 1 1 d D U . . .
H17_5 H 0.6364 0.6191 0.5963 0.183 Uiso 1 1 calc R U . . .
C18_5 C 0.6569(4) 0.5937(2) 0.6143(6) 0.146(8) Uani 1 1 d D U . . .
C19_5 C 0.6857(4) 0.5914(3) 0.5838(6) 0.148(9) Uani 1 1 d D U . . .
C21_5 C 0.6811(4) 0.5648(2) 0.6333(7) 0.157(9) Uani 1 1 d D U . . .
C22_5 C 0.6542(4) 0.5777(3) 0.6437(6) 0.150(8) Uani 1 1 d D U . . .
C23_5 C 0.6293(4) 0.5760(3) 0.6772(7) 0.146(8) Uani 1 1 d D U . . .
H23_5 H 0.6270 0.5649 0.6965 0.175 Uiso 1 1 calc R U . . .
C24_5 C 0.6082(5) 0.5910(3) 0.6810(8) 0.148(7) Uani 1 1 d D U . . .
C25_5 C 0.4246(4) 0.5809(2) 0.5780(7) 0.135(7) Uani 1 1 d D U . . .
C26_5 C 0.4209(5) 0.5821(3) 0.5279(7) 0.137(8) Uani 1 1 d D U . . .
H26_5 H 0.4388 0.5856 0.5088 0.165 Uiso 1 1 calc R U . . .
C28_5 C 0.3677(4) 0.5738(3) 0.5326(6) 0.157(8) Uani 1 1 d D U . . .
C30_5 C 0.3151(4) 0.5660(4) 0.5318(9) 0.202(11) Uani 1 1 d D U . . .
H30_5 H 0.2960 0.5637 0.5141 0.243 Uiso 1 1 calc R U . . .
C31_5 C 0.3138(5) 0.5639(4) 0.5811(9) 0.207(11) Uani 1 1 d D U . . .
H31_5 H 0.2944 0.5605 0.5964 0.248 Uiso 1 1 calc R U . . .
C32_5 C 0.3407(5) 0.5669(4) 0.6080(7) 0.193(11) Uani 1 1 d D U . . .
H32_5 H 0.3403 0.5656 0.6422 0.232 Uiso 1 1 calc R U . . .
C33_5 C 0.3691(4) 0.5721(3) 0.5837(6) 0.170(9) Uani 1 1 d D U . . .
C34_5 C 0.3986(4) 0.5758(3) 0.6061(8) 0.152(9) Uani 1 1 d D U . . .
H34_5 H 0.4007 0.5748 0.6402 0.183 Uiso 1 1 calc R U . . .
C35_5 C 0.7279(4) 0.5662(3) 0.5769(7) 0.151(8) Uani 1 1 d D U . . .
C36_5 C 0.7337(4) 0.5667(3) 0.5274(7) 0.145(9) Uani 1 1 d D U . . .
H36_5 H 0.7174 0.5715 0.5070 0.174 Uiso 1 1 calc R U . . .
C38_5 C 0.7834(3) 0.5539(2) 0.5364(5) 0.122(7) Uani 1 1 d D U . . .
C40_5 C 0.8342(4) 0.5421(3) 0.5410(7) 0.132(9) Uani 1 1 d D U . . .
H40_5 H 0.8535 0.5387 0.5255 0.159 Uiso 1 1 calc R U . . .
C41_5 C 0.8323(4) 0.5396(3) 0.5901(8) 0.148(9) Uani 1 1 d D U . . .
H41_5 H 0.8498 0.5343 0.6074 0.177 Uiso 1 1 calc R U . . .
C42_5 C 0.8051(4) 0.5446(3) 0.6140(6) 0.151(9) Uani 1 1 d D U . . .
H42_5 H 0.8035 0.5431 0.6481 0.181 Uiso 1 1 calc R U . . .
C43_5 C 0.7794(4) 0.5522(3) 0.5871(5) 0.132(8) Uani 1 1 d D U . . .
C44_5 C 0.7509(4) 0.5588(3) 0.6075(8) 0.145(9) Uani 1 1 d D U . . .
H44_5 H 0.7475 0.5582 0.6414 0.173 Uiso 1 1 calc R U . . .
O10A_5 O 0.4632(4) 0.5580(2) 0.6442(6) 0.128(6) Uani 1 1 d D U . . .
O12A_5 O 0.4618(4) 0.6144(2) 0.5607(6) 0.132(6) Uani 1 1 d D U . . .
O19A_5 O 0.6969(4) 0.6019(3) 0.5537(7) 0.173(9) Uani 1 1 d D U . . .
O21A_5 O 0.6871(5) 0.5494(3) 0.6515(8) 0.187(9) Uani 1 1 d D U . . .
N11_6 N 0.3995(4) 0.7311(3) 0.7518(9) 0.297(11) Uani 1 1 d D U . . .
N20_6 N 0.4671(4) 0.58939(18) 0.7657(5) 0.114(6) Uani 1 1 d D U . . .
N27_6 N 0.3688(6) 0.7657(3) 0.8402(9) 0.311(12) Uani 1 1 d D U . . .
N29_6 N 0.3451(6) 0.7949(3) 0.8338(11) 0.311(13) Uani 1 1 d D U . . .
N37_6 N 0.4703(4) 0.55316(19) 0.8596(5) 0.091(5) Uani 1 1 d D U . . .
N39_6 N 0.4774(4) 0.5208(2) 0.8599(5) 0.112(6) Uani 1 1 d D U . . .
C1_6 C 0.4156(6) 0.6557(3) 0.6168(11) 0.171(10) Uani 1 1 d D U . . .
H1A_6 H 0.4104 0.6661 0.5947 0.256 Uiso 1 1 calc R U . . .
H1B_6 H 0.4194 0.6441 0.5980 0.256 Uiso 1 1 calc R U . . .
H1C_6 H 0.3978 0.6537 0.6392 0.256 Uiso 1 1 calc R U . . .
C2_6 C 0.4457(5) 0.6607(2) 0.6455(7) 0.168(7) Uani 1 1 d D U . . .
C3_6 C 0.4753(6) 0.6649(4) 0.6137(9) 0.183(8) Uani 1 1 d D U . . .
H3A_6 H 0.4811 0.6534 0.5952 0.220 Uiso 1 1 calc R U . . .
H3AB_6 H 0.4700 0.6750 0.5903 0.220 Uiso 1 1 calc R U . . .
C4_6 C 0.5034(6) 0.6711(4) 0.6441(9) 0.178(8) Uani 1 1 d D U . . .
H4A_6 H 0.5092 0.6842 0.6356 0.214 Uiso 1 1 calc R U . . .
H4AB_6 H 0.5219 0.6629 0.6367 0.214 Uiso 1 1 calc R U . . .
C5_6 C 0.4961(4) 0.6699(2) 0.6991(8) 0.172(7) Uani 1 1 d D U . . .
C6_6 C 0.5232(6) 0.6751(3) 0.7344(11) 0.171(10) Uani 1 1 d D U . . .
H6A_6 H 0.5312 0.6877 0.7268 0.257 Uiso 1 1 calc R U . . .
H6B_6 H 0.5150 0.6749 0.7677 0.257 Uiso 1 1 calc R U . . .
H6C_6 H 0.5405 0.6658 0.7312 0.257 Uiso 1 1 calc R U . . .
C7_6 C 0.4682(5) 0.6836(3) 0.7033(10) 0.183(8) Uani 1 1 d D U . . .
C8_6 C 0.4669(5) 0.6984(3) 0.7361(11) 0.215(11) Uani 1 1 d D U . . .
H8_6 H 0.4843 0.7011 0.7571 0.258 Uiso 1 1 calc R U . . .
C9_6 C 0.4392(4) 0.7093(3) 0.7372(8) 0.240(11) Uani 1 1 d D U . . .
C10_6 C 0.4305(5) 0.7259(3) 0.7671(9) 0.280(13) Uani 1 1 d D U . . .
C12_6 C 0.3883(4) 0.7192(3) 0.7148(9) 0.268(13) Uani 1 1 d D U . . .
C13_6 C 0.4141(4) 0.7053(3) 0.7059(8) 0.237(11) Uani 1 1 d D U . . .
C14_6 C 0.4150(5) 0.6900(3) 0.6740(10) 0.218(11) Uani 1 1 d D U . . .
H14_6 H 0.3983 0.6877 0.6515 0.262 Uiso 1 1 calc R U . . .
C15_6 C 0.4413(5) 0.6782(3) 0.6767(10) 0.180(8) Uani 1 1 d D U . . .
C16_6 C 0.4558(5) 0.6453(3) 0.6810(9) 0.150(7) Uani 1 1 d D U . . .
C17_6 C 0.4417(5) 0.6277(2) 0.6850(8) 0.125(8) Uani 1 1 d D U . . .
H17_6 H 0.4238 0.6243 0.6658 0.150 Uiso 1 1 calc R U . . .
C18_6 C 0.4547(4) 0.6150(2) 0.7183(6) 0.114(7) Uani 1 1 d D U . . .
C19_6 C 0.4457(4) 0.5953(2) 0.7302(6) 0.109(7) Uani 1 1 d D U . . .
C21_6 C 0.4894(4) 0.6036(2) 0.7778(6) 0.111(7) Uani 1 1 d D U . . .
C22_6 C 0.4810(4) 0.6199(2) 0.7466(6) 0.115(7) Uani 1 1 d D U . . .
C23_6 C 0.4950(5) 0.6377(2) 0.7416(8) 0.140(8) Uani 1 1 d D U . . .
H23_6 H 0.5129 0.6411 0.7606 0.168 Uiso 1 1 calc R U . . .
C24_6 C 0.4822(5) 0.6503(3) 0.7085(9) 0.154(8) Uani 1 1 d D U . . .
C25_6 C 0.3828(5) 0.7473(3) 0.7706(10) 0.306(12) Uani 1 1 d D U . . .
C26_6 C 0.3812(6) 0.7507(3) 0.8197(10) 0.310(13) Uani 1 1 d D U . . .
H26_6 H 0.3899 0.7413 0.8406 0.372 Uiso 1 1 calc R U . . .
C28_6 C 0.3561(5) 0.7792(3) 0.8107(9) 0.299(12) Uani 1 1 d D U . . .
C30_6 C 0.3332(5) 0.8084(3) 0.8057(14) 0.300(14) Uani 1 1 d D U . . .
H30_6 H 0.3259 0.8196 0.8210 0.360 Uiso 1 1 calc R U . . .
C31_6 C 0.3304(6) 0.8074(3) 0.7561(14) 0.298(14) Uani 1 1 d D U . . .
H31_6 H 0.3211 0.8175 0.7386 0.358 Uiso 1 1 calc R U . . .
C32_6 C 0.3413(6) 0.7916(3) 0.7321(11) 0.304(14) Uani 1 1 d D U . . .
H32_6 H 0.3396 0.7906 0.6979 0.365 Uiso 1 1 calc R U . . .
C33_6 C 0.3551(5) 0.7770(3) 0.7598(9) 0.306(13) Uani 1 1 d D U . . .
C34_6 C 0.3692(6) 0.7606(3) 0.7398(11) 0.308(13) Uani 1 1 d D U . . .
H34_6 H 0.3694 0.7587 0.7058 0.369 Uiso 1 1 calc R U . . .
C35_6 C 0.4682(4) 0.5710(2) 0.7875(6) 0.100(6) Uani 1 1 d D U . . .
C36_6 C 0.4665(4) 0.5693(2) 0.8375(6) 0.107(7) Uani 1 1 d D U . . .
H36_6 H 0.4623 0.5803 0.8562 0.128 Uiso 1 1 calc R U . . .
C38_6 C 0.4753(4) 0.53707(19) 0.8338(5) 0.097(6) Uani 1 1 d D U . . .
C40_6 C 0.4821(5) 0.5049(2) 0.8360(7) 0.113(7) Uani 1 1 d D U . . .
H40_6 H 0.4828 0.4934 0.8541 0.136 Uiso 1 1 calc R U . . .
C41_6 C 0.4860(5) 0.5036(2) 0.7865(7) 0.112(7) Uani 1 1 d D U . . .
H41_6 H 0.4902 0.4918 0.7714 0.134 Uiso 1 1 calc R U . . .
C42_6 C 0.4838(4) 0.5199(2) 0.7596(6) 0.102(7) Uani 1 1 d D U . . .
H42_6 H 0.4865 0.5194 0.7254 0.122 Uiso 1 1 calc R U . . .
C43_6 C 0.4777(4) 0.5372(2) 0.7825(5) 0.094(6) Uani 1 1 d D U . . .
C44_6 C 0.4735(4) 0.5548(2) 0.7602(7) 0.101(7) Uani 1 1 d D U . . .
H44_6 H 0.4741 0.5557 0.7259 0.121 Uiso 1 1 calc R U . . .
O10A_6 O 0.4462(6) 0.7342(3) 0.7977(11) 0.286(14) Uani 1 1 d D U . . .
O12A_6 O 0.3625(5) 0.7202(3) 0.6948(13) 0.309(17) Uani 1 1 d D U . . .
O19A_6 O 0.4251(4) 0.5853(2) 0.7131(7) 0.149(7) Uani 1 1 d D U . . .
O21A_6 O 0.5105(3) 0.6016(2) 0.8077(6) 0.114(5) Uani 1 1 d D U . . .
N11_7 N 0.4719(4) 0.7798(2) 0.8851(7) 0.164(7) Uani 1 1 d D U . . .
N20_7 N 0.5504(3) 0.63722(17) 0.9070(6) 0.116(6) Uani 1 1 d D U . . .
N27_7 N 0.3942(4) 0.8033(2) 0.8961(8) 0.155(8) Uani 1 1 d D U . . .
N29_7 N 0.3766(3) 0.8335(2) 0.8806(8) 0.147(8) Uani 1 1 d D U . . .
N37_7 N 0.5079(3) 0.59274(19) 0.9310(6) 0.092(6) Uani 1 1 d D U . . .
N39_7 N 0.5211(3) 0.56121(18) 0.9229(5) 0.088(5) Uani 1 1 d D U . . .
C1_7 C 0.5780(7) 0.7192(4) 0.8019(7) 0.177(10) Uani 1 1 d D U . . .
H1A_7 H 0.5827 0.7318 0.7890 0.265 Uiso 1 1 calc R U . . .
H1B_7 H 0.5950 0.7104 0.7926 0.265 Uiso 1 1 calc R U . . .
H1C_7 H 0.5577 0.7147 0.7886 0.265 Uiso 1 1 calc R U . . .
C2_7 C 0.5757(5) 0.7202(2) 0.8576(7) 0.166(7) Uani 1 1 d D U . . .
C3_7 C 0.6063(5) 0.7260(4) 0.8851(10) 0.171(8) Uani 1 1 d D U . . .
H3A_7 H 0.6232 0.7166 0.8783 0.205 Uiso 1 1 calc R U . . .
H3AB_7 H 0.6137 0.7384 0.8727 0.205 Uiso 1 1 calc R U . . .
C4_7 C 0.6016(5) 0.7274(4) 0.9395(10) 0.177(9) Uani 1 1 d D U . . .
H4A_7 H 0.6053 0.7406 0.9501 0.213 Uiso 1 1 calc R U . . .
H4AB_7 H 0.6173 0.7192 0.9561 0.213 Uiso 1 1 calc R U . . .
C5_7 C 0.5676(5) 0.7212(2) 0.9537(7) 0.164(7) Uani 1 1 d D U . . .
C6_7 C 0.5579(7) 0.7210(4) 1.0075(8) 0.187(10) Uani 1 1 d D U . . .
H6A_7 H 0.5728 0.7131 1.0258 0.281 Uiso 1 1 calc R U . . .
H6B_7 H 0.5584 0.7339 1.0204 0.281 Uiso 1 1 calc R U . . .
H6C_7 H 0.5363 0.7158 1.0106 0.281 Uiso 1 1 calc R U . . .
C7_7 C 0.5447(5) 0.7335(3) 0.9243(7) 0.162(7) Uani 1 1 d D U . . .
C8_7 C 0.5216(5) 0.7446(3) 0.9459(7) 0.162(8) Uani 1 1 d D U . . .
H8_7 H 0.5173 0.7438 0.9796 0.195 Uiso 1 1 calc R U . . .
C9_7 C 0.5048(4) 0.7569(2) 0.9162(7) 0.166(8) Uani 1 1 d D U . . .
C10_7 C 0.4798(4) 0.7708(2) 0.9287(7) 0.179(10) Uani 1 1 d D U . . .
C12_7 C 0.4895(4) 0.7726(2) 0.8457(7) 0.172(9) Uani 1 1 d D U . . .
C13_7 C 0.5102(4) 0.7577(2) 0.8664(7) 0.160(8) Uani 1 1 d D U . . .
C14_7 C 0.5322(5) 0.7457(3) 0.8447(7) 0.158(8) Uani 1 1 d D U . . .
H14_7 H 0.5356 0.7460 0.8107 0.190 Uiso 1 1 calc R U . . .
C15_7 C 0.5489(5) 0.7332(3) 0.8742(7) 0.156(7) Uani 1 1 d D U . . .
C16_7 C 0.5683(6) 0.7010(2) 0.8806(7) 0.154(7) Uani 1 1 d D U . . .
C17_7 C 0.5671(6) 0.6841(2) 0.8554(7) 0.150(8) Uani 1 1 d D U . . .
H17_7 H 0.5704 0.6837 0.8214 0.180 Uiso 1 1 calc R U . . .
C18_7 C 0.5608(4) 0.66758(19) 0.8814(6) 0.125(7) Uani 1 1 d D U . . .
C19_7 C 0.5575(4) 0.6478(2) 0.8651(6) 0.129(8) Uani 1 1 d D U . . .
C21_7 C 0.5493(4) 0.6489(2) 0.9487(6) 0.126(7) Uani 1 1 d D U . . .
C22_7 C 0.5559(4) 0.66826(19) 0.9313(6) 0.135(7) Uani 1 1 d D U . . .
C23_7 C 0.5577(5) 0.6854(2) 0.9566(7) 0.147(8) Uani 1 1 d D U . . .
H23_7 H 0.5541 0.6858 0.9906 0.177 Uiso 1 1 calc R U . . .
C24_7 C 0.5648(6) 0.7016(2) 0.9308(7) 0.153(7) Uani 1 1 d D U . . .
C25_7 C 0.4485(4) 0.7946(2) 0.8831(7) 0.154(8) Uani 1 1 d D U . . .
C26_7 C 0.4170(4) 0.7906(3) 0.8962(9) 0.158(10) Uani 1 1 d D U . . .
H26_7 H 0.4119 0.7780 0.9056 0.189 Uiso 1 1 calc R U . . .
C28_7 C 0.4015(3) 0.8212(2) 0.8814(7) 0.154(9) Uani 1 1 d D U . . .
C30_7 C 0.3824(5) 0.8508(2) 0.8652(8) 0.139(9) Uani 1 1 d D U . . .
H30_7 H 0.3651 0.8595 0.8647 0.166 Uiso 1 1 calc R U . . .
C31_7 C 0.4118(5) 0.8573(2) 0.8499(8) 0.133(9) Uani 1 1 d D U . . .
H31_7 H 0.4143 0.8700 0.8388 0.160 Uiso 1 1 calc R U . . .
C32_7 C 0.4373(4) 0.8453(2) 0.8508(8) 0.133(8) Uani 1 1 d D U . . .
H32_7 H 0.4578 0.8494 0.8406 0.160 Uiso 1 1 calc R U . . .
C33_7 C 0.4327(3) 0.8266(2) 0.8672(8) 0.148(8) Uani 1 1 d D U . . .
C34_7 C 0.4572(5) 0.8127(2) 0.8687(9) 0.144(9) Uani 1 1 d D U . . .
H34_7 H 0.4785 0.8157 0.8602 0.173 Uiso 1 1 calc R U . . .
C35_7 C 0.5441(4) 0.61725(18) 0.9079(6) 0.105(7) Uani 1 1 d D U . . .
C36_7 C 0.5157(4) 0.6105(2) 0.9271(7) 0.096(7) Uani 1 1 d D U . . .
H36_7 H 0.5008 0.6196 0.9384 0.115 Uiso 1 1 calc R U . . .
C38_7 C 0.5295(3) 0.57964(18) 0.9159(5) 0.085(6) Uani 1 1 d D U . . .
C40_7 C 0.5414(4) 0.5481(2) 0.9095(7) 0.102(7) Uani 1 1 d D U . . .
H40_7 H 0.5356 0.5352 0.9142 0.122 Uiso 1 1 calc R U . . .
C41_7 C 0.5706(4) 0.5517(2) 0.8890(7) 0.099(7) Uani 1 1 d D U . . .
H41_7 H 0.5843 0.5416 0.8802 0.118 Uiso 1 1 calc R U . . .
C42_7 C 0.5798(4) 0.5699(2) 0.8813(7) 0.102(7) Uani 1 1 d D U . . .
H42_7 H 0.5999 0.5726 0.8671 0.122 Uiso 1 1 calc R U . . .
C43_7 C 0.5590(3) 0.58476(19) 0.8949(6) 0.096(6) Uani 1 1 d D U . . .
