# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wb89n_sq
_database_code_depnum_ccdc_archive 'CCDC 1851098'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund
Germany
;
_audit_update_record             
;
2018-06-22 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H130 N19 O15 Pd2'
_chemical_formula_weight         2819.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0010 '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 0.0034 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0062 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.8919 0.6722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.202(4)
_cell_length_b                   29.004(6)
_cell_length_c                   29.977(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15826(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    197129
_cell_measurement_theta_min      1.077
_cell_measurement_theta_max      20.200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             5836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.5636
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
'Pilatus 6M fast, High Precision 1-Axis Goniostat with sample changing robot'
_diffrn_measurement_method       '360° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197129
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.077
_diffrn_reflns_theta_max         20.200
_diffrn_reflns_theta_full        19.765
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15064
_reflns_number_gt                8440
_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.
 
  Techniques commonly applied for macromolecular structures were employed 
 to generate a molecular model and increase robustness of the refinement.
 Stereochemical restraints for all organic ligands, solvents and counter
 ions of the structure were generated by the GRADE program using the GRADE
 Web Server (http://grade.globalphasing.org) and applied in the refinement.
 A GRADE dictionary for SHELXL contains target values and standard deviations
 for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for
 Planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was
 enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014
 program in combination with SIMU restraints.

  This structue was treated with SQUEEZE protcol inside PLATON
 because the crystal lattice contains large voids filled with
 scattered electron density.
;

# start Validation Reply Form

_vrf_PLAT084_wb89n_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: Large mosaicity and solvent content of the crystals as well as 
flexibility of the modelled structure do not allow for better agreement 
in between model and observations and at the same time create a physically
and chemically meaningful model. 
;

_vrf_PLAT934_wb89n_sq            
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          7 Check
RESPONSE: The high number of outliers are assume to result from diffuse 
scattering contributions of the solvent area
;