C44_7 C 0.5664(4) 0.6042(2) 0.8914(7) 0.106(7) Uani 1 1 d D U . . .
H44_7 H 0.5861 0.6082 0.8780 0.128 Uiso 1 1 calc R U . . .
O10A_7 O 0.4673(6) 0.7742(3) 0.9673(8) 0.219(11) Uani 1 1 d D U . . .
O12A_7 O 0.4872(5) 0.7783(3) 0.8040(7) 0.188(8) Uani 1 1 d D U . . .
O19A_7 O 0.5594(5) 0.6410(2) 0.8244(6) 0.144(7) Uani 1 1 d D U . . .
O21A_7 O 0.5441(5) 0.6430(2) 0.9895(6) 0.158(7) Uani 1 1 d D U . . .
N11_8 N 0.4066(4) 0.7355(2) 1.0692(8) 0.237(10) Uani 1 1 d D U . . .
N20_8 N 0.4751(3) 0.59505(17) 1.0962(5) 0.098(5) Uani 1 1 d D U . . .
N27_8 N 0.3746(5) 0.7690(3) 0.9797(8) 0.261(11) Uani 1 1 d D U . . .
N29_8 N 0.3513(6) 0.7985(3) 0.9862(11) 0.295(13) Uani 1 1 d D U . . .
N37_8 N 0.4745(4) 0.55635(18) 1.0078(5) 0.088(5) Uani 1 1 d D U . . .
N39_8 N 0.4695(4) 0.52400(19) 1.0133(5) 0.091(5) Uani 1 1 d D U . . .
C1_8 C 0.5321(5) 0.6812(4) 1.0988(10) 0.155(9) Uani 1 1 d D U . . .
H1A_8 H 0.5395 0.6944 1.1008 0.232 Uiso 1 1 calc R U . . .
H1B_8 H 0.5499 0.6727 1.1057 0.232 Uiso 1 1 calc R U . . .
H1C_8 H 0.5240 0.6787 1.0662 0.232 Uiso 1 1 calc R U . . .
C2_8 C 0.5055(4) 0.6780(2) 1.1361(8) 0.150(6) Uani 1 1 d D U . . .
C3_8 C 0.5148(6) 0.6819(4) 1.1894(8) 0.161(8) Uani 1 1 d D U . . .
H3A_8 H 0.5329 0.6737 1.1987 0.194 Uiso 1 1 calc R U . . .
H3AB_8 H 0.5215 0.6952 1.1930 0.194 Uiso 1 1 calc R U . . .
C4_8 C 0.4863(6) 0.6779(4) 1.2229(9) 0.169(8) Uani 1 1 d D U . . .
H4A_8 H 0.4813 0.6895 1.2414 0.203 Uiso 1 1 calc R U . . .
H4AB_8 H 0.4924 0.6680 1.2464 0.203 Uiso 1 1 calc R U . . .
C5_8 C 0.4562(5) 0.6715(2) 1.1953(7) 0.158(6) Uani 1 1 d D U . . .
C6_8 C 0.4266(6) 0.6671(4) 1.2263(10) 0.177(10) Uani 1 1 d D U . . .
H6A_8 H 0.4316 0.6571 1.2496 0.265 Uiso 1 1 calc R U . . .
H6B_8 H 0.4200 0.6785 1.2437 0.265 Uiso 1 1 calc R U . . .
H6C_8 H 0.4092 0.6629 1.2052 0.265 Uiso 1 1 calc R U . . .
C7_8 C 0.4506(5) 0.6869(3) 1.1579(8) 0.155(7) Uani 1 1 d D U . . .
C8_8 C 0.4227(5) 0.6973(3) 1.1549(9) 0.178(9) Uani 1 1 d D U . . .
H8_8 H 0.4055 0.6951 1.1766 0.213 Uiso 1 1 calc R U . . .
C9_8 C 0.4209(4) 0.7109(2) 1.1187(7) 0.191(9) Uani 1 1 d D U . . .
C10_8 C 0.3953(4) 0.7248(3) 1.1079(8) 0.223(11) Uani 1 1 d D U . . .
C12_8 C 0.4370(5) 0.7295(3) 1.0537(7) 0.221(11) Uani 1 1 d D U . . .
C13_8 C 0.4458(4) 0.7138(3) 1.0862(7) 0.194(10) Uani 1 1 d D U . . .
C14_8 C 0.4738(4) 0.7031(3) 1.0887(8) 0.167(9) Uani 1 1 d D U . . .
H14_8 H 0.4907 0.7049 1.0664 0.200 Uiso 1 1 calc R U . . .
C15_8 C 0.4757(4) 0.6897(3) 1.1254(9) 0.155(7) Uani 1 1 d D U . . .
C16_8 C 0.4929(5) 0.6578(2) 1.1350(8) 0.132(7) Uani 1 1 d D U . . .
C17_8 C 0.5053(5) 0.6435(2) 1.1059(8) 0.117(7) Uani 1 1 d D U . . .
H17_8 H 0.5231 0.6458 1.0855 0.140 Uiso 1 1 calc R U . . .
C18_8 C 0.4908(4) 0.62570(19) 1.1077(6) 0.109(7) Uani 1 1 d D U . . .
C19_8 C 0.4979(4) 0.6081(2) 1.0807(6) 0.108(7) Uani 1 1 d D U . . .
C21_8 C 0.4544(4) 0.6026(2) 1.1314(6) 0.105(7) Uani 1 1 d D U . . .
C22_8 C 0.4646(4) 0.62241(19) 1.1376(6) 0.108(7) Uani 1 1 d D U . . .
C23_8 C 0.4520(5) 0.6369(2) 1.1657(7) 0.131(8) Uani 1 1 d D U . . .
H23_8 H 0.4338 0.6348 1.1854 0.157 Uiso 1 1 calc R U . . .
C24_8 C 0.4664(5) 0.6545(2) 1.1645(9) 0.142(7) Uani 1 1 d D U . . .
C25_8 C 0.3902(4) 0.7514(3) 1.0487(9) 0.241(10) Uani 1 1 d D U . . .
C26_8 C 0.3878(5) 0.7540(3) 0.9994(9) 0.237(11) Uani 1 1 d D U . . .
H26_8 H 0.3961 0.7445 0.9786 0.284 Uiso 1 1 calc R U . . .
C28_8 C 0.3625(5) 0.7828(3) 1.0091(9) 0.264(12) Uani 1 1 d D U . . .
C30_8 C 0.3406(5) 0.8126(3) 1.0130(13) 0.241(12) Uani 1 1 d D U . . .
H30_8 H 0.3327 0.8235 0.9967 0.290 Uiso 1 1 calc R U . . .
C31_8 C 0.3399(6) 0.8125(3) 1.0629(14) 0.259(13) Uani 1 1 d D U . . .
H31_8 H 0.3318 0.8231 1.0802 0.311 Uiso 1 1 calc R U . . .
C32_8 C 0.3514(6) 0.7969(3) 1.0869(11) 0.254(12) Uani 1 1 d D U . . .
H32_8 H 0.3515 0.7967 1.1213 0.305 Uiso 1 1 calc R U . . .
C33_8 C 0.3630(5) 0.7813(3) 1.0602(8) 0.254(11) Uani 1 1 d D U . . .
C34_8 C 0.3772(5) 0.7650(3) 1.0790(10) 0.242(11) Uani 1 1 d D U . . .
H34_8 H 0.3780 0.7633 1.1130 0.290 Uiso 1 1 calc R U . . .
C35_8 C 0.4721(4) 0.57630(19) 1.0767(6) 0.086(6) Uani 1 1 d D U . . .
C36_8 C 0.4753(4) 0.5733(2) 1.0274(6) 0.092(6) Uani 1 1 d D U . . .
H36_8 H 0.4783 0.5839 1.0068 0.111 Uiso 1 1 calc R U . . .
C38_8 C 0.4696(4) 0.54101(18) 1.0365(5) 0.091(6) Uani 1 1 d D U . . .
C40_8 C 0.4638(4) 0.5090(2) 1.0402(6) 0.099(7) Uani 1 1 d D U . . .
H40_8 H 0.4638 0.4971 1.0243 0.119 Uiso 1 1 calc R U . . .
C41_8 C 0.4578(5) 0.5089(2) 1.0894(6) 0.095(7) Uani 1 1 d D U . . .
H41_8 H 0.4532 0.4975 1.1062 0.114 Uiso 1 1 calc R U . . .
C42_8 C 0.4588(4) 0.5259(2) 1.1132(5) 0.088(6) Uani 1 1 d D U . . .
H42_8 H 0.4553 0.5264 1.1471 0.105 Uiso 1 1 calc R U . . .
C43_8 C 0.4650(4) 0.54262(19) 1.0871(4) 0.086(6) Uani 1 1 d D U . . .
C44_8 C 0.4666(4) 0.5609(2) 1.1070(7) 0.091(6) Uani 1 1 d D U . . .
H44_8 H 0.4639 0.5627 1.1409 0.109 Uiso 1 1 calc R U . . .
O10A_8 O 0.3699(4) 0.7265(3) 1.1289(10) 0.228(11) Uani 1 1 d D U . . .
O12A_8 O 0.4519(5) 0.7365(3) 1.0204(9) 0.242(11) Uani 1 1 d D U . . .
O19A_8 O 0.5188(3) 0.6048(2) 1.0513(5) 0.105(5) Uani 1 1 d D U . . .
O21A_8 O 0.4328(4) 0.5940(2) 1.1509(6) 0.129(6) Uani 1 1 d D U . . .
N11_9 N 0.2705(5) 0.7458(3) 0.9926(8) 0.100(8) Uani 0.5 1 d D U P A -1
N20_9 N 0.3545(6) 0.6067(3) 0.9819(10) 0.148(11) Uani 0.5 1 d D U P A -1
N27_9 N 0.3036(5) 0.7889(3) 0.9387(11) 0.114(10) Uani 0.5 1 d D U P A -1
N29_9 N 0.2840(7) 0.8189(3) 0.9248(12) 0.116(12) Uani 0.5 1 d D U P A -1
N37_9 N 0.4212(6) 0.5774(4) 0.9427(16) 0.117(13) Uani 0.5 1 d D U P A -1
N39_9 N 0.4277(8) 0.5454(4) 0.9312(19) 0.097(14) Uani 0.5 1 d D U P A -1
C1_9 C 0.3422(8) 0.6820(5) 1.1211(15) 0.128(12) Uani 0.5 1 d D U P A -1
H1A_9 H 0.3524 0.6722 1.1406 0.192 Uiso 0.5 1 calc R U P A -1
H1B_9 H 0.3563 0.6856 1.0943 0.192 Uiso 0.5 1 calc R U P A -1
H1C_9 H 0.3379 0.6931 1.1413 0.192 Uiso 0.5 1 calc R U P A -1
C2_9 C 0.3106(6) 0.6744(3) 1.1005(9) 0.124(8) Uani 0.5 1 d D U P A -1
C3_9 C 0.2855(8) 0.6672(7) 1.1375(10) 0.132(10) Uani 0.5 1 d D U P A -1
H3A_9 H 0.2944 0.6563 1.1556 0.158 Uiso 0.5 1 calc R U P A -1
H3AB_9 H 0.2807 0.6773 1.1611 0.158 Uiso 0.5 1 calc R U P A -1
C4_9 C 0.2551(8) 0.6612(6) 1.1122(11) 0.130(10) Uani 0.5 1 d D U P A -1
H4A_9 H 0.2372 0.6690 1.1243 0.157 Uiso 0.5 1 calc R U P A -1
H4AB_9 H 0.2504 0.6478 1.1205 0.157 Uiso 0.5 1 calc R U P A -1
C5_9 C 0.2571(5) 0.6631(3) 1.0564(10) 0.127(8) Uani 0.5 1 d D U P A -1
C6_9 C 0.2279(7) 0.6561(5) 1.0279(16) 0.131(12) Uani 0.5 1 d D U P A -1
H6A_9 H 0.2236 0.6429 1.0363 0.196 Uiso 0.5 1 calc R U P A -1
H6B_9 H 0.2093 0.6639 1.0361 0.196 Uiso 0.5 1 calc R U P A -1
H6C_9 H 0.2322 0.6571 0.9931 0.196 Uiso 0.5 1 calc R U P A -1
C7_9 C 0.2661(7) 0.6837(3) 1.0462(14) 0.122(9) Uani 0.5 1 d D U P A -1
C8_9 C 0.2480(7) 0.6968(3) 1.0206(13) 0.121(11) Uani 0.5 1 d D U P A -1
H8_9 H 0.2278 0.6934 1.0078 0.145 Uiso 0.5 1 calc R U P A -1
C9_9 C 0.2601(5) 0.7150(3) 1.0143(9) 0.111(10) Uani 0.5 1 d D U P A -1
C10_9 C 0.2480(6) 0.7315(3) 0.9867(8) 0.099(10) Uani 0.5 1 d D U P A -1
C12_9 C 0.2955(5) 0.7400(3) 1.0241(9) 0.106(10) Uani 0.5 1 d D U P A -1
C13_9 C 0.2886(5) 0.7201(3) 1.0365(9) 0.114(10) Uani 0.5 1 d D U P A -1
C14_9 C 0.3059(6) 0.7074(3) 1.0647(11) 0.113(11) Uani 0.5 1 d D U P A -1
H14_9 H 0.3253 0.7111 1.0798 0.136 Uiso 0.5 1 calc R U P A -1
C15_9 C 0.2939(7) 0.6893(3) 1.0698(13) 0.117(9) Uani 0.5 1 d D U P A -1
C16_9 C 0.3152(6) 0.6582(4) 1.0648(13) 0.126(9) Uani 0.5 1 d D U P A -1
C17_9 C 0.3425(6) 0.6472(4) 1.0625(13) 0.129(12) Uani 0.5 1 d D U P A -1
H17_9 H 0.3605 0.6497 1.0824 0.154 Uiso 0.5 1 calc R U P A -1
C18_9 C 0.3423(5) 0.6323(3) 1.0294(9) 0.139(12) Uani 0.5 1 d D U P A -1
C19_9 C 0.3678(5) 0.6186(3) 1.0176(11) 0.153(13) Uani 0.5 1 d D U P A -1
C21_9 C 0.3232(6) 0.6118(4) 0.9702(10) 0.150(13) Uani 0.5 1 d D U P A -1
C22_9 C 0.3156(5) 0.6281(3) 1.0014(10) 0.134(12) Uani 0.5 1 d D U P A -1
C23_9 C 0.2874(6) 0.6382(4) 1.0074(12) 0.130(12) Uani 0.5 1 d D U P A -1
H23_9 H 0.2690 0.6354 0.9886 0.156 Uiso 0.5 1 calc R U P A -1
C24_9 C 0.2872(6) 0.6524(5) 1.0420(13) 0.128(9) Uani 0.5 1 d D U P A -1
C25_9 C 0.2710(6) 0.7643(3) 0.9711(10) 0.102(10) Uani 0.5 1 d D U P A -1
C26_9 C 0.2998(7) 0.7716(4) 0.9544(12) 0.107(11) Uani 0.5 1 d D U P A -1
H26_9 H 0.3178 0.7635 0.9545 0.129 Uiso 0.5 1 calc R U P A -1
C28_9 C 0.2778(5) 0.8007(3) 0.9377(10) 0.114(10) Uani 0.5 1 d D U P A -1
C30_9 C 0.2598(9) 0.8308(3) 0.9248(14) 0.127(14) Uani 0.5 1 d D U P A -1
H30_9 H 0.2641 0.8436 0.9166 0.152 Uiso 0.5 1 calc R U P A -1
C31_9 C 0.2288(8) 0.8261(4) 0.9357(15) 0.132(13) Uani 0.5 1 d D U P A -1
H31_9 H 0.2124 0.8354 0.9342 0.159 Uiso 0.5 1 calc R U P A -1
C32_9 C 0.2220(6) 0.8079(4) 0.9490(14) 0.133(13) Uani 0.5 1 d D U P A -1
H32_9 H 0.2008 0.8043 0.9566 0.160 Uiso 0.5 1 calc R U P A -1
C33_9 C 0.2470(5) 0.7945(3) 0.9512(12) 0.119(11) Uani 0.5 1 d D U P A -1
C34_9 C 0.2443(7) 0.7758(3) 0.9686(12) 0.108(11) Uani 0.5 1 d D U P A -1
H34_9 H 0.2242 0.7711 0.9785 0.130 Uiso 0.5 1 calc R U P A -1
C35_9 C 0.3708(6) 0.5906(3) 0.9620(11) 0.139(11) Uani 0.5 1 d D U P A -1
C36_9 C 0.4033(7) 0.5920(4) 0.9535(15) 0.127(13) Uani 0.5 1 d D U P A -1
H36_9 H 0.4131 0.6041 0.9555 0.153 Uiso 0.5 1 calc R U P A -1
C38_9 C 0.4073(7) 0.5601(4) 0.9393(14) 0.105(12) Uani 0.5 1 d D U P A -1
C40_9 C 0.4150(10) 0.5284(4) 0.928(2) 0.093(15) Uani 0.5 1 d D U P A -1
H40_9 H 0.4292 0.5181 0.9230 0.112 Uiso 0.5 1 calc R U P A -1
C41_9 C 0.3832(11) 0.5242(4) 0.933(2) 0.100(14) Uani 0.5 1 d D U P A -1
H41_9 H 0.3759 0.5115 0.9299 0.120 Uiso 0.5 1 calc R U P A -1
C42_9 C 0.3623(9) 0.5386(4) 0.9414(16) 0.102(13) Uani 0.5 1 d D U P A -1
H42_9 H 0.3402 0.5361 0.9449 0.123 Uiso 0.5 1 calc R U P A -1
C43_9 C 0.3741(7) 0.5573(3) 0.9448(14) 0.110(12) Uani 0.5 1 d D U P A -1
C44_9 C 0.3554(7) 0.5733(4) 0.9565(14) 0.126(13) Uani 0.5 1 d D U P A -1
H44_9 H 0.3330 0.5722 0.9605 0.151 Uiso 0.5 1 calc R U P A -1
O10A_9 O 0.2226(6) 0.7332(4) 0.9659(11) 0.114(11) Uani 0.5 1 d D U P A -1
O12A_9 O 0.3158(7) 0.7505(4) 1.0390(11) 0.120(11) Uani 0.5 1 d D U P A -1
O19A_9 O 0.3944(6) 0.6176(5) 1.0347(16) 0.194(19) Uani 0.5 1 d D U P A -1
O21A_9 O 0.3066(8) 0.6034(5) 0.9412(14) 0.163(18) Uani 0.5 1 d D U P A -1
N11_10 N 0.3551(6) 0.6091(3) 0.8880(10) 0.169(11) Uani 0.5 1 d D U P A -2
N20_10 N 0.2689(5) 0.7430(3) 0.8233(8) 0.113(9) Uani 0.5 1 d D U P A -2
N27_10 N 0.4194(7) 0.5790(5) 0.9341(17) 0.143(14) Uani 0.5 1 d D U P A -2
N29_10 N 0.4250(9) 0.5468(5) 0.9422(19) 0.110(14) Uani 0.5 1 d D U P A -2
N37_10 N 0.3025(5) 0.7860(3) 0.8769(10) 0.109(10) Uani 0.5 1 d D U P A -2
N39_10 N 0.2823(7) 0.8157(3) 0.8932(13) 0.137(13) Uani 0.5 1 d D U P A -2
C1_10 C 0.3487(7) 0.6741(6) 0.7234(17) 0.135(13) Uani 0.5 1 d D U P A -2
H1A_10 H 0.3600 0.6630 0.7107 0.203 Uiso 0.5 1 calc R U P A -2
H1B_10 H 0.3470 0.6837 0.6980 0.203 Uiso 0.5 1 calc R U P A -2
H1C_10 H 0.3605 0.6792 0.7510 0.203 Uiso 0.5 1 calc R U P A -2
C2_10 C 0.3151(6) 0.6682(3) 0.7400(9) 0.130(8) Uani 0.5 1 d D U P A -2
C3_10 C 0.2919(8) 0.6594(6) 0.7027(11) 0.132(10) Uani 0.5 1 d D U P A -2
H3A_10 H 0.2875 0.6687 0.6768 0.158 Uiso 0.5 1 calc R U P A -2
H3AB_10 H 0.3021 0.6482 0.6876 0.158 Uiso 0.5 1 calc R U P A -2
C4_10 C 0.2604(8) 0.6533(6) 0.7259(11) 0.135(10) Uani 0.5 1 d D U P A -2
H4A_10 H 0.2575 0.6395 0.7217 0.162 Uiso 0.5 1 calc R U P A -2
H4AB_10 H 0.2425 0.6598 0.7091 0.162 Uiso 0.5 1 calc R U P A -2
C5_10 C 0.2592(5) 0.6583(3) 0.7804(10) 0.131(8) Uani 0.5 1 d D U P A -2
C6_10 C 0.2286(7) 0.6532(5) 0.8082(16) 0.126(12) Uani 0.5 1 d D U P A -2
H6A_10 H 0.2104 0.6595 0.7932 0.189 Uiso 0.5 1 calc R U P A -2
H6B_10 H 0.2253 0.6394 0.8071 0.189 Uiso 0.5 1 calc R U P A -2
H6C_10 H 0.2306 0.6573 0.8419 0.189 Uiso 0.5 1 calc R U P A -2
C7_10 C 0.2884(6) 0.6487(5) 0.8024(13) 0.134(9) Uani 0.5 1 d D U P A -2
C8_10 C 0.2875(6) 0.6359(5) 0.8405(12) 0.140(12) Uani 0.5 1 d D U P A -2
H8_10 H 0.2680 0.6327 0.8558 0.168 Uiso 0.5 1 calc R U P A -2
C9_10 C 0.3161(5) 0.6278(4) 0.8557(10) 0.149(12) Uani 0.5 1 d D U P A -2
C10_10 C 0.3229(6) 0.6132(4) 0.8927(10) 0.161(13) Uani 0.5 1 d D U P A -2
C12_10 C 0.3703(6) 0.6204(4) 0.8526(11) 0.176(14) Uani 0.5 1 d D U P A -2
C13_10 C 0.3446(6) 0.6324(4) 0.8325(10) 0.160(12) Uani 0.5 1 d D U P A -2
C14_10 C 0.3458(6) 0.6457(5) 0.7955(12) 0.150(13) Uani 0.5 1 d D U P A -2
H14_10 H 0.3653 0.6490 0.7804 0.180 Uiso 0.5 1 calc R U P A -2
C15_10 C 0.3173(6) 0.6540(5) 0.7816(13) 0.134(9) Uani 0.5 1 d D U P A -2
C16_10 C 0.2955(7) 0.6844(3) 0.7605(14) 0.121(9) Uani 0.5 1 d D U P A -2
C17_10 C 0.3067(7) 0.7028(3) 0.7626(13) 0.114(11) Uani 0.5 1 d D U P A -2
H17_10 H 0.3266 0.7061 0.7485 0.137 Uiso 0.5 1 calc R U P A -2
C18_10 C 0.2882(5) 0.7165(3) 0.7855(9) 0.112(10) Uani 0.5 1 d D U P A -2
C19_10 C 0.2942(6) 0.7368(3) 0.7937(9) 0.119(11) Uani 0.5 1 d D U P A -2
C21_10 C 0.2466(5) 0.7287(3) 0.8318(9) 0.106(11) Uani 0.5 1 d D U P A -2
C22_10 C 0.2595(5) 0.7116(3) 0.8081(9) 0.113(10) Uani 0.5 1 d D U P A -2
C23_10 C 0.2487(6) 0.6929(3) 0.8067(12) 0.112(11) Uani 0.5 1 d D U P A -2
H23_10 H 0.2292 0.6896 0.8218 0.134 Uiso 0.5 1 calc R U P A -2
C24_10 C 0.2669(7) 0.6794(3) 0.7829(15) 0.127(9) Uani 0.5 1 d D U P A -2
C25_10 C 0.3706(7) 0.5930(4) 0.9094(11) 0.153(12) Uani 0.5 1 d D U P A -2
C26_10 C 0.4026(7) 0.5938(5) 0.9215(15) 0.154(15) Uani 0.5 1 d D U P A -2
H26_10 H 0.4128 0.6058 0.9207 0.184 Uiso 0.5 1 calc R U P A -2
C28_10 C 0.4051(7) 0.5618(4) 0.9353(15) 0.132(14) Uani 0.5 1 d D U P A -2
C30_10 C 0.4124(12) 0.5298(5) 0.938(2) 0.110(16) Uani 0.5 1 d D U P A -2
H30_10 H 0.4262 0.5193 0.9433 0.132 Uiso 0.5 1 calc R U P A -2
C31_10 C 0.3811(13) 0.5259(4) 0.928(2) 0.128(17) Uani 0.5 1 d D U P A -2
H31_10 H 0.3738 0.5132 0.9252 0.154 Uiso 0.5 1 calc R U P A -2
C32_10 C 0.3605(11) 0.5407(4) 0.9216(19) 0.142(16) Uani 0.5 1 d D U P A -2
H32_10 H 0.3387 0.5384 0.9146 0.170 Uiso 0.5 1 calc R U P A -2
C33_10 C 0.3722(8) 0.5594(4) 0.9255(15) 0.143(14) Uani 0.5 1 d D U P A -2
C34_10 C 0.3549(8) 0.5757(4) 0.9125(15) 0.150(14) Uani 0.5 1 d D U P A -2
H34_10 H 0.3327 0.5749 0.9060 0.180 Uiso 0.5 1 calc R U P A -2
C35_10 C 0.2696(6) 0.7614(3) 0.8457(10) 0.111(10) Uani 0.5 1 d D U P A -2
C36_10 C 0.2988(7) 0.7687(4) 0.8606(11) 0.106(11) Uani 0.5 1 d D U P A -2
H36_10 H 0.3170 0.7608 0.8590 0.127 Uiso 0.5 1 calc R U P A -2
C38_10 C 0.2764(6) 0.7974(3) 0.8804(10) 0.119(11) Uani 0.5 1 d D U P A -2
C40_10 C 0.2576(9) 0.8271(4) 0.8967(16) 0.148(15) Uani 0.5 1 d D U P A -2
H40_10 H 0.2617 0.8399 0.9050 0.177 Uiso 0.5 1 calc R U P A -2
C41_10 C 0.2264(8) 0.8218(4) 0.8892(16) 0.153(15) Uani 0.5 1 d D U P A -2
H41_10 H 0.2097 0.8307 0.8933 0.184 Uiso 0.5 1 calc R U P A -2
C42_10 C 0.2198(6) 0.8036(4) 0.8757(14) 0.134(13) Uani 0.5 1 d D U P A -2
H42_10 H 0.1985 0.7997 0.8703 0.161 Uiso 0.5 1 calc R U P A -2
C43_10 C 0.2452(5) 0.7908(3) 0.8699(12) 0.123(11) Uani 0.5 1 d D U P A -2
C44_10 C 0.2425(7) 0.7723(3) 0.8513(12) 0.120(12) Uani 0.5 1 d D U P A -2
H44_10 H 0.2222 0.7674 0.8427 0.144 Uiso 0.5 1 calc R U P A -2
O10A_10 O 0.3049(9) 0.6057(6) 0.9215(15) 0.19(2) Uani 0.5 1 d D U P A -2
O12A_10 O 0.3980(6) 0.6194(5) 0.8401(16) 0.191(18) Uani 0.5 1 d D U P A -2
O19A_10 O 0.3149(7) 0.7469(4) 0.7777(14) 0.152(15) Uani 0.5 1 d D U P A -2
O21A_10 O 0.2219(6) 0.7310(4) 0.8536(11) 0.107(11) Uani 0.5 1 d D U P A -2
Sb1_11 Sb 0.41781(10) 0.48877(6) 0.23653(15) 0.2419(19) Uani 1 1 d D U . . .
F2_11 F 0.4378(6) 0.5081(3) 0.2067(10) 0.309(10) Uani 1 1 d D U . . .
F3_11 F 0.3957(6) 0.4689(3) 0.2686(8) 0.276(9) Uani 1 1 d D U . . .
F4_11 F 0.4456(5) 0.4903(3) 0.2871(7) 0.275(8) Uani 1 1 d D U . . .
F5_11 F 0.3866(5) 0.4878(4) 0.1885(8) 0.311(10) Uani 1 1 d D U . . .
F6_11 F 0.3906(5) 0.5057(3) 0.2648(10) 0.306(10) Uani 1 1 d D U . . .
F7_11 F 0.4421(5) 0.4710(3) 0.2068(9) 0.286(9) Uani 1 1 d D U . . .
Sb1_12 Sb 0.36991(16) 0.70231(10) 0.9487(2) 0.153(2) Uani 0.5 1 d D U P B 2
F2_12 F 0.3619(10) 0.6985(6) 0.8838(8) 0.159(11) Uani 0.5 1 d D U P B 2
F3_12 F 0.3780(7) 0.7051(4) 1.0160(6) 0.162(8) Uani 0.5 1 d D U P B 2
F4_12 F 0.3392(6) 0.7207(3) 0.9506(11) 0.162(9) Uani 0.5 1 d D U P B 2
F5_12 F 0.3986(6) 0.6823(3) 0.9466(11) 0.166(9) Uani 0.5 1 d D U P B 2
F6_12 F 0.3393(6) 0.6845(3) 0.9628(11) 0.164(8) Uani 0.5 1 d D U P B 2
F7_12 F 0.4006(6) 0.7193(3) 0.9368(11) 0.151(8) Uani 0.5 1 d D U P B 2
Sb1_13 Sb 0.36802(19) 0.70390(10) 0.8799(2) 0.161(2) Uani 0.5 1 d D U P C 1
F2_13 F 0.3782(7) 0.7030(4) 0.8146(7) 0.178(9) Uani 0.5 1 d D U P C 1
F3_13 F 0.3575(10) 0.7042(6) 0.9463(8) 0.177(11) Uani 0.5 1 d D U P C 1
F4_13 F 0.3407(6) 0.7236(3) 0.8685(11) 0.172(9) Uani 0.5 1 d D U P C 1
F5_13 F 0.3952(7) 0.6836(3) 0.8903(12) 0.192(9) Uani 0.5 1 d D U P C 1
F6_13 F 0.3363(6) 0.6869(4) 0.8675(12) 0.190(9) Uani 0.5 1 d D U P C 1
F7_13 F 0.4006(6) 0.7200(3) 0.8925(12) 0.169(9) Uani 0.5 1 d D U P C 1
Sb1_14 Sb 0.33866(15) 0.62028(7) 0.6071(2) 0.319(3) Uani 1 1 d D U . . .
F2_14 F 0.3250(7) 0.6095(4) 0.5492(8) 0.331(11) Uani 1 1 d D U . . .
F3_14 F 0.3550(7) 0.6306(4) 0.6656(8) 0.329(11) Uani 1 1 d D U . . .
F4_14 F 0.2976(4) 0.6264(3) 0.6210(10) 0.275(9) Uani 1 1 d D U . . .
F5_14 F 0.3802(5) 0.6148(4) 0.5864(11) 0.334(11) Uani 1 1 d D U . . .
F6_14 F 0.3420(6) 0.6434(3) 0.5777(9) 0.295(10) Uani 1 1 d D U . . .
F7_14 F 0.3363(7) 0.5976(3) 0.6379(10) 0.345(11) Uani 1 1 d D U . . .
Sb1_15 Sb 0.35062(11) 0.87175(6) 0.73139(18) 0.2642(19) Uani 1 1 d D U . . .
F2_15 F 0.3530(6) 0.8483(3) 0.7611(8) 0.278(9) Uani 1 1 d D U . . .
F3_15 F 0.3505(6) 0.8955(3) 0.7001(8) 0.265(9) Uani 1 1 d D U . . .
F4_15 F 0.3365(6) 0.8825(3) 0.7884(7) 0.260(8) Uani 1 1 d D U . . .
F5_15 F 0.3684(6) 0.8604(3) 0.6766(7) 0.277(9) Uani 1 1 d D U . . .
F6_15 F 0.3919(4) 0.8767(3) 0.7518(9) 0.264(9) Uani 1 1 d D U . . .
F7_15 F 0.3112(4) 0.8669(3) 0.7088(9) 0.287(9) Uani 1 1 d D U . . .
Sb1_16 Sb 0.93438(4) 0.53441(3) 0.56902(7) 0.0996(7) Uani 1 1 d D U . . .
F2_16 F 0.9301(4) 0.5327(2) 0.5026(5) 0.162(5) Uani 1 1 d D U . . .
F3_16 F 0.9391(4) 0.5353(2) 0.6369(5) 0.151(5) Uani 1 1 d D U . . .
F4_16 F 0.9003(3) 0.55081(18) 0.5718(5) 0.131(5) Uani 1 1 d D U . . .
F5_16 F 0.9665(3) 0.51694(17) 0.5654(5) 0.118(4) Uani 1 1 d D U . . .
F6_16 F 0.9069(4) 0.51445(18) 0.5754(6) 0.159(5) Uani 1 1 d D U . . .
F7_16 F 0.9606(3) 0.55416(17) 0.5638(6) 0.136(5) Uani 1 1 d D U . . .


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_1 N37_4 1.997(15) . ?
Pd1_1 N39_3 2.014(14) . ?
Pd1_1 N39_5 2.016(16) . ?
Pd1_1 N37_2 2.028(15) . ?
Pd2_1 N27_3 2.011(17) . ?
Pd2_1 N29_4 2.015(15) . ?
Pd2_1 N27_5 2.020(16) . ?
Pd2_1 N29_2 2.032(17) . ?
Pd3_1 N39_9 2.03(4) . ?
Pd3_1 N37_6 2.052(14) . ?
Pd3_1 N37_8 2.057(13) . ?
Pd3_1 N39_7 2.072(14) . ?
Pd3_1 N29_10 2.12(4) . ?
Pd4_1 N27_7 2.035(16) . ?
Pd4_1 N29_6 2.06(3) . ?
Pd4_1 N27_9 2.11(2) . ?
Pd4_1 N29_8 2.17(3) . ?
Pd4_1 N37_10 2.21(2) . ?
N11_2 C12_2 1.389(15) . ?
N11_2 C10_2 1.420(15) . ?
N11_2 C25_2 1.436(10) . ?
N20_2 C19_2 1.395(15) . ?
N20_2 C21_2 1.420(15) . ?
N20_2 C35_2 1.438(10) . ?
N27_2 C26_2 1.310(10) . ?
N27_2 C28_2 1.365(8) . ?
N29_2 C30_2 1.316(9) . ?
N29_2 C28_2 1.364(8) . ?
N37_2 C36_2 1.313(10) . ?
N37_2 C38_2 1.365(8) . ?
N39_2 C40_2 1.317(9) . ?
N39_2 C38_2 1.364(8) . ?
C1_2 C2_2 1.541(9) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C15_2 1.526(10) . ?
C2_2 C16_2 1.531(10) . ?
C2_2 C3_2 1.549(14) . ?
C3_2 C4_2 1.526(17) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C5_2 1.549(14) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C7_2 1.529(10) . ?
C5_2 C24_2 1.530(10) . ?
C5_2 C6_2 1.536(9) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.382(10) . ?
C7_2 C15_2 1.401(11) . ?
C8_2 C9_2 1.392(11) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C13_2 1.398(12) . ?
C9_2 C10_2 1.479(10) . ?
C10_2 O10A_2 1.212(11) . ?
C12_2 O12A_2 1.223(12) . ?
C12_2 C13_2 1.482(10) . ?
C13_2 C14_2 1.390(11) . ?
C14_2 C15_2 1.379(10) . ?
C14_2 H14_2 0.9500 . ?
C16_2 C17_2 1.386(10) . ?
C16_2 C24_2 1.397(11) . ?
C17_2 C18_2 1.389(11) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.391(12) . ?
C18_2 C19_2 1.485(10) . ?
C19_2 O19A_2 1.220(12) . ?
C21_2 O21A_2 1.208(12) . ?
C21_2 C22_2 1.482(10) . ?
C22_2 C23_2 1.395(11) . ?
C23_2 C24_2 1.385(10) . ?
C23_2 H23_2 0.9500 . ?
C25_2 C34_2 1.387(15) . ?
C25_2 C26_2 1.394(13) . ?
C26_2 H26_2 0.9500 . ?
C28_2 C33_2 1.414(8) . ?
C30_2 C31_2 1.374(14) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.379(13) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.411(11) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.415(12) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C44_2 1.382(15) . ?
C35_2 C36_2 1.391(13) . ?
C36_2 H36_2 0.9500 . ?
C38_2 C43_2 1.413(8) . ?
C40_2 C41_2 1.381(14) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.367(13) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.408(11) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.404(12) . ?
C44_2 H44_2 0.9500 . ?
N11_3 C10_3 1.407(15) . ?
N11_3 C12_3 1.408(15) . ?
N11_3 C25_3 1.438(10) . ?
N20_3 C21_3 1.399(15) . ?
N20_3 C19_3 1.417(15) . ?
N20_3 C35_3 1.438(10) . ?
N27_3 C26_3 1.313(10) . ?
N27_3 C28_3 1.363(8) . ?
N29_3 C30_3 1.315(9) . ?
N29_3 C28_3 1.360(8) . ?
N37_3 C36_3 1.315(10) . ?
N37_3 C38_3 1.364(8) . ?
N39_3 C40_3 1.315(9) . ?
N39_3 C38_3 1.363(8) . ?
C1_3 C2_3 1.537(9) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C16_3 1.525(9) . ?
C2_3 C15_3 1.529(10) . ?
C2_3 C3_3 1.557(14) . ?
C3_3 C4_3 1.531(16) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 C5_3 1.553(14) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
C5_3 C7_3 1.527(10) . ?
C5_3 C24_3 1.530(9) . ?
C5_3 C6_3 1.540(9) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 C8_3 1.383(10) . ?
C7_3 C15_3 1.405(11) . ?
C8_3 C9_3 1.393(11) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C13_3 1.395(12) . ?
C9_3 C10_3 1.478(10) . ?
C10_3 O10A_3 1.212(12) . ?
C12_3 O12A_3 1.221(12) . ?
C12_3 C13_3 1.481(10) . ?
C13_3 C14_3 1.390(11) . ?
C14_3 C15_3 1.388(10) . ?
C14_3 H14_3 0.9500 . ?
C16_3 C17_3 1.386(10) . ?
C16_3 C24_3 1.406(11) . ?
C17_3 C18_3 1.409(11) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C22_3 1.401(12) . ?
C18_3 C19_3 1.479(10) . ?
C19_3 O19A_3 1.210(11) . ?
C21_3 O21A_3 1.209(12) . ?
C21_3 C22_3 1.482(10) . ?
C22_3 C23_3 1.393(11) . ?
C23_3 C24_3 1.392(10) . ?
C23_3 H23_3 0.9500 . ?
C25_3 C34_3 1.379(15) . ?
C25_3 C26_3 1.384(14) . ?
C26_3 H26_3 0.9500 . ?
C28_3 C33_3 1.414(8) . ?
C30_3 C31_3 1.375(14) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.367(13) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.415(11) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.400(13) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C44_3 1.383(15) . ?
C35_3 C36_3 1.393(13) . ?
C36_3 H36_3 0.9500 . ?
C38_3 C43_3 1.417(8) . ?
C40_3 C41_3 1.376(13) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.375(12) . ?
C41_3 H41_3 0.9500 . ?
C42_3 C43_3 1.413(11) . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.400(12) . ?
C44_3 H44_3 0.9500 . ?
N11_4 C12_4 1.403(15) . ?
N11_4 C10_4 1.417(15) . ?
N11_4 C25_4 1.438(10) . ?
N20_4 C21_4 1.393(15) . ?
N20_4 C19_4 1.432(16) . ?
N20_4 C35_4 1.438(10) . ?
N27_4 C26_4 1.301(10) . ?
N27_4 C28_4 1.367(8) . ?
N29_4 C30_4 1.320(9) . ?
N29_4 C28_4 1.364(8) . ?
N37_4 C36_4 1.315(10) . ?
N37_4 C38_4 1.365(8) . ?
N39_4 C40_4 1.324(9) . ?
N39_4 C38_4 1.363(8) . ?
C1_4 C2_4 1.540(9) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C15_4 1.522(10) . ?
C2_4 C16_4 1.526(10) . ?
C2_4 C3_4 1.561(14) . ?
C3_4 C4_4 1.506(17) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 C5_4 1.558(14) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
C5_4 C7_4 1.527(10) . ?
C5_4 C24_4 1.529(10) . ?
C5_4 C6_4 1.540(9) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.389(10) . ?
C7_4 C15_4 1.405(11) . ?
C8_4 C9_4 1.396(11) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C13_4 1.396(12) . ?
C9_4 C10_4 1.481(10) . ?
C10_4 O10A_4 1.213(12) . ?
C12_4 O12A_4 1.208(12) . ?
C12_4 C13_4 1.477(10) . ?
C13_4 C14_4 1.395(11) . ?
C14_4 C15_4 1.386(10) . ?
C14_4 H14_4 0.9500 . ?
C16_4 C17_4 1.385(10) . ?
C16_4 C24_4 1.401(11) . ?
C17_4 C18_4 1.395(11) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C22_4 1.396(12) . ?
C18_4 C19_4 1.482(10) . ?
C19_4 O19A_4 1.221(12) . ?
C21_4 O21A_4 1.218(12) . ?
C21_4 C22_4 1.486(10) . ?
C22_4 C23_4 1.389(11) . ?
C23_4 C24_4 1.385(10) . ?
C23_4 H23_4 0.9500 . ?
C25_4 C26_4 1.386(13) . ?
C25_4 C34_4 1.387(15) . ?
C26_4 H26_4 0.9500 . ?
C28_4 C33_4 1.414(8) . ?
C30_4 C31_4 1.381(14) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.376(12) . ?
C31_4 H31_4 0.9500 . ?
C32_4 C33_4 1.414(11) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.409(12) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C44_4 1.386(15) . ?
C35_4 C36_4 1.386(13) . ?
C36_4 H36_4 0.9500 . ?
C38_4 C43_4 1.416(8) . ?
C40_4 C41_4 1.371(13) . ?
C40_4 H40_4 0.9500 . ?
C41_4 C42_4 1.372(12) . ?
C41_4 H41_4 0.9500 . ?
C42_4 C43_4 1.418(11) . ?
C42_4 H42_4 0.9500 . ?
C43_4 C44_4 1.418(12) . ?
C44_4 H44_4 0.9500 . ?
N11_5 C12_5 1.416(15) . ?
N11_5 C10_5 1.420(15) . ?
N11_5 C25_5 1.435(10) . ?
N20_5 C19_5 1.405(16) . ?
N20_5 C21_5 1.412(16) . ?
N20_5 C35_5 1.437(10) . ?
N27_5 C26_5 1.309(10) . ?
N27_5 C28_5 1.362(8) . ?
N29_5 C30_5 1.322(9) . ?
N29_5 C28_5 1.361(8) . ?
N37_5 C36_5 1.311(10) . ?
N37_5 C38_5 1.366(8) . ?
N39_5 C40_5 1.314(9) . ?
N39_5 C38_5 1.365(8) . ?
C1_5 C2_5 1.539(9) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C15_5 1.524(10) . ?
C2_5 C16_5 1.531(10) . ?
C2_5 C3_5 1.546(14) . ?
C3_5 C4_5 1.524(17) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3AB_5 0.9900 . ?
C4_5 C5_5 1.539(14) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4AB_5 0.9900 . ?
C5_5 C7_5 1.524(10) . ?
C5_5 C24_5 1.529(10) . ?
C5_5 C6_5 1.541(9) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 C8_5 1.388(10) . ?
C7_5 C15_5 1.397(11) . ?
C8_5 C9_5 1.400(11) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C13_5 1.394(12) . ?
C9_5 C10_5 1.475(10) . ?
C10_5 O10A_5 1.225(12) . ?
C12_5 O12A_5 1.216(12) . ?
C12_5 C13_5 1.484(10) . ?
C13_5 C14_5 1.398(11) . ?
C14_5 C15_5 1.388(10) . ?
C14_5 H14_5 0.9500 . ?
C16_5 C17_5 1.394(10) . ?
C16_5 C24_5 1.403(11) . ?
C17_5 C18_5 1.396(11) . ?
C17_5 H17_5 0.9500 . ?
C18_5 C22_5 1.393(12) . ?
C18_5 C19_5 1.481(10) . ?
C19_5 O19A_5 1.211(12) . ?
C21_5 O21A_5 1.223(12) . ?
C21_5 C22_5 1.482(10) . ?
C22_5 C23_5 1.399(11) . ?
C23_5 C24_5 1.392(10) . ?
C23_5 H23_5 0.9500 . ?
C25_5 C34_5 1.388(15) . ?
C25_5 C26_5 1.394(14) . ?
C26_5 H26_5 0.9500 . ?
C28_5 C33_5 1.417(8) . ?
C30_5 C31_5 1.370(14) . ?
C30_5 H30_5 0.9500 . ?
C31_5 C32_5 1.369(13) . ?
C31_5 H31_5 0.9500 . ?
C32_5 C33_5 1.414(11) . ?
C32_5 H32_5 0.9500 . ?
C33_5 C34_5 1.411(12) . ?
C34_5 H34_5 0.9500 . ?
C35_5 C44_5 1.387(15) . ?
C35_5 C36_5 1.390(13) . ?
C36_5 H36_5 0.9500 . ?
C38_5 C43_5 1.416(8) . ?
C40_5 C41_5 1.370(14) . ?
C40_5 H40_5 0.9500 . ?
C41_5 C42_5 1.367(12) . ?
C41_5 H41_5 0.9500 . ?
C42_5 C43_5 1.415(11) . ?
C42_5 H42_5 0.9500 . ?
C43_5 C44_5 1.400(12) . ?
C44_5 H44_5 0.9500 . ?
N11_6 C12_6 1.406(16) . ?
N11_6 C10_6 1.416(16) . ?
N11_6 C25_6 1.438(10) . ?
N20_6 C19_6 1.395(15) . ?
N20_6 C21_6 1.415(15) . ?
N20_6 C35_6 1.432(10) . ?
N27_6 C26_6 1.308(10) . ?
N27_6 C28_6 1.363(8) . ?
N29_6 C30_6 1.325(9) . ?
N29_6 C28_6 1.365(8) . ?
N37_6 C36_6 1.307(10) . ?
N37_6 C38_6 1.359(8) . ?
N39_6 C40_6 1.322(9) . ?
N39_6 C38_6 1.361(8) . ?
C1_6 C2_6 1.533(9) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C16_6 1.521(10) . ?
C2_6 C15_6 1.522(10) . ?
C2_6 C3_6 1.551(14) . ?
C3_6 C4_6 1.513(17) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
C4_6 C5_6 1.550(14) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4AB_6 0.9900 . ?
C5_6 C24_6 1.525(10) . ?
C5_6 C7_6 1.526(10) . ?
C5_6 C6_6 1.540(9) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 C8_6 1.385(10) . ?
C7_6 C15_6 1.398(11) . ?
C8_6 C9_6 1.393(11) . ?
C8_6 H8_6 0.9500 . ?
C9_6 C13_6 1.392(13) . ?
C9_6 C10_6 1.483(10) . ?
C10_6 O10A_6 1.224(12) . ?
C12_6 O12A_6 1.217(12) . ?
C12_6 C13_6 1.480(10) . ?
C13_6 C14_6 1.398(11) . ?
C14_6 C15_6 1.386(10) . ?
C14_6 H14_6 0.9500 . ?
C16_6 C17_6 1.388(10) . ?
C16_6 C24_6 1.393(11) . ?
C17_6 C18_6 1.398(11) . ?
C17_6 H17_6 0.9500 . ?
C18_6 C22_6 1.396(12) . ?
C18_6 C19_6 1.476(10) . ?
C19_6 O19A_6 1.214(12) . ?
C21_6 O21A_6 1.220(11) . ?
C21_6 C22_6 1.481(10) . ?
C22_6 C23_6 1.393(11) . ?
C23_6 C24_6 1.385(10) . ?
C23_6 H23_6 0.9500 . ?
C25_6 C26_6 1.380(14) . ?
C25_6 C34_6 1.390(16) . ?
C26_6 H26_6 0.9500 . ?
C28_6 C33_6 1.415(8) . ?
C30_6 C31_6 1.376(14) . ?
C30_6 H30_6 0.9500 . ?
C31_6 C32_6 1.373(13) . ?
C31_6 H31_6 0.9500 . ?
C32_6 C33_6 1.411(11) . ?
C32_6 H32_6 0.9500 . ?
C33_6 C34_6 1.416(13) . ?
C34_6 H34_6 0.9500 . ?
C35_6 C44_6 1.386(15) . ?
C35_6 C36_6 1.388(13) . ?
C36_6 H36_6 0.9500 . ?
C38_6 C43_6 1.420(8) . ?
C40_6 C41_6 1.379(13) . ?
C40_6 H40_6 0.9500 . ?
C41_6 C42_6 1.371(12) . ?
C41_6 H41_6 0.9500 . ?
C42_6 C43_6 1.405(10) . ?
C42_6 H42_6 0.9500 . ?
C43_6 C44_6 1.400(12) . ?
C44_6 H44_6 0.9500 . ?
N11_7 C10_7 1.399(16) . ?
N11_7 C12_7 1.407(16) . ?
N11_7 C25_7 1.438(10) . ?
N20_7 C19_7 1.409(16) . ?
N20_7 C21_7 1.415(16) . ?
N20_7 C35_7 1.437(10) . ?
N27_7 C26_7 1.316(10) . ?
N27_7 C28_7 1.365(8) . ?
N29_7 C30_7 1.317(9) . ?
N29_7 C28_7 1.363(8) . ?
N37_7 C36_7 1.302(10) . ?
N37_7 C38_7 1.363(8) . ?
N39_7 C40_7 1.317(9) . ?
N39_7 C38_7 1.364(8) . ?
C1_7 C2_7 1.543(9) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 C16_7 1.528(10) . ?
C2_7 C15_7 1.528(10) . ?
C2_7 C3_7 1.550(14) . ?
C3_7 C4_7 1.518(18) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C4_7 C5_7 1.544(14) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4AB_7 0.9900 . ?
C5_7 C7_7 1.528(10) . ?
C5_7 C24_7 1.531(10) . ?
C5_7 C6_7 1.541(9) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 C8_7 1.382(10) . ?
C7_7 C15_7 1.395(11) . ?
C8_7 C9_7 1.388(11) . ?
C8_7 H8_7 0.9500 . ?
C9_7 C13_7 1.395(13) . ?
C9_7 C10_7 1.479(10) . ?
C10_7 O10A_7 1.212(13) . ?
C12_7 O12A_7 1.223(12) . ?
C12_7 C13_7 1.483(10) . ?
C13_7 C14_7 1.390(11) . ?
C14_7 C15_7 1.389(10) . ?
C14_7 H14_7 0.9500 . ?
C16_7 C17_7 1.389(10) . ?
C16_7 C24_7 1.395(11) . ?
C17_7 C18_7 1.393(11) . ?
C17_7 H17_7 0.9500 . ?
C18_7 C22_7 1.395(12) . ?
C18_7 C19_7 1.478(10) . ?
C19_7 O19A_7 1.224(12) . ?
C21_7 O21A_7 1.222(12) . ?
C21_7 C22_7 1.479(10) . ?
C22_7 C23_7 1.398(11) . ?
C23_7 C24_7 1.383(10) . ?
C23_7 H23_7 0.9500 . ?
C25_7 C34_7 1.390(15) . ?
C25_7 C26_7 1.400(14) . ?
C26_7 H26_7 0.9500 . ?
C28_7 C33_7 1.418(8) . ?
C30_7 C31_7 1.383(13) . ?
C30_7 H30_7 0.9500 . ?
C31_7 C32_7 1.369(12) . ?
C31_7 H31_7 0.9500 . ?
C32_7 C33_7 1.412(11) . ?
C32_7 H32_7 0.9500 . ?
C33_7 C34_7 1.420(12) . ?
C34_7 H34_7 0.9500 . ?
C35_7 C36_7 1.390(13) . ?
C35_7 C44_7 1.393(14) . ?
C36_7 H36_7 0.9500 . ?
C38_7 C43_7 1.415(8) . ?
C40_7 C41_7 1.375(13) . ?
C40_7 H40_7 0.9500 . ?
C41_7 C42_7 1.360(12) . ?
C41_7 H41_7 0.9500 . ?
C42_7 C43_7 1.414(10) . ?
C42_7 H42_7 0.9500 . ?
C43_7 C44_7 1.409(12) . ?
C44_7 H44_7 0.9500 . ?
N11_8 C10_8 1.394(16) . ?
N11_8 C12_8 1.409(16) . ?
N11_8 C25_8 1.437(10) . ?
N20_8 C19_8 1.400(15) . ?
N20_8 C21_8 1.408(15) . ?
N20_8 C35_8 1.435(10) . ?
N27_8 C26_8 1.312(11) . ?
N27_8 C28_8 1.364(8) . ?
N29_8 C30_8 1.318(9) . ?
N29_8 C28_8 1.362(8) . ?
N37_8 C36_8 1.315(10) . ?
N37_8 C38_8 1.359(8) . ?
N39_8 C40_8 1.320(9) . ?
N39_8 C38_8 1.363(8) . ?
C1_8 C2_8 1.538(9) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 C16_8 1.523(10) . ?
C2_8 C15_8 1.529(10) . ?
C2_8 C3_8 1.548(14) . ?
C3_8 C4_8 1.535(17) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3AB_8 0.9900 . ?
C4_8 C5_8 1.544(14) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4AB_8 0.9900 . ?
C5_8 C7_8 1.523(10) . ?
C5_8 C24_8 1.530(10) . ?
C5_8 C6_8 1.542(9) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 C8_8 1.384(10) . ?
C7_8 C15_8 1.395(11) . ?
C8_8 C9_8 1.393(11) . ?
C8_8 H8_8 0.9500 . ?
C9_8 C13_8 1.395(13) . ?
C9_8 C10_8 1.483(10) . ?
C10_8 O10A_8 1.219(12) . ?
C12_8 O12A_8 1.215(12) . ?
C12_8 C13_8 1.479(10) . ?
C13_8 C14_8 1.399(11) . ?
C14_8 C15_8 1.388(10) . ?
C14_8 H14_8 0.9500 . ?
C16_8 C17_8 1.388(10) . ?
C16_8 C24_8 1.397(11) . ?
C17_8 C18_8 1.401(11) . ?
C17_8 H17_8 0.9500 . ?
C18_8 C22_8 1.394(12) . ?
C18_8 C19_8 1.480(10) . ?
C19_8 O19A_8 1.218(11) . ?
C21_8 O21A_8 1.216(12) . ?
C21_8 C22_8 1.476(10) . ?
C22_8 C23_8 1.391(11) . ?
C23_8 C24_8 1.385(10) . ?
C23_8 H23_8 0.9500 . ?
C25_8 C26_8 1.377(14) . ?
C25_8 C34_8 1.387(16) . ?
C26_8 H26_8 0.9500 . ?
C28_8 C33_8 1.415(8) . ?
C30_8 C31_8 1.378(14) . ?
C30_8 H30_8 0.9500 . ?
C31_8 C32_8 1.374(13) . ?
C31_8 H31_8 0.9500 . ?
C32_8 C33_8 1.413(11) . ?
C32_8 H32_8 0.9500 . ?
C33_8 C34_8 1.399(13) . ?
C34_8 H34_8 0.9500 . ?
C35_8 C36_8 1.386(13) . ?
C35_8 C44_8 1.394(14) . ?
C36_8 H36_8 0.9500 . ?
C38_8 C43_8 1.417(8) . ?
C40_8 C41_8 1.382(13) . ?
C40_8 H40_8 0.9500 . ?
C41_8 C42_8 1.368(12) . ?
C41_8 H41_8 0.9500 . ?
C42_8 C43_8 1.407(10) . ?
C42_8 H42_8 0.9500 . ?
C43_8 C44_8 1.406(12) . ?
C44_8 H44_8 0.9500 . ?
N11_9 C10_9 1.397(17) . ?
N11_9 C12_9 1.422(17) . ?
N11_9 C25_9 1.435(11) . ?
N20_9 C21_9 1.400(17) . ?
N20_9 C19_9 1.411(17) . ?
N20_9 C35_9 1.438(11) . ?
N27_9 C26_9 1.309(11) . ?
N27_9 C28_9 1.363(8) . ?
N29_9 C30_9 1.318(10) . ?
N29_9 C28_9 1.363(8) . ?
N37_9 C36_9 1.308(11) . ?
N37_9 C38_9 1.362(8) . ?
N39_9 C40_9 1.320(9) . ?
N39_9 C38_9 1.362(8) . ?
C1_9 C2_9 1.540(9) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 C15_9 1.523(10) . ?
C2_9 C16_9 1.526(10) . ?
C2_9 C3_9 1.553(15) . ?
C3_9 C4_9 1.519(19) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3AB_9 0.9900 . ?
C4_9 C5_9 1.550(15) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4AB_9 0.9900 . ?
C5_9 C7_9 1.526(10) . ?
C5_9 C24_9 1.528(10) . ?
C5_9 C6_9 1.540(9) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 C8_9 1.391(11) . ?
C7_9 C15_9 1.396(12) . ?
C8_9 C9_9 1.394(12) . ?
C8_9 H8_9 0.9500 . ?
C9_9 C13_9 1.394(13) . ?
C9_9 C10_9 1.483(10) . ?
C10_9 O10A_9 1.218(13) . ?
C12_9 O12A_9 1.204(13) . ?
C12_9 C13_9 1.477(10) . ?
C13_9 C14_9 1.393(12) . ?
C14_9 C15_9 1.383(11) . ?
C14_9 H14_9 0.9500 . ?
C16_9 C17_9 1.387(11) . ?
C16_9 C24_9 1.394(12) . ?
C17_9 C18_9 1.393(12) . ?
C17_9 H17_9 0.9500 . ?
C18_9 C22_9 1.393(13) . ?
C18_9 C19_9 1.478(10) . ?
C19_9 O19A_9 1.215(13) . ?
C21_9 O21A_9 1.214(13) . ?
C21_9 C22_9 1.477(10) . ?
C22_9 C23_9 1.392(12) . ?
C23_9 C24_9 1.387(11) . ?
C23_9 H23_9 0.9500 . ?
C25_9 C34_9 1.385(16) . ?
C25_9 C26_9 1.392(15) . ?
C26_9 H26_9 0.9500 . ?
C28_9 C33_9 1.416(8) . ?
C30_9 C31_9 1.380(14) . ?
C30_9 H30_9 0.9500 . ?
C31_9 C32_9 1.371(13) . ?
C31_9 H31_9 0.9500 . ?
C32_9 C33_9 1.414(11) . ?
C32_9 H32_9 0.9500 . ?
C33_9 C34_9 1.410(13) . ?
C34_9 H34_9 0.9500 . ?
C35_9 C36_9 1.388(14) . ?
C35_9 C44_9 1.397(16) . ?
C36_9 H36_9 0.9500 . ?
C38_9 C43_9 1.416(8) . ?
C40_9 C41_9 1.373(14) . ?
C40_9 H40_9 0.9500 . ?
C41_9 C42_9 1.367(13) . ?
C41_9 H41_9 0.9500 . ?
C42_9 C43_9 1.414(11) . ?
C42_9 H42_9 0.9500 . ?
C43_9 C44_9 1.411(13) . ?
C44_9 H44_9 0.9500 . ?
N11_10 C10_10 1.389(17) . ?
N11_10 C12_10 1.415(17) . ?
N11_10 C25_10 1.440(11) . ?
N20_10 C21_10 1.397(17) . ?
N20_10 C19_10 1.411(17) . ?
N20_10 C35_10 1.438(11) . ?
N27_10 C26_10 1.310(11) . ?
N27_10 C28_10 1.364(8) . ?
N29_10 C30_10 1.319(10) . ?
N29_10 C28_10 1.362(8) . ?
N37_10 C36_10 1.311(11) . ?
N37_10 C38_10 1.362(8) . ?
N39_10 C40_10 1.318(10) . ?
N39_10 C38_10 1.364(8) . ?
C1_10 C2_10 1.541(9) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C16_10 1.522(10) . ?
C2_10 C15_10 1.526(10) . ?
C2_10 C3_10 1.548(15) . ?
C3_10 C4_10 1.530(19) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 C5_10 1.546(15) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?
C5_10 C7_10 1.526(10) . ?
C5_10 C24_10 1.528(10) . ?
C5_10 C6_10 1.540(9) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 C8_10 1.386(11) . ?
C7_10 C15_10 1.394(12) . ?
C8_10 C9_10 1.394(12) . ?
C8_10 H8_10 0.9500 . ?
C9_10 C13_10 1.394(13) . ?
C9_10 C10_10 1.480(10) . ?
C10_10 O10A_10 1.219(13) . ?
C12_10 O12A_10 1.214(13) . ?
C12_10 C13_10 1.480(10) . ?
C13_10 C14_10 1.392(12) . ?
C14_10 C15_10 1.387(11) . ?
C14_10 H14_10 0.9500 . ?
C16_10 C17_10 1.383(11) . ?
C16_10 C24_10 1.397(12) . ?
C17_10 C18_10 1.391(12) . ?
C17_10 H17_10 0.9500 . ?
C18_10 C22_10 1.399(13) . ?
C18_10 C19_10 1.476(10) . ?
C19_10 O19A_10 1.209(13) . ?
C21_10 O21A_10 1.213(13) . ?
C21_10 C22_10 1.480(10) . ?
C22_10 C23_10 1.394(12) . ?
C23_10 C24_10 1.392(11) . ?
C23_10 H23_10 0.9500 . ?
C25_10 C26_10 1.383(15) . ?
C25_10 C34_10 1.392(16) . ?
C26_10 H26_10 0.9500 . ?
C28_10 C33_10 1.417(8) . ?
C30_10 C31_10 1.374(14) . ?
C30_10 H30_10 0.9500 . ?
C31_10 C32_10 1.368(13) . ?
C31_10 H31_10 0.9500 . ?
C32_10 C33_10 1.414(11) . ?
C32_10 H32_10 0.9500 . ?
C33_10 C34_10 1.409(13) . ?
C34_10 H34_10 0.9500 . ?
C35_10 C44_10 1.382(16) . ?
C35_10 C36_10 1.393(15) . ?
C36_10 H36_10 0.9500 . ?
C38_10 C43_10 1.417(8) . ?
C40_10 C41_10 1.378(14) . ?
C40_10 H40_10 0.9500 . ?
C41_10 C42_10 1.368(13) . ?
C41_10 H41_10 0.9500 . ?
C42_10 C43_10 1.410(11) . ?
C42_10 H42_10 0.9500 . ?
C43_10 C44_10 1.410(13) . ?
C44_10 H44_10 0.9500 . ?
Sb1_11 F2_11 1.804(17) . ?
Sb1_11 F7_11 1.812(16) . ?
Sb1_11 F4_11 1.823(16) . ?
Sb1_11 F6_11 1.828(16) . ?
Sb1_11 F5_11 1.866(17) . ?
Sb1_11 F3_11 1.903(16) . ?
Sb1_12 F7_12 1.793(17) . ?
Sb1_12 F4_12 1.828(17) . ?
Sb1_12 F6_12 1.838(17) . ?
Sb1_12 F2_12 1.843(19) . ?
Sb1_12 F5_12 1.859(17) . ?
Sb1_12 F3_12 1.899(17) . ?
Sb1_13 F7_13 1.814(17) . ?
Sb1_13 F6_13 1.824(17) . ?
Sb1_13 F4_13 1.831(17) . ?
Sb1_13 F2_13 1.854(18) . ?
Sb1_13 F5_13 1.858(17) . ?
Sb1_13 F3_13 1.887(19) . ?
Sb1_14 F4_14 1.817(16) . ?
Sb1_14 F7_14 1.818(16) . ?
Sb1_14 F6_14 1.828(16) . ?
Sb1_14 F2_14 1.863(18) . ?
Sb1_14 F5_14 1.877(17) . ?
Sb1_14 F3_14 1.901(18) . ?
Sb1_15 F7_15 1.799(16) . ?
Sb1_15 F4_15 1.846(16) . ?
Sb1_15 F2_15 1.852(16) . ?
Sb1_15 F6_15 1.854(16) . ?
Sb1_15 F5_15 1.869(16) . ?
Sb1_15 F3_15 1.886(16) . ?
Sb1_16 F7_16 1.784(12) . ?
Sb1_16 F5_16 1.832(12) . ?
Sb1_16 F6_16 1.832(13) . ?
Sb1_16 F4_16 1.842(12) . ?
Sb1_16 F2_16 1.847(14) . ?
Sb1_16 F3_16 1.888(13) . ?

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
N37_4 Pd1_1 N39_3 93.8(6) . . ?
N37_4 Pd1_1 N39_5 90.5(7) . . ?
N39_3 Pd1_1 N39_5 175.4(7) . . ?
N37_4 Pd1_1 N37_2 176.3(6) . . ?
N39_3 Pd1_1 N37_2 85.1(7) . . ?
N39_5 Pd1_1 N37_2 90.5(7) . . ?
N27_3 Pd2_1 N29_4 94.4(7) . . ?
N27_3 Pd2_1 N27_5 173.3(7) . . ?
N29_4 Pd2_1 N27_5 87.3(7) . . ?
N27_3 Pd2_1 N29_2 88.2(8) . . ?
N29_4 Pd2_1 N29_2 177.4(8) . . ?
N27_5 Pd2_1 N29_2 90.2(8) . . ?
N39_9 Pd3_1 N37_6 83.8(15) . . ?
N39_9 Pd3_1 N37_8 94.1(15) . . ?
N37_6 Pd3_1 N37_8 173.9(6) . . ?
N39_9 Pd3_1 N39_7 169.8(15) . . ?
N37_6 Pd3_1 N39_7 86.0(6) . . ?
N37_8 Pd3_1 N39_7 96.1(6) . . ?
N37_6 Pd3_1 N29_10 92.1(15) . . ?
N37_8 Pd3_1 N29_10 85.6(15) . . ?
N39_7 Pd3_1 N29_10 177.0(11) . . ?
N27_7 Pd4_1 N29_6 84.5(10) . . ?
N27_7 Pd4_1 N27_9 165.5(11) . . ?
N29_6 Pd4_1 N27_9 109.8(11) . . ?
N27_7 Pd4_1 N29_8 94.6(9) . . ?
N29_6 Pd4_1 N29_8 179.0(11) . . ?
N27_9 Pd4_1 N29_8 71.2(11) . . ?
N27_7 Pd4_1 N37_10 146.9(10) . . ?
N29_6 Pd4_1 N37_10 63.0(10) . . ?
N29_8 Pd4_1 N37_10 118.0(10) . . ?
C12_2 N11_2 C10_2 112.6(10) . . ?
C12_2 N11_2 C25_2 124.5(12) . . ?
C10_2 N11_2 C25_2 122.8(12) . . ?
C19_2 N20_2 C21_2 112.1(10) . . ?
C19_2 N20_2 C35_2 126.4(12) . . ?
C21_2 N20_2 C35_2 121.5(12) . . ?
C26_2 N27_2 C28_2 119.0(13) . . ?
C30_2 N29_2 C28_2 116.9(11) . . ?
C30_2 N29_2 Pd2_1 127.7(11) . . ?
C28_2 N29_2 Pd2_1 114.2(10) . . ?
C36_2 N37_2 C38_2 119.1(12) . . ?
C36_2 N37_2 Pd1_1 115.8(11) . . ?
C38_2 N37_2 Pd1_1 124.6(9) . . ?
C40_2 N39_2 C38_2 116.8(11) . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C15_2 C2_2 C16_2 101.4(15) . . ?
C15_2 C2_2 C1_2 112.6(14) . . ?
C16_2 C2_2 C1_2 111.4(13) . . ?
C15_2 C2_2 C3_2 107.8(15) . . ?
C16_2 C2_2 C3_2 107.3(16) . . ?
C1_2 C2_2 C3_2 115.3(15) . . ?
C4_2 C3_2 C2_2 112.2(14) . . ?
C4_2 C3_2 H3A_2 109.2 . . ?
C2_2 C3_2 H3A_2 109.2 . . ?
C4_2 C3_2 H3AB_2 109.2 . . ?
C2_2 C3_2 H3AB_2 109.2 . . ?
H3A_2 C3_2 H3AB_2 107.9 . . ?
C3_2 C4_2 C5_2 110.4(14) . . ?
C3_2 C4_2 H4A_2 109.6 . . ?
C5_2 C4_2 H4A_2 109.6 . . ?
C3_2 C4_2 H4AB_2 109.6 . . ?
C5_2 C4_2 H4AB_2 109.6 . . ?
H4A_2 C4_2 H4AB_2 108.1 . . ?
C7_2 C5_2 C24_2 102.5(15) . . ?
C7_2 C5_2 C6_2 110.6(14) . . ?
C24_2 C5_2 C6_2 112.4(14) . . ?
C7_2 C5_2 C4_2 107.4(15) . . ?
C24_2 C5_2 C4_2 106.5(15) . . ?
C6_2 C5_2 C4_2 116.5(15) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C8_2 C7_2 C15_2 121.4(12) . . ?
C8_2 C7_2 C5_2 123.7(13) . . ?
C15_2 C7_2 C5_2 114.8(13) . . ?
C7_2 C8_2 C9_2 117.7(13) . . ?
C7_2 C8_2 H8_2 121.2 . . ?
C9_2 C8_2 H8_2 121.2 . . ?
C8_2 C9_2 C13_2 120.9(11) . . ?
C8_2 C9_2 C10_2 130.9(12) . . ?
C13_2 C9_2 C10_2 108.2(9) . . ?
O10A_2 C10_2 N11_2 125.4(14) . . ?
O10A_2 C10_2 C9_2 129.5(14) . . ?
N11_2 C10_2 C9_2 105.0(10) . . ?
O12A_2 C12_2 N11_2 124.9(14) . . ?
O12A_2 C12_2 C13_2 129.6(14) . . ?
N11_2 C12_2 C13_2 105.4(10) . . ?
C14_2 C13_2 C9_2 121.1(11) . . ?
C14_2 C13_2 C12_2 130.1(12) . . ?
C9_2 C13_2 C12_2 108.8(9) . . ?
C15_2 C14_2 C13_2 117.9(13) . . ?
C15_2 C14_2 H14_2 121.0 . . ?
C13_2 C14_2 H14_2 121.0 . . ?
C14_2 C15_2 C7_2 121.0(12) . . ?
C14_2 C15_2 C2_2 125.4(13) . . ?
C7_2 C15_2 C2_2 113.5(13) . . ?
C17_2 C16_2 C24_2 122.2(12) . . ?
C17_2 C16_2 C2_2 124.1(13) . . ?
C24_2 C16_2 C2_2 113.7(13) . . ?
C16_2 C17_2 C18_2 117.4(13) . . ?
C16_2 C17_2 H17_2 121.3 . . ?
C18_2 C17_2 H17_2 121.3 . . ?
C17_2 C18_2 C22_2 120.8(11) . . ?
C17_2 C18_2 C19_2 130.5(12) . . ?
C22_2 C18_2 C19_2 108.6(9) . . ?
O19A_2 C19_2 N20_2 125.8(14) . . ?
O19A_2 C19_2 C18_2 128.5(14) . . ?
N20_2 C19_2 C18_2 105.6(10) . . ?
O21A_2 C21_2 N20_2 126.0(14) . . ?
O21A_2 C21_2 C22_2 128.9(14) . . ?
N20_2 C21_2 C22_2 105.1(10) . . ?
C18_2 C22_2 C23_2 121.6(11) . . ?
C18_2 C22_2 C21_2 108.5(9) . . ?
C23_2 C22_2 C21_2 129.9(12) . . ?
C24_2 C23_2 C22_2 117.9(13) . . ?
C24_2 C23_2 H23_2 121.1 . . ?
C22_2 C23_2 H23_2 121.1 . . ?
C23_2 C24_2 C16_2 120.2(11) . . ?
C23_2 C24_2 C5_2 125.1(13) . . ?
C16_2 C24_2 C5_2 114.7(13) . . ?
C34_2 C25_2 C26_2 118.4(13) . . ?
C34_2 C25_2 N11_2 121.1(14) . . ?
C26_2 C25_2 N11_2 120.4(14) . . ?
N27_2 C26_2 C25_2 123.8(16) . . ?
N27_2 C26_2 H26_2 118.1 . . ?
C25_2 C26_2 H26_2 118.1 . . ?
N29_2 C28_2 N27_2 115.7(9) . . ?
N29_2 C28_2 C33_2 122.3(8) . . ?
N27_2 C28_2 C33_2 121.9(9) . . ?
N29_2 C30_2 C31_2 125.4(13) . . ?
N29_2 C30_2 H30_2 117.3 . . ?
C31_2 C30_2 H30_2 117.3 . . ?
C30_2 C31_2 C32_2 118.9(12) . . ?
C30_2 C31_2 H31_2 120.6 . . ?
C32_2 C31_2 H31_2 120.6 . . ?
C31_2 C32_2 C33_2 118.5(12) . . ?
C31_2 C32_2 H32_2 120.7 . . ?
C33_2 C32_2 H32_2 120.7 . . ?
C32_2 C33_2 C28_2 117.9(9) . . ?
C32_2 C33_2 C34_2 124.9(12) . . ?
C28_2 C33_2 C34_2 117.2(12) . . ?
C25_2 C34_2 C33_2 119.6(15) . . ?
C25_2 C34_2 H34_2 120.2 . . ?
C33_2 C34_2 H34_2 120.2 . . ?
C44_2 C35_2 C36_2 119.1(13) . . ?
C44_2 C35_2 N20_2 120.3(14) . . ?
C36_2 C35_2 N20_2 120.4(14) . . ?
N37_2 C36_2 C35_2 122.6(15) . . ?
N37_2 C36_2 H36_2 118.7 . . ?
C35_2 C36_2 H36_2 118.7 . . ?
N39_2 C38_2 N37_2 115.4(9) . . ?
N39_2 C38_2 C43_2 122.0(8) . . ?
N37_2 C38_2 C43_2 122.6(9) . . ?
N39_2 C40_2 C41_2 125.4(13) . . ?
N39_2 C40_2 H40_2 117.3 . . ?
C41_2 C40_2 H40_2 117.3 . . ?
C42_2 C41_2 C40_2 118.9(12) . . ?
C42_2 C41_2 H41_2 120.6 . . ?
C40_2 C41_2 H41_2 120.6 . . ?
C41_2 C42_2 C43_2 118.5(11) . . ?
C41_2 C42_2 H42_2 120.7 . . ?
C43_2 C42_2 H42_2 120.7 . . ?
C44_2 C43_2 C42_2 125.4(12) . . ?
C44_2 C43_2 C38_2 116.2(12) . . ?
C42_2 C43_2 C38_2 118.4(9) . . ?
C35_2 C44_2 C43_2 120.3(16) . . ?
C35_2 C44_2 H44_2 119.9 . . ?
C43_2 C44_2 H44_2 119.9 . . ?
C10_3 N11_3 C12_3 111.6(10) . . ?
C10_3 N11_3 C25_3 121.9(12) . . ?
C12_3 N11_3 C25_3 126.5(12) . . ?
C21_3 N20_3 C19_3 111.8(10) . . ?
C21_3 N20_3 C35_3 124.5(12) . . ?
C19_3 N20_3 C35_3 123.7(12) . . ?
C26_3 N27_3 C28_3 118.0(13) . . ?
C26_3 N27_3 Pd2_1 119.8(12) . . ?
C28_3 N27_3 Pd2_1 119.8(10) . . ?
C30_3 N29_3 C28_3 116.8(11) . . ?
C36_3 N37_3 C38_3 118.3(12) . . ?
C40_3 N39_3 C38_3 118.0(10) . . ?
C40_3 N39_3 Pd1_1 120.5(10) . . ?
C38_3 N39_3 Pd1_1 121.0(9) . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C16_3 C2_3 C15_3 106.4(15) . . ?
C16_3 C2_3 C1_3 112.3(13) . . ?
C15_3 C2_3 C1_3 114.5(13) . . ?
C16_3 C2_3 C3_3 107.1(15) . . ?
C15_3 C2_3 C3_3 103.8(15) . . ?
C1_3 C2_3 C3_3 112.2(15) . . ?
C4_3 C3_3 C2_3 111.7(14) . . ?
C4_3 C3_3 H3A_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.3 . . ?
C4_3 C3_3 H3AB_3 109.3 . . ?
C2_3 C3_3 H3AB_3 109.3 . . ?
H3A_3 C3_3 H3AB_3 107.9 . . ?
C3_3 C4_3 C5_3 110.6(14) . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C5_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4AB_3 109.5 . . ?
C5_3 C4_3 H4AB_3 109.5 . . ?
H4A_3 C4_3 H4AB_3 108.1 . . ?
C7_3 C5_3 C24_3 106.1(14) . . ?
C7_3 C5_3 C6_3 113.0(13) . . ?
C24_3 C5_3 C6_3 114.0(13) . . ?
C7_3 C5_3 C4_3 104.6(15) . . ?
C24_3 C5_3 C4_3 105.1(15) . . ?
C6_3 C5_3 C4_3 113.2(15) . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C8_3 C7_3 C15_3 119.9(11) . . ?
C8_3 C7_3 C5_3 124.1(13) . . ?
C15_3 C7_3 C5_3 115.9(13) . . ?
C7_3 C8_3 C9_3 118.6(13) . . ?
C7_3 C8_3 H8_3 120.7 . . ?
C9_3 C8_3 H8_3 120.7 . . ?
C8_3 C9_3 C13_3 121.6(11) . . ?
C8_3 C9_3 C10_3 130.0(12) . . ?
C13_3 C9_3 C10_3 108.3(9) . . ?
O10A_3 C10_3 N11_3 124.8(14) . . ?
O10A_3 C10_3 C9_3 129.3(15) . . ?
N11_3 C10_3 C9_3 105.9(10) . . ?
O12A_3 C12_3 N11_3 125.2(14) . . ?
O12A_3 C12_3 C13_3 129.1(15) . . ?
N11_3 C12_3 C13_3 105.7(10) . . ?
C14_3 C13_3 C9_3 119.4(11) . . ?
C14_3 C13_3 C12_3 132.1(12) . . ?
C9_3 C13_3 C12_3 108.5(9) . . ?
C15_3 C14_3 C13_3 119.3(13) . . ?
C15_3 C14_3 H14_3 120.3 . . ?
C13_3 C14_3 H14_3 120.3 . . ?
C14_3 C15_3 C7_3 120.7(12) . . ?
C14_3 C15_3 C2_3 126.8(13) . . ?
C7_3 C15_3 C2_3 112.4(12) . . ?
C17_3 C16_3 C24_3 121.3(11) . . ?
C17_3 C16_3 C2_3 124.7(12) . . ?
C24_3 C16_3 C2_3 114.0(12) . . ?
C16_3 C17_3 C18_3 118.0(12) . . ?
C16_3 C17_3 H17_3 121.0 . . ?
C18_3 C17_3 H17_3 121.0 . . ?
C22_3 C18_3 C17_3 121.0(11) . . ?
C22_3 C18_3 C19_3 108.1(9) . . ?
C17_3 C18_3 C19_3 130.9(11) . . ?
O19A_3 C19_3 N20_3 124.1(13) . . ?
O19A_3 C19_3 C18_3 130.2(14) . . ?
N20_3 C19_3 C18_3 105.7(10) . . ?
O21A_3 C21_3 N20_3 126.1(14) . . ?
O21A_3 C21_3 C22_3 128.1(14) . . ?
N20_3 C21_3 C22_3 105.8(10) . . ?
C23_3 C22_3 C18_3 120.2(11) . . ?
C23_3 C22_3 C21_3 131.2(11) . . ?
C18_3 C22_3 C21_3 108.5(9) . . ?
C24_3 C23_3 C22_3 119.2(13) . . ?
C24_3 C23_3 H23_3 120.4 . . ?
C22_3 C23_3 H23_3 120.4 . . ?
C23_3 C24_3 C16_3 120.3(11) . . ?
C23_3 C24_3 C5_3 125.4(12) . . ?
C16_3 C24_3 C5_3 114.2(12) . . ?
C34_3 C25_3 C26_3 117.0(14) . . ?
C34_3 C25_3 N11_3 122.8(14) . . ?
C26_3 C25_3 N11_3 120.1(14) . . ?
N27_3 C26_3 C25_3 124.9(16) . . ?
N27_3 C26_3 H26_3 117.5 . . ?
C25_3 C26_3 H26_3 117.5 . . ?
N29_3 C28_3 N27_3 115.4(9) . . ?
N29_3 C28_3 C33_3 122.3(8) . . ?
N27_3 C28_3 C33_3 122.3(9) . . ?
N29_3 C30_3 C31_3 126.0(13) . . ?
N29_3 C30_3 H30_3 117.0 . . ?
C31_3 C30_3 H30_3 117.0 . . ?
C32_3 C31_3 C30_3 118.1(13) . . ?
C32_3 C31_3 H31_3 120.9 . . ?
C30_3 C31_3 H31_3 120.9 . . ?
C31_3 C32_3 C33_3 119.3(12) . . ?
C31_3 C32_3 H32_3 120.3 . . ?
C33_3 C32_3 H32_3 120.3 . . ?
C34_3 C33_3 C28_3 116.3(12) . . ?
C34_3 C33_3 C32_3 126.2(13) . . ?
C28_3 C33_3 C32_3 117.5(9) . . ?
C25_3 C34_3 C33_3 121.4(17) . . ?
C25_3 C34_3 H34_3 119.3 . . ?
C33_3 C34_3 H34_3 119.3 . . ?
C44_3 C35_3 C36_3 118.9(13) . . ?
C44_3 C35_3 N20_3 120.4(13) . . ?
C36_3 C35_3 N20_3 120.7(13) . . ?
N37_3 C36_3 C35_3 123.5(15) . . ?
N37_3 C36_3 H36_3 118.3 . . ?
C35_3 C36_3 H36_3 118.3 . . ?
N39_3 C38_3 N37_3 115.8(9) . . ?
N39_3 C38_3 C43_3 121.6(8) . . ?
N37_3 C38_3 C43_3 122.6(9) . . ?
N39_3 C40_3 C41_3 124.9(12) . . ?
N39_3 C40_3 H40_3 117.5 . . ?
C41_3 C40_3 H40_3 117.5 . . ?
C42_3 C41_3 C40_3 118.6(12) . . ?
C42_3 C41_3 H41_3 120.7 . . ?
C40_3 C41_3 H41_3 120.7 . . ?
C41_3 C42_3 C43_3 119.3(11) . . ?
C41_3 C42_3 H42_3 120.4 . . ?
C43_3 C42_3 H42_3 120.4 . . ?
C44_3 C43_3 C42_3 125.1(12) . . ?
C44_3 C43_3 C38_3 117.0(11) . . ?
C42_3 C43_3 C38_3 117.6(9) . . ?
C35_3 C44_3 C43_3 119.7(15) . . ?
C35_3 C44_3 H44_3 120.1 . . ?
C43_3 C44_3 H44_3 120.1 . . ?
C12_4 N11_4 C10_4 111.1(10) . . ?
C12_4 N11_4 C25_4 124.7(12) . . ?
C10_4 N11_4 C25_4 124.1(12) . . ?
C21_4 N20_4 C19_4 111.1(10) . . ?
C21_4 N20_4 C35_4 127.1(12) . . ?
C19_4 N20_4 C35_4 121.8(12) . . ?
C26_4 N27_4 C28_4 117.5(13) . . ?
C30_4 N29_4 C28_4 116.9(11) . . ?
C30_4 N29_4 Pd2_1 117.9(11) . . ?
C28_4 N29_4 Pd2_1 124.0(10) . . ?
C36_4 N37_4 C38_4 116.6(12) . . ?
C36_4 N37_4 Pd1_1 122.2(11) . . ?
C38_4 N37_4 Pd1_1 120.9(9) . . ?
C40_4 N39_4 C38_4 116.7(10) . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C15_4 C2_4 C16_4 104.6(15) . . ?
C15_4 C2_4 C1_4 112.4(14) . . ?
C16_4 C2_4 C1_4 112.2(14) . . ?
C15_4 C2_4 C3_4 105.0(15) . . ?
C16_4 C2_4 C3_4 107.0(15) . . ?
C1_4 C2_4 C3_4 114.9(16) . . ?
C4_4 C3_4 C2_4 111.6(15) . . ?
C4_4 C3_4 H3A_4 109.3 . . ?
C2_4 C3_4 H3A_4 109.3 . . ?
C4_4 C3_4 H3AB_4 109.3 . . ?
C2_4 C3_4 H3AB_4 109.3 . . ?
H3A_4 C3_4 H3AB_4 108.0 . . ?
C3_4 C4_4 C5_4 111.0(15) . . ?
C3_4 C4_4 H4A_4 109.4 . . ?
C5_4 C4_4 H4A_4 109.4 . . ?
C3_4 C4_4 H4AB_4 109.4 . . ?
C5_4 C4_4 H4AB_4 109.4 . . ?
H4A_4 C4_4 H4AB_4 108.0 . . ?
C7_4 C5_4 C24_4 105.4(15) . . ?
C7_4 C5_4 C6_4 112.6(14) . . ?
C24_4 C5_4 C6_4 110.5(14) . . ?
C7_4 C5_4 C4_4 106.2(15) . . ?
C24_4 C5_4 C4_4 105.6(16) . . ?
C6_4 C5_4 C4_4 115.8(16) . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C8_4 C7_4 C15_4 120.3(11) . . ?
C8_4 C7_4 C5_4 125.1(13) . . ?
C15_4 C7_4 C5_4 114.4(13) . . ?
C7_4 C8_4 C9_4 118.9(13) . . ?
C7_4 C8_4 H8_4 120.5 . . ?
C9_4 C8_4 H8_4 120.5 . . ?
C13_4 C9_4 C8_4 120.5(11) . . ?
C13_4 C9_4 C10_4 108.2(9) . . ?
C8_4 C9_4 C10_4 131.2(12) . . ?
O10A_4 C10_4 N11_4 123.7(14) . . ?
O10A_4 C10_4 C9_4 130.4(15) . . ?
N11_4 C10_4 C9_4 105.9(10) . . ?
O12A_4 C12_4 N11_4 124.8(14) . . ?
O12A_4 C12_4 C13_4 128.8(14) . . ?
N11_4 C12_4 C13_4 106.3(10) . . ?
C14_4 C13_4 C9_4 120.7(11) . . ?
C14_4 C13_4 C12_4 130.9(12) . . ?
C9_4 C13_4 C12_4 108.4(9) . . ?
C15_4 C14_4 C13_4 118.7(13) . . ?
C15_4 C14_4 H14_4 120.6 . . ?
C13_4 C14_4 H14_4 120.6 . . ?
C14_4 C15_4 C7_4 120.8(12) . . ?
C14_4 C15_4 C2_4 125.6(13) . . ?
C7_4 C15_4 C2_4 113.4(13) . . ?
C17_4 C16_4 C24_4 120.0(11) . . ?
C17_4 C16_4 C2_4 125.2(13) . . ?
C24_4 C16_4 C2_4 114.8(13) . . ?
C16_4 C17_4 C18_4 120.0(13) . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C17_4 C18_4 C22_4 120.1(11) . . ?
C17_4 C18_4 C19_4 131.5(12) . . ?
C22_4 C18_4 C19_4 108.3(9) . . ?
O19A_4 C19_4 N20_4 124.1(14) . . ?
O19A_4 C19_4 C18_4 130.2(14) . . ?
N20_4 C19_4 C18_4 105.7(10) . . ?
O21A_4 C21_4 N20_4 124.2(14) . . ?
O21A_4 C21_4 C22_4 129.2(14) . . ?
N20_4 C21_4 C22_4 106.6(10) . . ?
C23_4 C22_4 C18_4 119.5(11) . . ?
C23_4 C22_4 C21_4 132.2(12) . . ?
C18_4 C22_4 C21_4 108.3(9) . . ?
C24_4 C23_4 C22_4 120.7(13) . . ?
C24_4 C23_4 H23_4 119.7 . . ?
C22_4 C23_4 H23_4 119.7 . . ?
C23_4 C24_4 C16_4 119.7(12) . . ?
C23_4 C24_4 C5_4 127.1(13) . . ?
C16_4 C24_4 C5_4 113.1(13) . . ?
C26_4 C25_4 C34_4 117.3(13) . . ?
C26_4 C25_4 N11_4 120.2(14) . . ?
C34_4 C25_4 N11_4 122.6(14) . . ?
N27_4 C26_4 C25_4 126.2(16) . . ?
N27_4 C26_4 H26_4 116.9 . . ?
C25_4 C26_4 H26_4 116.9 . . ?
N29_4 C28_4 N27_4 115.5(9) . . ?
N29_4 C28_4 C33_4 122.8(8) . . ?
N27_4 C28_4 C33_4 121.7(9) . . ?
N29_4 C30_4 C31_4 124.8(13) . . ?
N29_4 C30_4 H30_4 117.6 . . ?
C31_4 C30_4 H30_4 117.6 . . ?
C32_4 C31_4 C30_4 119.2(12) . . ?
C32_4 C31_4 H31_4 120.4 . . ?
C30_4 C31_4 H31_4 120.4 . . ?
C31_4 C32_4 C33_4 118.7(11) . . ?
C31_4 C32_4 H32_4 120.7 . . ?
C33_4 C32_4 H32_4 120.7 . . ?
C34_4 C33_4 C32_4 124.6(12) . . ?
C34_4 C33_4 C28_4 117.9(12) . . ?
C32_4 C33_4 C28_4 117.5(9) . . ?
C25_4 C34_4 C33_4 119.4(16) . . ?
C25_4 C34_4 H34_4 120.3 . . ?
C33_4 C34_4 H34_4 120.3 . . ?
C44_4 C35_4 C36_4 118.7(13) . . ?
C44_4 C35_4 N20_4 121.8(13) . . ?
C36_4 C35_4 N20_4 119.5(13) . . ?
N37_4 C36_4 C35_4 125.8(16) . . ?
N37_4 C36_4 H36_4 117.1 . . ?
C35_4 C36_4 H36_4 117.1 . . ?
N39_4 C38_4 N37_4 114.9(9) . . ?
N39_4 C38_4 C43_4 122.3(8) . . ?
N37_4 C38_4 C43_4 122.7(9) . . ?
N39_4 C40_4 C41_4 125.6(13) . . ?
N39_4 C40_4 H40_4 117.2 . . ?
C41_4 C40_4 H40_4 117.2 . . ?
C40_4 C41_4 C42_4 118.9(12) . . ?
C40_4 C41_4 H41_4 120.6 . . ?
C42_4 C41_4 H41_4 120.6 . . ?
C41_4 C42_4 C43_4 118.7(11) . . ?
C41_4 C42_4 H42_4 120.6 . . ?
C43_4 C42_4 H42_4 120.6 . . ?
C38_4 C43_4 C44_4 118.2(12) . . ?
C38_4 C43_4 C42_4 117.7(9) . . ?
C44_4 C43_4 C42_4 124.0(12) . . ?
C35_4 C44_4 C43_4 118.0(15) . . ?
C35_4 C44_4 H44_4 121.0 . . ?
C43_4 C44_4 H44_4 121.0 . . ?
C12_5 N11_5 C10_5 112.1(10) . . ?
C12_5 N11_5 C25_5 122.5(12) . . ?
C10_5 N11_5 C25_5 125.5(12) . . ?
C19_5 N20_5 C21_5 112.0(10) . . ?
C19_5 N20_5 C35_5 124.6(12) . . ?
C21_5 N20_5 C35_5 123.4(12) . . ?
C26_5 N27_5 C28_5 119.9(13) . . ?
C26_5 N27_5 Pd2_1 117.8(12) . . ?
C28_5 N27_5 Pd2_1 122.2(9) . . ?
C30_5 N29_5 C28_5 116.3(11) . . ?
C36_5 N37_5 C38_5 117.5(12) . . ?
C40_5 N39_5 C38_5 117.5(10) . . ?
C40_5 N39_5 Pd1_1 125.6(11) . . ?
C38_5 N39_5 Pd1_1 116.7(9) . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C15_5 C2_5 C16_5 104.3(16) . . ?
C15_5 C2_5 C1_5 111.5(14) . . ?
C16_5 C2_5 C1_5 113.6(14) . . ?
C15_5 C2_5 C3_5 103.5(16) . . ?
C16_5 C2_5 C3_5 107.6(16) . . ?
C1_5 C2_5 C3_5 115.4(17) . . ?
C4_5 C3_5 C2_5 111.4(15) . . ?
C4_5 C3_5 H3A_5 109.4 . . ?
C2_5 C3_5 H3A_5 109.4 . . ?
C4_5 C3_5 H3AB_5 109.4 . . ?
C2_5 C3_5 H3AB_5 109.4 . . ?
H3A_5 C3_5 H3AB_5 108.0 . . ?
C3_5 C4_5 C5_5 112.2(16) . . ?
C3_5 C4_5 H4A_5 109.2 . . ?
C5_5 C4_5 H4A_5 109.2 . . ?
C3_5 C4_5 H4AB_5 109.2 . . ?
C5_5 C4_5 H4AB_5 109.2 . . ?
H4A_5 C4_5 H4AB_5 107.9 . . ?
C7_5 C5_5 C24_5 103.7(16) . . ?
C7_5 C5_5 C4_5 105.4(16) . . ?
C24_5 C5_5 C4_5 105.3(17) . . ?
C7_5 C5_5 C6_5 113.6(15) . . ?
C24_5 C5_5 C6_5 111.7(14) . . ?
C4_5 C5_5 C6_5 116.1(17) . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C8_5 C7_5 C15_5 120.9(12) . . ?
C8_5 C7_5 C5_5 123.8(13) . . ?
C15_5 C7_5 C5_5 115.3(13) . . ?
C7_5 C8_5 C9_5 118.9(13) . . ?
C7_5 C8_5 H8_5 120.6 . . ?
C9_5 C8_5 H8_5 120.6 . . ?
C13_5 C9_5 C8_5 119.9(11) . . ?
C13_5 C9_5 C10_5 109.4(9) . . ?
C8_5 C9_5 C10_5 130.7(12) . . ?
O10A_5 C10_5 N11_5 123.5(14) . . ?
O10A_5 C10_5 C9_5 131.6(15) . . ?
N11_5 C10_5 C9_5 104.9(10) . . ?
O12A_5 C12_5 N11_5 123.9(14) . . ?
O12A_5 C12_5 C13_5 130.9(14) . . ?
N11_5 C12_5 C13_5 105.2(10) . . ?
C9_5 C13_5 C14_5 121.2(11) . . ?
C9_5 C13_5 C12_5 108.4(9) . . ?
C14_5 C13_5 C12_5 130.5(12) . . ?
C15_5 C14_5 C13_5 118.6(13) . . ?
C15_5 C14_5 H14_5 120.7 . . ?
C13_5 C14_5 H14_5 120.7 . . ?
C14_5 C15_5 C7_5 120.4(12) . . ?
C14_5 C15_5 C2_5 125.7(13) . . ?
C7_5 C15_5 C2_5 113.9(13) . . ?
C17_5 C16_5 C24_5 120.4(12) . . ?
C17_5 C16_5 C2_5 125.0(13) . . ?
C24_5 C16_5 C2_5 114.3(13) . . ?
C16_5 C17_5 C18_5 117.9(13) . . ?
C16_5 C17_5 H17_5 121.0 . . ?
C18_5 C17_5 H17_5 121.0 . . ?
C22_5 C18_5 C17_5 121.1(11) . . ?
C22_5 C18_5 C19_5 108.2(9) . . ?
C17_5 C18_5 C19_5 130.7(12) . . ?
O19A_5 C19_5 N20_5 124.4(14) . . ?
O19A_5 C19_5 C18_5 129.8(15) . . ?
N20_5 C19_5 C18_5 105.8(10) . . ?
O21A_5 C21_5 N20_5 125.9(14) . . ?
O21A_5 C21_5 C22_5 129.0(15) . . ?
N20_5 C21_5 C22_5 105.1(10) . . ?
C18_5 C22_5 C23_5 121.4(11) . . ?
C18_5 C22_5 C21_5 108.9(9) . . ?
C23_5 C22_5 C21_5 129.7(12) . . ?
C24_5 C23_5 C22_5 117.1(13) . . ?
C24_5 C23_5 H23_5 121.4 . . ?
C22_5 C23_5 H23_5 121.4 . . ?
C23_5 C24_5 C16_5 121.5(12) . . ?
C23_5 C24_5 C5_5 123.3(13) . . ?
C16_5 C24_5 C5_5 114.4(13) . . ?
C34_5 C25_5 C26_5 118.8(13) . . ?
C34_5 C25_5 N11_5 122.1(14) . . ?
C26_5 C25_5 N11_5 119.1(14) . . ?
N27_5 C26_5 C25_5 122.9(16) . . ?
N27_5 C26_5 H26_5 118.6 . . ?
C25_5 C26_5 H26_5 118.6 . . ?
N29_5 C28_5 N27_5 115.5(9) . . ?
N29_5 C28_5 C33_5 122.8(8) . . ?
N27_5 C28_5 C33_5 121.7(9) . . ?
N29_5 C30_5 C31_5 125.5(13) . . ?
N29_5 C30_5 H30_5 117.3 . . ?
C31_5 C30_5 H30_5 117.3 . . ?
C32_5 C31_5 C30_5 119.3(13) . . ?
C32_5 C31_5 H31_5 120.3 . . ?
C30_5 C31_5 H31_5 120.3 . . ?
C31_5 C32_5 C33_5 118.6(12) . . ?
C31_5 C32_5 H32_5 120.7 . . ?
C33_5 C32_5 H32_5 120.7 . . ?
C34_5 C33_5 C32_5 125.5(13) . . ?
C34_5 C33_5 C28_5 117.0(12) . . ?
C32_5 C33_5 C28_5 117.5(9) . . ?
C25_5 C34_5 C33_5 119.7(16) . . ?
C25_5 C34_5 H34_5 120.1 . . ?
C33_5 C34_5 H34_5 120.1 . . ?
C44_5 C35_5 C36_5 118.9(13) . . ?
C44_5 C35_5 N20_5 119.9(13) . . ?
C36_5 C35_5 N20_5 121.1(13) . . ?
N37_5 C36_5 C35_5 124.5(16) . . ?
N37_5 C36_5 H36_5 117.7 . . ?
C35_5 C36_5 H36_5 117.7 . . ?
N39_5 C38_5 N37_5 115.6(9) . . ?
N39_5 C38_5 C43_5 122.0(8) . . ?
N37_5 C38_5 C43_5 122.4(9) . . ?
N39_5 C40_5 C41_5 124.8(13) . . ?
N39_5 C40_5 H40_5 117.6 . . ?
C41_5 C40_5 H40_5 117.6 . . ?
C42_5 C41_5 C40_5 119.3(12) . . ?
C42_5 C41_5 H41_5 120.3 . . ?
C40_5 C41_5 H41_5 120.3 . . ?
C41_5 C42_5 C43_5 118.9(11) . . ?
C41_5 C42_5 H42_5 120.5 . . ?
C43_5 C42_5 H42_5 120.5 . . ?
C44_5 C43_5 C42_5 124.5(12) . . ?
C44_5 C43_5 C38_5 118.1(12) . . ?
C42_5 C43_5 C38_5 117.4(9) . . ?
C35_5 C44_5 C43_5 118.6(15) . . ?
C35_5 C44_5 H44_5 120.7 . . ?
C43_5 C44_5 H44_5 120.7 . . ?
C12_6 N11_6 C10_6 111.5(11) . . ?
C12_6 N11_6 C25_6 125.3(13) . . ?
C10_6 N11_6 C25_6 123.1(13) . . ?
C19_6 N20_6 C21_6 112.2(10) . . ?
C19_6 N20_6 C35_6 126.1(12) . . ?
C21_6 N20_6 C35_6 121.6(12) . . ?
C26_6 N27_6 C28_6 117.6(14) . . ?
C30_6 N29_6 C28_6 116.3(11) . . ?
C30_6 N29_6 Pd4_1 124.3(14) . . ?
C28_6 N29_6 Pd4_1 119.4(13) . . ?
C36_6 N37_6 C38_6 120.4(12) . . ?
C36_6 N37_6 Pd3_1 117.7(11) . . ?
C38_6 N37_6 Pd3_1 121.5(9) . . ?
C40_6 N39_6 C38_6 117.7(10) . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C16_6 C2_6 C15_6 104.6(16) . . ?
C16_6 C2_6 C1_6 113.5(14) . . ?
C15_6 C2_6 C1_6 112.5(15) . . ?
C16_6 C2_6 C3_6 106.2(17) . . ?
C15_6 C2_6 C3_6 105.0(17) . . ?
C1_6 C2_6 C3_6 114.2(17) . . ?
C4_6 C3_6 C2_6 111.5(16) . . ?
C4_6 C3_6 H3A_6 109.3 . . ?
C2_6 C3_6 H3A_6 109.3 . . ?
C4_6 C3_6 H3AB_6 109.3 . . ?
C2_6 C3_6 H3AB_6 109.3 . . ?
H3A_6 C3_6 H3AB_6 108.0 . . ?
C3_6 C4_6 C5_6 111.9(16) . . ?
C3_6 C4_6 H4A_6 109.2 . . ?
C5_6 C4_6 H4A_6 109.2 . . ?
C3_6 C4_6 H4AB_6 109.2 . . ?
C5_6 C4_6 H4AB_6 109.2 . . ?
H4A_6 C4_6 H4AB_6 107.9 . . ?
C24_6 C5_6 C7_6 105.7(17) . . ?
C24_6 C5_6 C6_6 112.8(14) . . ?
C7_6 C5_6 C6_6 111.6(14) . . ?
C24_6 C5_6 C4_6 106.9(17) . . ?
C7_6 C5_6 C4_6 101.3(17) . . ?
C6_6 C5_6 C4_6 117.5(18) . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C8_6 C7_6 C15_6 121.3(13) . . ?
C8_6 C7_6 C5_6 124.0(14) . . ?
C15_6 C7_6 C5_6 113.9(14) . . ?
C7_6 C8_6 C9_6 117.4(14) . . ?
C7_6 C8_6 H8_6 121.3 . . ?
C9_6 C8_6 H8_6 121.3 . . ?
C13_6 C9_6 C8_6 120.7(12) . . ?
C13_6 C9_6 C10_6 108.4(9) . . ?
C8_6 C9_6 C10_6 130.9(13) . . ?
O10A_6 C10_6 N11_6 125.2(15) . . ?
O10A_6 C10_6 C9_6 129.2(16) . . ?
N11_6 C10_6 C9_6 105.6(10) . . ?
O12A_6 C12_6 N11_6 126.2(16) . . ?
O12A_6 C12_6 C13_6 127.9(16) . . ?
N11_6 C12_6 C13_6 105.9(10) . . ?
C9_6 C13_6 C14_6 121.8(12) . . ?
C9_6 C13_6 C12_6 108.6(9) . . ?
C14_6 C13_6 C12_6 129.5(12) . . ?
C15_6 C14_6 C13_6 116.8(14) . . ?
C15_6 C14_6 H14_6 121.6 . . ?
C13_6 C14_6 H14_6 121.6 . . ?
C14_6 C15_6 C7_6 120.6(12) . . ?
C14_6 C15_6 C2_6 123.6(14) . . ?
C7_6 C15_6 C2_6 115.1(14) . . ?
C17_6 C16_6 C24_6 121.7(12) . . ?
C17_6 C16_6 C2_6 125.1(13) . . ?
C24_6 C16_6 C2_6 113.1(13) . . ?
C16_6 C17_6 C18_6 117.7(13) . . ?
C16_6 C17_6 H17_6 121.2 . . ?
C18_6 C17_6 H17_6 121.2 . . ?
C22_6 C18_6 C17_6 121.1(11) . . ?
C22_6 C18_6 C19_6 108.3(9) . . ?
C17_6 C18_6 C19_6 130.5(12) . . ?
O19A_6 C19_6 N20_6 123.8(14) . . ?
O19A_6 C19_6 C18_6 130.3(14) . . ?
N20_6 C19_6 C18_6 105.9(10) . . ?
O21A_6 C21_6 N20_6 123.8(13) . . ?
O21A_6 C21_6 C22_6 131.2(14) . . ?
N20_6 C21_6 C22_6 105.0(10) . . ?
C23_6 C22_6 C18_6 120.2(11) . . ?
C23_6 C22_6 C21_6 131.3(12) . . ?
C18_6 C22_6 C21_6 108.5(9) . . ?
C24_6 C23_6 C22_6 119.1(13) . . ?
C24_6 C23_6 H23_6 120.4 . . ?
C22_6 C23_6 H23_6 120.4 . . ?
C23_6 C24_6 C16_6 120.2(12) . . ?
C23_6 C24_6 C5_6 123.6(13) . . ?
C16_6 C24_6 C5_6 116.2(13) . . ?
C26_6 C25_6 C34_6 117.6(15) . . ?
C26_6 C25_6 N11_6 121.2(16) . . ?
C34_6 C25_6 N11_6 121.2(16) . . ?
N27_6 C26_6 C25_6 125.9(18) . . ?
N27_6 C26_6 H26_6 117.1 . . ?
C25_6 C26_6 H26_6 117.1 . . ?
N27_6 C28_6 N29_6 115.2(9) . . ?
N27_6 C28_6 C33_6 122.1(9) . . ?
N29_6 C28_6 C33_6 122.7(9) . . ?
N29_6 C30_6 C31_6 125.2(13) . . ?
N29_6 C30_6 H30_6 117.4 . . ?
C31_6 C30_6 H30_6 117.4 . . ?
C32_6 C31_6 C30_6 119.6(13) . . ?
C32_6 C31_6 H31_6 120.2 . . ?
C30_6 C31_6 H31_6 120.2 . . ?
C31_6 C32_6 C33_6 118.0(12) . . ?
C31_6 C32_6 H32_6 121.0 . . ?
C33_6 C32_6 H32_6 121.0 . . ?
C32_6 C33_6 C28_6 118.1(9) . . ?
C32_6 C33_6 C34_6 124.3(13) . . ?
C28_6 C33_6 C34_6 117.6(13) . . ?
C25_6 C34_6 C33_6 119.2(18) . . ?
C25_6 C34_6 H34_6 120.4 . . ?
C33_6 C34_6 H34_6 120.4 . . ?
C44_6 C35_6 C36_6 118.5(13) . . ?
C44_6 C35_6 N20_6 121.8(13) . . ?
C36_6 C35_6 N20_6 119.5(13) . . ?
N37_6 C36_6 C35_6 122.3(15) . . ?
N37_6 C36_6 H36_6 118.9 . . ?
C35_6 C36_6 H36_6 118.9 . . ?
N37_6 C38_6 N39_6 116.1(9) . . ?
N37_6 C38_6 C43_6 121.8(9) . . ?
N39_6 C38_6 C43_6 122.1(8) . . ?
N39_6 C40_6 C41_6 124.5(12) . . ?
N39_6 C40_6 H40_6 117.8 . . ?
C41_6 C40_6 H40_6 117.8 . . ?
C42_6 C41_6 C40_6 118.5(12) . . ?
C42_6 C41_6 H41_6 120.7 . . ?
C40_6 C41_6 H41_6 120.7 . . ?
C41_6 C42_6 C43_6 119.9(11) . . ?
C41_6 C42_6 H42_6 120.0 . . ?
C43_6 C42_6 H42_6 120.0 . . ?
C44_6 C43_6 C42_6 127.1(12) . . ?
C44_6 C43_6 C38_6 115.8(11) . . ?
C42_6 C43_6 C38_6 117.1(9) . . ?
C35_6 C44_6 C43_6 121.1(15) . . ?
C35_6 C44_6 H44_6 119.5 . . ?
C43_6 C44_6 H44_6 119.5 . . ?
C10_7 N11_7 C12_7 112.4(10) . . ?
C10_7 N11_7 C25_7 121.6(13) . . ?
C12_7 N11_7 C25_7 126.1(13) . . ?
C19_7 N20_7 C21_7 111.5(10) . . ?
C19_7 N20_7 C35_7 125.0(12) . . ?
C21_7 N20_7 C35_7 123.5(12) . . ?
C26_7 N27_7 C28_7 118.0(13) . . ?
C26_7 N27_7 Pd4_1 122.5(12) . . ?
C28_7 N27_7 Pd4_1 118.9(9) . . ?
C30_7 N29_7 C28_7 117.1(10) . . ?
C36_7 N37_7 C38_7 117.5(12) . . ?
C40_7 N39_7 C38_7 117.7(10) . . ?
C40_7 N39_7 Pd3_1 118.3(10) . . ?
C38_7 N39_7 Pd3_1 121.3(8) . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C16_7 C2_7 C15_7 105.1(15) . . ?
C16_7 C2_7 C1_7 112.8(15) . . ?
C15_7 C2_7 C1_7 112.0(15) . . ?
C16_7 C2_7 C3_7 101.5(16) . . ?
C15_7 C2_7 C3_7 107.7(17) . . ?
C1_7 C2_7 C3_7 116.7(18) . . ?
C4_7 C3_7 C2_7 113.3(16) . . ?
C4_7 C3_7 H3A_7 108.9 . . ?
C2_7 C3_7 H3A_7 108.9 . . ?
C4_7 C3_7 H3AB_7 108.9 . . ?
C2_7 C3_7 H3AB_7 108.9 . . ?
H3A_7 C3_7 H3AB_7 107.7 . . ?
C3_7 C4_7 C5_7 110.7(16) . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C5_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4AB_7 109.5 . . ?
C5_7 C4_7 H4AB_7 109.5 . . ?
H4A_7 C4_7 H4AB_7 108.1 . . ?
C7_7 C5_7 C24_7 104.3(16) . . ?
C7_7 C5_7 C6_7 110.7(15) . . ?
C24_7 C5_7 C6_7 111.6(15) . . ?
C7_7 C5_7 C4_7 106.7(17) . . ?
C24_7 C5_7 C4_7 102.8(16) . . ?
C6_7 C5_7 C4_7 119.6(18) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C8_7 C7_7 C15_7 121.5(12) . . ?
C8_7 C7_7 C5_7 122.3(14) . . ?
C15_7 C7_7 C5_7 116.2(14) . . ?
C7_7 C8_7 C9_7 117.3(14) . . ?
C7_7 C8_7 H8_7 121.4 . . ?
C9_7 C8_7 H8_7 121.4 . . ?
C8_7 C9_7 C13_7 121.6(12) . . ?
C8_7 C9_7 C10_7 129.9(13) . . ?
C13_7 C9_7 C10_7 108.5(9) . . ?
O10A_7 C10_7 N11_7 124.4(15) . . ?
O10A_7 C10_7 C9_7 130.0(16) . . ?
N11_7 C10_7 C9_7 105.6(10) . . ?
O12A_7 C12_7 N11_7 124.8(15) . . ?
O12A_7 C12_7 C13_7 129.9(15) . . ?
N11_7 C12_7 C13_7 105.2(10) . . ?
C14_7 C13_7 C9_7 120.6(12) . . ?
C14_7 C13_7 C12_7 131.1(13) . . ?
C9_7 C13_7 C12_7 108.3(9) . . ?
C15_7 C14_7 C13_7 118.0(14) . . ?
C15_7 C14_7 H14_7 121.0 . . ?
C13_7 C14_7 H14_7 121.0 . . ?
C14_7 C15_7 C7_7 120.7(12) . . ?
C14_7 C15_7 C2_7 125.3(14) . . ?
C7_7 C15_7 C2_7 113.5(14) . . ?
C17_7 C16_7 C24_7 121.3(12) . . ?
C17_7 C16_7 C2_7 124.3(14) . . ?
C24_7 C16_7 C2_7 114.2(14) . . ?
C16_7 C17_7 C18_7 118.1(14) . . ?
C16_7 C17_7 H17_7 121.0 . . ?
C18_7 C17_7 H17_7 121.0 . . ?
C17_7 C18_7 C22_7 120.6(12) . . ?
C17_7 C18_7 C19_7 130.8(12) . . ?
C22_7 C18_7 C19_7 108.6(9) . . ?
O19A_7 C19_7 N20_7 124.0(14) . . ?
O19A_7 C19_7 C18_7 130.2(15) . . ?
N20_7 C19_7 C18_7 105.8(10) . . ?
O21A_7 C21_7 N20_7 123.9(14) . . ?
O21A_7 C21_7 C22_7 130.4(15) . . ?
N20_7 C21_7 C22_7 105.7(10) . . ?
C18_7 C22_7 C23_7 121.0(12) . . ?
C18_7 C22_7 C21_7 108.4(9) . . ?
C23_7 C22_7 C21_7 130.6(12) . . ?
C24_7 C23_7 C22_7 118.1(14) . . ?
C24_7 C23_7 H23_7 120.9 . . ?
C22_7 C23_7 H23_7 120.9 . . ?
C23_7 C24_7 C16_7 120.7(12) . . ?
C23_7 C24_7 C5_7 123.8(14) . . ?
C16_7 C24_7 C5_7 115.4(14) . . ?
C34_7 C25_7 C26_7 120.5(13) . . ?
C34_7 C25_7 N11_7 120.4(14) . . ?
C26_7 C25_7 N11_7 119.1(14) . . ?
N27_7 C26_7 C25_7 123.3(16) . . ?
N27_7 C26_7 H26_7 118.3 . . ?
C25_7 C26_7 H26_7 118.3 . . ?
N29_7 C28_7 N27_7 115.1(9) . . ?
N29_7 C28_7 C33_7 122.3(8) . . ?
N27_7 C28_7 C33_7 122.6(9) . . ?
N29_7 C30_7 C31_7 125.0(13) . . ?
N29_7 C30_7 H30_7 117.5 . . ?
C31_7 C30_7 H30_7 117.5 . . ?
C32_7 C31_7 C30_7 119.0(12) . . ?
C32_7 C31_7 H31_7 120.5 . . ?
C30_7 C31_7 H31_7 120.5 . . ?
C31_7 C32_7 C33_7 118.9(11) . . ?
C31_7 C32_7 H32_7 120.6 . . ?
C33_7 C32_7 H32_7 120.6 . . ?
C32_7 C33_7 C28_7 117.7(9) . . ?
C32_7 C33_7 C34_7 123.8(12) . . ?
C28_7 C33_7 C34_7 118.4(12) . . ?
C25_7 C34_7 C33_7 117.1(15) . . ?
C25_7 C34_7 H34_7 121.4 . . ?
C33_7 C34_7 H34_7 121.4 . . ?
C36_7 C35_7 C44_7 118.2(12) . . ?
C36_7 C35_7 N20_7 120.1(13) . . ?
C44_7 C35_7 N20_7 121.7(13) . . ?
N37_7 C36_7 C35_7 125.4(15) . . ?
N37_7 C36_7 H36_7 117.3 . . ?
C35_7 C36_7 H36_7 117.3 . . ?
N37_7 C38_7 N39_7 115.6(9) . . ?
N37_7 C38_7 C43_7 122.3(9) . . ?
N39_7 C38_7 C43_7 122.1(8) . . ?
N39_7 C40_7 C41_7 124.3(12) . . ?
N39_7 C40_7 H40_7 117.9 . . ?
C41_7 C40_7 H40_7 117.9 . . ?
C42_7 C41_7 C40_7 119.5(12) . . ?
C42_7 C41_7 H41_7 120.3 . . ?
C40_7 C41_7 H41_7 120.3 . . ?
C41_7 C42_7 C43_7 119.3(11) . . ?
C41_7 C42_7 H42_7 120.4 . . ?
C43_7 C42_7 H42_7 120.4 . . ?
C44_7 C43_7 C42_7 124.8(11) . . ?
C44_7 C43_7 C38_7 118.0(11) . . ?
C42_7 C43_7 C38_7 117.2(9) . . ?
C35_7 C44_7 C43_7 118.5(14) . . ?
C35_7 C44_7 H44_7 120.7 . . ?
C43_7 C44_7 H44_7 120.7 . . ?
C10_8 N11_8 C12_8 112.2(11) . . ?
C10_8 N11_8 C25_8 124.4(13) . . ?
C12_8 N11_8 C25_8 123.2(13) . . ?
C19_8 N20_8 C21_8 112.5(10) . . ?
C19_8 N20_8 C35_8 123.7(11) . . ?
C21_8 N20_8 C35_8 123.7(11) . . ?
C26_8 N27_8 C28_8 119.1(14) . . ?
C30_8 N29_8 C28_8 118.3(11) . . ?
C30_8 N29_8 Pd4_1 125.6(14) . . ?
C28_8 N29_8 Pd4_1 115.6(12) . . ?
C36_8 N37_8 C38_8 119.5(12) . . ?
C36_8 N37_8 Pd3_1 119.9(11) . . ?
C38_8 N37_8 Pd3_1 120.0(8) . . ?
C40_8 N39_8 C38_8 116.6(10) . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C16_8 C2_8 C15_8 102.8(16) . . ?
C16_8 C2_8 C1_8 112.2(14) . . ?
C15_8 C2_8 C1_8 112.7(15) . . ?
C16_8 C2_8 C3_8 105.9(16) . . ?
C15_8 C2_8 C3_8 107.1(16) . . ?
C1_8 C2_8 C3_8 115.3(17) . . ?
C4_8 C3_8 C2_8 110.2(16) . . ?
C4_8 C3_8 H3A_8 109.6 . . ?
C2_8 C3_8 H3A_8 109.6 . . ?
C4_8 C3_8 H3AB_8 109.6 . . ?
C2_8 C3_8 H3AB_8 109.6 . . ?
H3A_8 C3_8 H3AB_8 108.1 . . ?
C3_8 C4_8 C5_8 113.1(16) . . ?
C3_8 C4_8 H4A_8 109.0 . . ?
C5_8 C4_8 H4A_8 109.0 . . ?
C3_8 C4_8 H4AB_8 109.0 . . ?
C5_8 C4_8 H4AB_8 109.0 . . ?
H4A_8 C4_8 H4AB_8 107.8 . . ?
C7_8 C5_8 C24_8 103.1(16) . . ?
C7_8 C5_8 C6_8 113.3(15) . . ?
C24_8 C5_8 C6_8 112.2(14) . . ?
C7_8 C5_8 C4_8 104.5(17) . . ?
C24_8 C5_8 C4_8 106.0(16) . . ?
C6_8 C5_8 C4_8 116.6(17) . . ?
C5_8 C6_8 H6A_8 109.5 . . ?
C5_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
C5_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C8_8 C7_8 C15_8 121.7(12) . . ?
C8_8 C7_8 C5_8 123.4(14) . . ?
C15_8 C7_8 C5_8 114.9(14) . . ?
C7_8 C8_8 C9_8 117.1(14) . . ?
C7_8 C8_8 H8_8 121.4 . . ?
C9_8 C8_8 H8_8 121.4 . . ?
C8_8 C9_8 C13_8 121.4(12) . . ?
C8_8 C9_8 C10_8 130.0(12) . . ?
C13_8 C9_8 C10_8 108.6(9) . . ?
O10A_8 C10_8 N11_8 127.3(15) . . ?
O10A_8 C10_8 C9_8 127.2(15) . . ?
N11_8 C10_8 C9_8 105.5(10) . . ?
O12A_8 C12_8 N11_8 125.1(15) . . ?
O12A_8 C12_8 C13_8 129.3(16) . . ?
N11_8 C12_8 C13_8 105.6(10) . . ?
C9_8 C13_8 C14_8 121.3(12) . . ?
C9_8 C13_8 C12_8 108.1(9) . . ?
C14_8 C13_8 C12_8 130.5(13) . . ?
C15_8 C14_8 C13_8 116.9(14) . . ?
C15_8 C14_8 H14_8 121.6 . . ?
C13_8 C14_8 H14_8 121.6 . . ?
C14_8 C15_8 C7_8 121.6(12) . . ?
C14_8 C15_8 C2_8 123.8(14) . . ?
C7_8 C15_8 C2_8 114.5(14) . . ?
C17_8 C16_8 C24_8 121.1(12) . . ?
C17_8 C16_8 C2_8 124.3(13) . . ?
C24_8 C16_8 C2_8 114.6(13) . . ?
C16_8 C17_8 C18_8 118.0(13) . . ?
C16_8 C17_8 H17_8 121.0 . . ?
C18_8 C17_8 H17_8 121.0 . . ?
C22_8 C18_8 C17_8 121.0(11) . . ?
C22_8 C18_8 C19_8 108.6(9) . . ?
C17_8 C18_8 C19_8 130.4(12) . . ?
O19A_8 C19_8 N20_8 124.6(13) . . ?
O19A_8 C19_8 C18_8 130.3(14) . . ?
N20_8 C19_8 C18_8 105.2(10) . . ?
O21A_8 C21_8 N20_8 125.2(13) . . ?
O21A_8 C21_8 C22_8 129.6(14) . . ?
N20_8 C21_8 C22_8 105.1(10) . . ?
C23_8 C22_8 C18_8 120.4(11) . . ?
C23_8 C22_8 C21_8 131.0(12) . . ?
C18_8 C22_8 C21_8 108.5(9) . . ?
C24_8 C23_8 C22_8 118.9(13) . . ?
C24_8 C23_8 H23_8 120.5 . . ?
C22_8 C23_8 H23_8 120.5 . . ?
C23_8 C24_8 C16_8 120.6(12) . . ?
C23_8 C24_8 C5_8 124.6(13) . . ?
C16_8 C24_8 C5_8 114.8(13) . . ?
C26_8 C25_8 C34_8 118.3(14) . . ?
C26_8 C25_8 N11_8 122.0(16) . . ?
C34_8 C25_8 N11_8 119.7(15) . . ?
N27_8 C26_8 C25_8 123.2(18) . . ?
N27_8 C26_8 H26_8 118.4 . . ?
C25_8 C26_8 H26_8 118.4 . . ?
N29_8 C28_8 N27_8 115.8(10) . . ?
N29_8 C28_8 C33_8 121.6(9) . . ?
N27_8 C28_8 C33_8 122.5(9) . . ?
N29_8 C30_8 C31_8 124.5(13) . . ?
N29_8 C30_8 H30_8 117.8 . . ?
C31_8 C30_8 H30_8 117.8 . . ?
C32_8 C31_8 C30_8 118.5(13) . . ?
C32_8 C31_8 H31_8 120.7 . . ?
C30_8 C31_8 H31_8 120.7 . . ?
C31_8 C32_8 C33_8 119.6(12) . . ?
C31_8 C32_8 H32_8 120.2 . . ?
C33_8 C32_8 H32_8 120.2 . . ?
C34_8 C33_8 C32_8 126.7(14) . . ?
C34_8 C33_8 C28_8 115.7(13) . . ?
C32_8 C33_8 C28_8 117.5(9) . . ?
C25_8 C34_8 C33_8 121.1(18) . . ?
C25_8 C34_8 H34_8 119.5 . . ?
C33_8 C34_8 H34_8 119.5 . . ?
C36_8 C35_8 C44_8 119.1(12) . . ?
C36_8 C35_8 N20_8 120.1(13) . . ?
C44_8 C35_8 N20_8 120.8(13) . . ?
N37_8 C36_8 C35_8 122.8(15) . . ?
N37_8 C36_8 H36_8 118.6 . . ?
C35_8 C36_8 H36_8 118.6 . . ?
N37_8 C38_8 N39_8 115.6(9) . . ?
N37_8 C38_8 C43_8 122.1(9) . . ?
N39_8 C38_8 C43_8 122.3(8) . . ?
N39_8 C40_8 C41_8 126.0(12) . . ?
N39_8 C40_8 H40_8 117.0 . . ?
C41_8 C40_8 H40_8 117.0 . . ?
C42_8 C41_8 C40_8 117.7(12) . . ?
C42_8 C41_8 H41_8 121.2 . . ?
C40_8 C41_8 H41_8 121.2 . . ?
C41_8 C42_8 C43_8 119.8(11) . . ?
C41_8 C42_8 H42_8 120.1 . . ?
C43_8 C42_8 H42_8 120.1 . . ?
C44_8 C43_8 C42_8 125.5(11) . . ?
C44_8 C43_8 C38_8 117.0(11) . . ?
C42_8 C43_8 C38_8 117.5(9) . . ?
C35_8 C44_8 C43_8 119.5(14) . . ?
C35_8 C44_8 H44_8 120.3 . . ?
C43_8 C44_8 H44_8 120.3 . . ?
C10_9 N11_9 C12_9 111.1(11) . . ?
C10_9 N11_9 C25_9 128.6(14) . . ?
C12_9 N11_9 C25_9 120.3(14) . . ?
C21_9 N20_9 C19_9 112.5(11) . . ?
C21_9 N20_9 C35_9 124.1(14) . . ?
C19_9 N20_9 C35_9 123.3(15) . . ?
C26_9 N27_9 C28_9 118.6(14) . . ?
C26_9 N27_9 Pd4_1 118.7(15) . . ?
C28_9 N27_9 Pd4_1 122.3(12) . . ?
C30_9 N29_9 C28_9 117.2(11) . . ?
C36_9 N37_9 C38_9 118.8(14) . . ?
C40_9 N39_9 C38_9 116.8(11) . . ?
C40_9 N39_9 Pd3_1 130.3(15) . . ?
C38_9 N39_9 Pd3_1 112.5(14) . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C15_9 C2_9 C16_9 103(2) . . ?
C15_9 C2_9 C1_9 111.0(17) . . ?
C16_9 C2_9 C1_9 113.1(18) . . ?
C15_9 C2_9 C3_9 106(2) . . ?
C16_9 C2_9 C3_9 105(2) . . ?
C1_9 C2_9 C3_9 117(2) . . ?
C4_9 C3_9 C2_9 111.0(18) . . ?
C4_9 C3_9 H3A_9 109.4 . . ?
C2_9 C3_9 H3A_9 109.4 . . ?
C4_9 C3_9 H3AB_9 109.4 . . ?
C2_9 C3_9 H3AB_9 109.4 . . ?
H3A_9 C3_9 H3AB_9 108.0 . . ?
C3_9 C4_9 C5_9 112.7(18) . . ?
C3_9 C4_9 H4A_9 109.1 . . ?
C5_9 C4_9 H4A_9 109.1 . . ?
C3_9 C4_9 H4AB_9 109.1 . . ?
C5_9 C4_9 H4AB_9 109.1 . . ?
H4A_9 C4_9 H4AB_9 107.8 . . ?
C7_9 C5_9 C24_9 103(2) . . ?
C7_9 C5_9 C6_9 114.2(18) . . ?
C24_9 C5_9 C6_9 111.4(17) . . ?
C7_9 C5_9 C4_9 106(2) . . ?
C24_9 C5_9 C4_9 105(2) . . ?
C6_9 C5_9 C4_9 116(2) . . ?
C5_9 C6_9 H6A_9 109.5 . . ?
C5_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
C5_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
C8_9 C7_9 C15_9 120.2(13) . . ?
C8_9 C7_9 C5_9 126.3(16) . . ?
C15_9 C7_9 C5_9 113.2(15) . . ?
C7_9 C8_9 C9_9 118.7(15) . . ?
C7_9 C8_9 H8_9 120.7 . . ?
C9_9 C8_9 H8_9 120.7 . . ?
C13_9 C9_9 C8_9 119.9(13) . . ?
C13_9 C9_9 C10_9 108.3(9) . . ?
C8_9 C9_9 C10_9 131.8(13) . . ?
O10A_9 C10_9 N11_9 124.9(17) . . ?
O10A_9 C10_9 C9_9 128.6(17) . . ?
N11_9 C10_9 C9_9 106.3(11) . . ?
O12A_9 C12_9 N11_9 123.7(17) . . ?
O12A_9 C12_9 C13_9 130.3(17) . . ?
N11_9 C12_9 C13_9 105.8(11) . . ?
C14_9 C13_9 C9_9 121.6(13) . . ?
C14_9 C13_9 C12_9 130.0(13) . . ?
C9_9 C13_9 C12_9 108.4(9) . . ?
C15_9 C14_9 C13_9 117.7(15) . . ?
C15_9 C14_9 H14_9 121.2 . . ?
C13_9 C14_9 H14_9 121.2 . . ?
C14_9 C15_9 C7_9 121.4(13) . . ?
C14_9 C15_9 C2_9 122.1(16) . . ?
C7_9 C15_9 C2_9 116.4(15) . . ?
C17_9 C16_9 C24_9 120.8(14) . . ?
C17_9 C16_9 C2_9 123.8(17) . . ?
C24_9 C16_9 C2_9 113.9(16) . . ?
C16_9 C17_9 C18_9 116.6(15) . . ?
C16_9 C17_9 H17_9 121.7 . . ?
C18_9 C17_9 H17_9 121.7 . . ?
C17_9 C18_9 C22_9 121.9(13) . . ?
C17_9 C18_9 C19_9 129.4(13) . . ?
C22_9 C18_9 C19_9 108.8(9) . . ?
O19A_9 C19_9 N20_9 127.0(17) . . ?
O19A_9 C19_9 C18_9 128.1(18) . . ?
N20_9 C19_9 C18_9 104.9(11) . . ?
O21A_9 C21_9 N20_9 124.5(18) . . ?
O21A_9 C21_9 C22_9 130.1(19) . . ?
N20_9 C21_9 C22_9 105.4(11) . . ?
C23_9 C22_9 C18_9 120.8(13) . . ?
C23_9 C22_9 C21_9 130.6(14) . . ?
C18_9 C22_9 C21_9 108.5(9) . . ?
C24_9 C23_9 C22_9 117.1(16) . . ?
C24_9 C23_9 H23_9 121.4 . . ?
C22_9 C23_9 H23_9 121.4 . . ?
C23_9 C24_9 C16_9 121.2(13) . . ?
C23_9 C24_9 C5_9 123.0(16) . . ?
C16_9 C24_9 C5_9 115.7(16) . . ?
C34_9 C25_9 C26_9 117.8(15) . . ?
C34_9 C25_9 N11_9 123.0(16) . . ?
C26_9 C25_9 N11_9 119.1(16) . . ?
N27_9 C26_9 C25_9 124.3(18) . . ?
N27_9 C26_9 H26_9 117.8 . . ?
C25_9 C26_9 H26_9 117.8 . . ?
N29_9 C28_9 N27_9 115.5(10) . . ?
N29_9 C28_9 C33_9 122.3(8) . . ?
N27_9 C28_9 C33_9 122.1(9) . . ?
N29_9 C30_9 C31_9 125.0(14) . . ?
N29_9 C30_9 H30_9 117.5 . . ?
C31_9 C30_9 H30_9 117.5 . . ?
C32_9 C31_9 C30_9 118.7(13) . . ?
C32_9 C31_9 H31_9 120.6 . . ?
C30_9 C31_9 H31_9 120.6 . . ?
C31_9 C32_9 C33_9 119.2(12) . . ?
C31_9 C32_9 H32_9 120.4 . . ?
C33_9 C32_9 H32_9 120.4 . . ?
C34_9 C33_9 C32_9 125.6(14) . . ?
C34_9 C33_9 C28_9 116.9(13) . . ?
C32_9 C33_9 C28_9 117.4(10) . . ?
C25_9 C34_9 C33_9 120.2(18) . . ?
C25_9 C34_9 H34_9 119.9 . . ?
C33_9 C34_9 H34_9 119.9 . . ?
C36_9 C35_9 C44_9 119.9(15) . . ?
C36_9 C35_9 N20_9 118.6(16) . . ?
C44_9 C35_9 N20_9 121.1(16) . . ?
N37_9 C36_9 C35_9 123.1(18) . . ?
N37_9 C36_9 H36_9 118.5 . . ?
C35_9 C36_9 H36_9 118.5 . . ?
N37_9 C38_9 N39_9 115.3(10) . . ?
N37_9 C38_9 C43_9 122.5(9) . . ?
N39_9 C38_9 C43_9 122.2(9) . . ?
N39_9 C40_9 C41_9 125.7(14) . . ?
N39_9 C40_9 H40_9 117.2 . . ?
C41_9 C40_9 H40_9 117.2 . . ?
C42_9 C41_9 C40_9 118.6(13) . . ?
C42_9 C41_9 H41_9 120.7 . . ?
C40_9 C41_9 H41_9 120.7 . . ?
C41_9 C42_9 C43_9 119.0(12) . . ?
C41_9 C42_9 H42_9 120.5 . . ?
C43_9 C42_9 H42_9 120.5 . . ?
C44_9 C43_9 C42_9 124.7(14) . . ?
C44_9 C43_9 C38_9 117.5(13) . . ?
C42_9 C43_9 C38_9 117.7(10) . . ?
C35_9 C44_9 C43_9 118.1(18) . . ?
C35_9 C44_9 H44_9 121.0 . . ?
C43_9 C44_9 H44_9 121.0 . . ?
C10_10 N11_10 C12_10 112.8(11) . . ?
C10_10 N11_10 C25_10 124.7(15) . . ?
C12_10 N11_10 C25_10 121.6(15) . . ?
C21_10 N20_10 C19_10 111.9(11) . . ?
C21_10 N20_10 C35_10 126.6(14) . . ?
C19_10 N20_10 C35_10 121.1(14) . . ?
C26_10 N27_10 C28_10 118.9(15) . . ?
C30_10 N29_10 C28_10 116.9(11) . . ?
C30_10 N29_10 Pd3_1 125.6(18) . . ?
C28_10 N29_10 Pd3_1 113.9(15) . . ?
C36_10 N37_10 C38_10 118.6(14) . . ?
C36_10 N37_10 Pd4_1 123.3(15) . . ?
C38_10 N37_10 Pd4_1 117.6(12) . . ?
C40_10 N39_10 C38_10 117.2(11) . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C16_10 C2_10 C15_10 104(2) . . ?
C16_10 C2_10 C1_10 113.6(17) . . ?
C15_10 C2_10 C1_10 110.2(17) . . ?
C16_10 C2_10 C3_10 102(2) . . ?
C15_10 C2_10 C3_10 106(2) . . ?
C1_10 C2_10 C3_10 119(2) . . ?
C4_10 C3_10 C2_10 112.2(18) . . ?
C4_10 C3_10 H3A_10 109.2 . . ?
C2_10 C3_10 H3A_10 109.2 . . ?
C4_10 C3_10 H3AB_10 109.2 . . ?
C2_10 C3_10 H3AB_10 109.2 . . ?
H3A_10 C3_10 H3AB_10 107.9 . . ?
C3_10 C4_10 C5_10 111.8(18) . . ?
C3_10 C4_10 H4A_10 109.3 . . ?
C5_10 C4_10 H4A_10 109.3 . . ?
C3_10 C4_10 H4AB_10 109.3 . . ?
C5_10 C4_10 H4AB_10 109.3 . . ?
H4A_10 C4_10 H4AB_10 107.9 . . ?
C7_10 C5_10 C24_10 104(2) . . ?
C7_10 C5_10 C6_10 111.5(17) . . ?
C24_10 C5_10 C6_10 112.5(17) . . ?
C7_10 C5_10 C4_10 105(2) . . ?
C24_10 C5_10 C4_10 105(2) . . ?
C6_10 C5_10 C4_10 117(2) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C8_10 C7_10 C15_10 120.7(13) . . ?
C8_10 C7_10 C5_10 124.8(16) . . ?
C15_10 C7_10 C5_10 114.4(16) . . ?
C7_10 C8_10 C9_10 118.3(16) . . ?
C7_10 C8_10 H8_10 120.9 . . ?
C9_10 C8_10 H8_10 120.9 . . ?
C13_10 C9_10 C8_10 120.4(13) . . ?
C13_10 C9_10 C10_10 108.3(10) . . ?
C8_10 C9_10 C10_10 131.2(14) . . ?
O10A_10 C10_10 N11_10 124.8(19) . . ?
O10A_10 C10_10 C9_10 129.6(19) . . ?
N11_10 C10_10 C9_10 105.5(11) . . ?
O12A_10 C12_10 N11_10 126.8(18) . . ?
O12A_10 C12_10 C13_10 128.5(18) . . ?
N11_10 C12_10 C13_10 104.6(11) . . ?
C14_10 C13_10 C9_10 121.5(13) . . ?
C14_10 C13_10 C12_10 129.7(14) . . ?
C9_10 C13_10 C12_10 108.7(9) . . ?
C15_10 C14_10 C13_10 117.4(16) . . ?
C15_10 C14_10 H14_10 121.3 . . ?
C13_10 C14_10 H14_10 121.3 . . ?
C14_10 C15_10 C7_10 121.5(13) . . ?
C14_10 C15_10 C2_10 122.6(16) . . ?
C7_10 C15_10 C2_10 115.7(15) . . ?
C17_10 C16_10 C24_10 121.1(13) . . ?
C17_10 C16_10 C2_10 122.8(16) . . ?
C24_10 C16_10 C2_10 115.7(15) . . ?
C16_10 C17_10 C18_10 118.7(15) . . ?
C16_10 C17_10 H17_10 120.6 . . ?
C18_10 C17_10 H17_10 120.6 . . ?
C17_10 C18_10 C22_10 120.7(13) . . ?
C17_10 C18_10 C19_10 130.6(13) . . ?
C22_10 C18_10 C19_10 108.6(9) . . ?
O19A_10 C19_10 N20_10 124.6(17) . . ?
O19A_10 C19_10 C18_10 129.9(17) . . ?
N20_10 C19_10 C18_10 105.4(11) . . ?
O21A_10 C21_10 N20_10 124.1(17) . . ?
O21A_10 C21_10 C22_10 129.9(17) . . ?
N20_10 C21_10 C22_10 105.9(11) . . ?
C23_10 C22_10 C18_10 120.2(13) . . ?
C23_10 C22_10 C21_10 131.8(13) . . ?
C18_10 C22_10 C21_10 108.0(9) . . ?
C24_10 C23_10 C22_10 119.0(15) . . ?
C24_10 C23_10 H23_10 120.5 . . ?
C22_10 C23_10 H23_10 120.5 . . ?
C23_10 C24_10 C16_10 120.2(13) . . ?
C23_10 C24_10 C5_10 125.4(16) . . ?
C16_10 C24_10 C5_10 114.3(15) . . ?
C26_10 C25_10 C34_10 119.0(15) . . ?
C26_10 C25_10 N11_10 120.2(16) . . ?
C34_10 C25_10 N11_10 120.4(16) . . ?
N27_10 C26_10 C25_10 123.5(19) . . ?
N27_10 C26_10 H26_10 118.2 . . ?
C25_10 C26_10 H26_10 118.2 . . ?
N29_10 C28_10 N27_10 115.4(10) . . ?
N29_10 C28_10 C33_10 122.2(9) . . ?
N27_10 C28_10 C33_10 122.2(10) . . ?
N29_10 C30_10 C31_10 125.5(14) . . ?
N29_10 C30_10 H30_10 117.2 . . ?
C31_10 C30_10 H30_10 117.2 . . ?
C32_10 C31_10 C30_10 118.6(13) . . ?
C32_10 C31_10 H31_10 120.7 . . ?
C30_10 C31_10 H31_10 120.7 . . ?
C31_10 C32_10 C33_10 119.1(12) . . ?
C31_10 C32_10 H32_10 120.4 . . ?
C33_10 C32_10 H32_10 120.5 . . ?
C34_10 C33_10 C32_10 124.5(14) . . ?
C34_10 C33_10 C28_10 117.0(14) . . ?
C32_10 C33_10 C28_10 117.6(10) . . ?
C25_10 C34_10 C33_10 119.3(19) . . ?
C25_10 C34_10 H34_10 120.4 . . ?
C33_10 C34_10 H34_10 120.4 . . ?
C44_10 C35_10 C36_10 118.8(15) . . ?
C44_10 C35_10 N20_10 122.4(16) . . ?
C36_10 C35_10 N20_10 118.7(16) . . ?
N37_10 C36_10 C35_10 123.6(18) . . ?
N37_10 C36_10 H36_10 118.2 . . ?
C35_10 C36_10 H36_10 118.2 . . ?
N37_10 C38_10 N39_10 115.5(10) . . ?
N37_10 C38_10 C43_10 122.2(9) . . ?
N39_10 C38_10 C43_10 122.3(9) . . ?
N39_10 C40_10 C41_10 124.8(14) . . ?
N39_10 C40_10 H40_10 117.6 . . ?
C41_10 C40_10 H40_10 117.6 . . ?
C42_10 C41_10 C40_10 119.3(13) . . ?
C42_10 C41_10 H41_10 120.4 . . ?
C40_10 C41_10 H41_10 120.4 . . ?
C41_10 C42_10 C43_10 118.8(12) . . ?
C41_10 C42_10 H42_10 120.6 . . ?
C43_10 C42_10 H42_10 120.6 . . ?
C44_10 C43_10 C42_10 125.2(14) . . ?
C44_10 C43_10 C38_10 117.1(13) . . ?
C42_10 C43_10 C38_10 117.6(10) . . ?
C35_10 C44_10 C43_10 119.4(18) . . ?
C35_10 C44_10 H44_10 120.3 . . ?
C43_10 C44_10 H44_10 120.3 . . ?
F2_11 Sb1_11 F7_11 93.3(10) . . ?
F2_11 Sb1_11 F4_11 90.4(10) . . ?
F7_11 Sb1_11 F4_11 91.6(10) . . ?
F2_11 Sb1_11 F6_11 89.4(10) . . ?
F7_11 Sb1_11 F6_11 175.5(10) . . ?
F4_11 Sb1_11 F6_11 91.9(10) . . ?
F2_11 Sb1_11 F5_11 91.7(11) . . ?
F7_11 Sb1_11 F5_11 92.8(10) . . ?
F4_11 Sb1_11 F5_11 175.0(11) . . ?
F6_11 Sb1_11 F5_11 83.5(11) . . ?
F2_11 Sb1_11 F3_11 178.3(11) . . ?
F7_11 Sb1_11 F3_11 88.4(10) . . ?
F4_11 Sb1_11 F3_11 89.9(10) . . ?
F6_11 Sb1_11 F3_11 88.9(10) . . ?
F5_11 Sb1_11 F3_11 87.9(10) . . ?
F7_12 Sb1_12 F4_12 92.1(11) . . ?
F7_12 Sb1_12 F6_12 177.8(13) . . ?
F4_12 Sb1_12 F6_12 89.3(11) . . ?
F7_12 Sb1_12 F2_12 92.9(13) . . ?
F4_12 Sb1_12 F2_12 90.1(13) . . ?
F6_12 Sb1_12 F2_12 88.7(13) . . ?
F7_12 Sb1_12 F5_12 92.2(11) . . ?
F4_12 Sb1_12 F5_12 175.6(13) . . ?
F6_12 Sb1_12 F5_12 86.4(11) . . ?
F2_12 Sb1_12 F5_12 88.7(13) . . ?
F7_12 Sb1_12 F3_12 89.0(12) . . ?
F4_12 Sb1_12 F3_12 91.4(11) . . ?
F6_12 Sb1_12 F3_12 89.3(11) . . ?
F2_12 Sb1_12 F3_12 177.5(15) . . ?
F5_12 Sb1_12 F3_12 89.6(11) . . ?
F7_13 Sb1_13 F6_13 177.8(13) . . ?
F7_13 Sb1_13 F4_13 91.6(11) . . ?
F6_13 Sb1_13 F4_13 90.7(12) . . ?
F7_13 Sb1_13 F2_13 92.0(12) . . ?
F6_13 Sb1_13 F2_13 87.9(12) . . ?
F4_13 Sb1_13 F2_13 90.3(12) . . ?
F7_13 Sb1_13 F5_13 89.7(12) . . ?
F6_13 Sb1_13 F5_13 88.0(12) . . ?
F4_13 Sb1_13 F5_13 178.5(13) . . ?
F2_13 Sb1_13 F5_13 88.9(12) . . ?
F7_13 Sb1_13 F3_13 89.0(13) . . ?
F6_13 Sb1_13 F3_13 91.1(13) . . ?
F4_13 Sb1_13 F3_13 90.8(13) . . ?
F2_13 Sb1_13 F3_13 178.6(15) . . ?
F5_13 Sb1_13 F3_13 90.0(13) . . ?
F4_14 Sb1_14 F7_14 93.5(11) . . ?
F4_14 Sb1_14 F6_14 87.3(10) . . ?
F7_14 Sb1_14 F6_14 178.0(13) . . ?
F4_14 Sb1_14 F2_14 89.3(11) . . ?
F7_14 Sb1_14 F2_14 91.3(11) . . ?
F6_14 Sb1_14 F2_14 90.5(11) . . ?
F4_14 Sb1_14 F5_14 174.1(12) . . ?
F7_14 Sb1_14 F5_14 90.7(11) . . ?
F6_14 Sb1_14 F5_14 88.6(11) . . ?
F2_14 Sb1_14 F5_14 86.5(11) . . ?
F4_14 Sb1_14 F3_14 94.1(11) . . ?
F7_14 Sb1_14 F3_14 87.8(11) . . ?
F6_14 Sb1_14 F3_14 90.4(10) . . ?
F2_14 Sb1_14 F3_14 176.5(12) . . ?
F5_14 Sb1_14 F3_14 90.1(11) . . ?
F7_15 Sb1_15 F4_15 94.4(10) . . ?
F7_15 Sb1_15 F2_15 91.9(10) . . ?
F4_15 Sb1_15 F2_15 90.5(10) . . ?
F7_15 Sb1_15 F6_15 177.4(11) . . ?
F4_15 Sb1_15 F6_15 88.0(10) . . ?
F2_15 Sb1_15 F6_15 88.9(10) . . ?
F7_15 Sb1_15 F5_15 90.3(10) . . ?
F4_15 Sb1_15 F5_15 174.8(11) . . ?
F2_15 Sb1_15 F5_15 87.3(10) . . ?
F6_15 Sb1_15 F5_15 87.3(10) . . ?
F7_15 Sb1_15 F3_15 90.4(10) . . ?
F4_15 Sb1_15 F3_15 91.3(10) . . ?
F2_15 Sb1_15 F3_15 176.9(11) . . ?
F6_15 Sb1_15 F3_15 88.6(9) . . ?
F5_15 Sb1_15 F3_15 90.7(10) . . ?
F7_16 Sb1_16 F5_16 94.0(6) . . ?
F7_16 Sb1_16 F6_16 178.7(7) . . ?
F5_16 Sb1_16 F6_16 87.1(6) . . ?
F7_16 Sb1_16 F4_16 89.4(6) . . ?
F5_16 Sb1_16 F4_16 176.5(6) . . ?
F6_16 Sb1_16 F4_16 89.5(6) . . ?
F7_16 Sb1_16 F2_16 91.7(7) . . ?
F5_16 Sb1_16 F2_16 88.4(6) . . ?
F6_16 Sb1_16 F2_16 89.0(7) . . ?
F4_16 Sb1_16 F2_16 90.4(6) . . ?
F7_16 Sb1_16 F3_16 89.4(7) . . ?
F5_16 Sb1_16 F3_16 89.9(6) . . ?
F6_16 Sb1_16 F3_16 89.8(7) . . ?
F4_16 Sb1_16 F3_16 91.2(6) . . ?
F2_16 Sb1_16 F3_16 178.0(7) . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