_computing_data_collection       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT(Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_ligand_restraints     
'Grade Web Server, http.//grade.globalphasing.org'
_computing_molecular_model       'DSR (Kratzert, 2015)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_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     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15064
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     2084
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.4027
_refine_ls_wR_factor_gt          0.3686
_refine_ls_goodness_of_fit_ref   1.462
_refine_ls_restrained_S_all      1.540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1_9 Pd 0.85973(3) 0.40758(2) 0.65263(2) 0.1210(3) Uani 1 1 d . . . . .
C1_1 C 0.8770(3) 0.5645(2) 0.5605(2) 0.1460(19) Uani 1 1 d D U . . .
C2_1 C 0.9169(3) 0.5258(2) 0.5784(2) 0.1404(18) Uani 1 1 d D U . . .
C3_1 C 0.8842(3) 0.4920(2) 0.6053(2) 0.1272(17) Uani 1 1 d D U . . .
H3_1 H 0.8337 0.4955 0.6126 0.153 Uiso 1 1 calc R U . . .
N4_1 N 0.9187(2) 0.4563(2) 0.62095(19) 0.1305(15) Uani 1 1 d D U . . .
C5_1 C 0.9915(3) 0.4503(3) 0.6109(3) 0.152(2) Uani 1 1 d D U . . .
H5_1 H 1.0166 0.4242 0.6223 0.183 Uiso 1 1 calc R U . . .
C6_1 C 1.0289(4) 0.4813(3) 0.5847(3) 0.171(2) Uani 1 1 d D U . . .
H6_1 H 1.0796 0.4767 0.5786 0.206 Uiso 1 1 calc R U . . .
C7_1 C 0.9924(3) 0.5199(2) 0.5668(3) 0.166(2) Uani 1 1 d D U . . .
C8_1 C 1.0247(4) 0.5521(3) 0.5367(3) 0.187(3) Uani 1 1 d D U . . .
H8_1 H 1.0745 0.5482 0.5280 0.224 Uiso 1 1 calc R U . . .
C9_1 C 0.9864(4) 0.5879(3) 0.5206(3) 0.189(3) Uani 1 1 d D U . . .
H9_1 H 1.0096 0.6090 0.5010 0.227 Uiso 1 1 calc R U . . .
C10_1 C 0.9123(4) 0.5945(3) 0.5324(3) 0.176(3) Uani 1 1 d D U . . .
H10_1 H 0.8863 0.6202 0.5207 0.211 Uiso 1 1 calc R U . . .
C11_1 C 0.8008(3) 0.5706(3) 0.5709(3) 0.1392(19) Uani 1 1 d D U . . .
C12_1 C 0.7366(3) 0.5757(3) 0.5792(2) 0.1392(18) Uani 1 1 d D U . . .
C13_1 C 0.6608(3) 0.5848(2) 0.5883(2) 0.1328(17) Uani 1 1 d D U . . .
C14_1 C 0.6341(3) 0.5838(3) 0.6323(3) 0.142(2) Uani 1 1 d D U . . .
H14_1 H 0.6657 0.5740 0.6556 0.171 Uiso 1 1 calc R U . . .
C15_1 C 0.5633(3) 0.5966(2) 0.6424(2) 0.1359(19) Uani 1 1 d D U . . .
H15_1 H 0.5457 0.5959 0.6722 0.163 Uiso 1 1 calc R U . . .
C16_1 C 0.5184(3) 0.6107(2) 0.60730(17) 0.1295(16) Uani 1 1 d D U . . .
N17_1 N 0.4469(3) 0.6278(2) 0.60934(14) 0.1413(12) Uani 1 1 d D U . . .
C18_1 C 0.4260(3) 0.6393(2) 0.56635(16) 0.1239(15) Uani 1 1 d D U . . .
C19_1 C 0.3620(3) 0.6600(2) 0.55153(19) 0.1241(17) Uani 1 1 d D U . . .
H19_1 H 0.3240 0.6675 0.5720 0.149 Uiso 1 1 calc R U . . .
C20_1 C 0.3540(3) 0.6696(2) 0.5066(2) 0.1247(17) Uani 1 1 d D U . . .
H20_1 H 0.3101 0.6837 0.4963 0.150 Uiso 1 1 calc R U . . .
C21_1 C 0.4099(3) 0.6587(2) 0.47629(17) 0.1239(16) Uani 1 1 d D U . . .
C22_1 C 0.4751(3) 0.6383(2) 0.49078(18) 0.1241(16) Uani 1 1 d D U . . .
H22_1 H 0.5130 0.6312 0.4701 0.149 Uiso 1 1 calc R U . . .
C23_1 C 0.4837(3) 0.6286(2) 0.53572(16) 0.1192(15) Uani 1 1 d D U . . .
C24_1 C 0.5431(3) 0.6109(2) 0.56256(17) 0.1223(15) Uani 1 1 d D U . . .
C25_1 C 0.6141(3) 0.5978(2) 0.5532(2) 0.1258(17) Uani 1 1 d D U . . .
H25_1 H 0.6314 0.5976 0.5233 0.151 Uiso 1 1 calc R U . . .
C26_1 C 0.4019(3) 0.6704(2) 0.42966(17) 0.1273(17) Uani 1 1 d D U . . .
C27_1 C 0.3944(3) 0.6817(2) 0.39107(16) 0.1295(17) Uani 1 1 d D U . . .
C28_1 C 0.3853(3) 0.6949(2) 0.34520(16) 0.1352(18) Uani 1 1 d D U . . .
C29_1 C 0.3212(3) 0.6809(2) 0.32110(17) 0.1317(17) Uani 1 1 d D U . . .
C30_1 C 0.2661(3) 0.6527(2) 0.34043(18) 0.1231(16) Uani 1 1 d D U . . .
H30_1 H 0.2720 0.6428 0.3704 0.148 Uiso 1 1 calc R U . . .
N31_1 N 0.2063(3) 0.63972(19) 0.31802(14) 0.1260(14) Uani 1 1 d D U . . .
C32_1 C 0.1948(4) 0.6551(3) 0.27647(18) 0.1418(19) Uani 1 1 d D U . . .
H32_1 H 0.1501 0.6473 0.2619 0.170 Uiso 1 1 calc R U . . .
C33_1 C 0.2445(4) 0.6813(3) 0.2544(2) 0.157(2) Uani 1 1 d D U . . .
H33_1 H 0.2353 0.6903 0.2245 0.188 Uiso 1 1 calc R U . . .
C34_1 C 0.3104(4) 0.6952(2) 0.27600(19) 0.1538(19) Uani 1 1 d D U . . .
C35_1 C 0.3683(4) 0.7222(3) 0.2560(3) 0.170(2) Uani 1 1 d D U . . .
H35_1 H 0.3639 0.7317 0.2257 0.204 Uiso 1 1 calc R U . . .
C36_1 C 0.4296(4) 0.7345(3) 0.2798(2) 0.170(2) Uani 1 1 d D U . . .
H36_1 H 0.4665 0.7524 0.2657 0.204 Uiso 1 1 calc R U . . .
C37_1 C 0.4391(4) 0.7214(2) 0.3239(2) 0.152(2) Uani 1 1 d D U . . .
H37_1 H 0.4822 0.7303 0.3396 0.182 Uiso 1 1 calc R U . . .
C17A_1 C 0.4122(6) 0.6375(5) 0.6529(3) 0.1423(12) Uani 0.623(7) 1 d D U P A 1
H17A_1 H 0.3849 0.6669 0.6511 0.171 Uiso 0.623(7) 1 calc R U P A 1
H17B_1 H 0.4509 0.6410 0.6759 0.171 Uiso 0.623(7) 1 calc R U P A 1
C17B_1 C 0.3573(5) 0.5975(4) 0.6676(4) 0.1433(12) Uani 0.623(7) 1 d D U P A 1
H17C_1 H 0.3789 0.5675 0.6588 0.172 Uiso 0.623(7) 1 calc R U P A 1
H17D_1 H 0.3534 0.5977 0.7006 0.172 Uiso 0.623(7) 1 calc R U P A 1
C17C_1 C 0.2791(6) 0.6008(5) 0.6477(4) 0.1445(13) Uani 0.623(7) 1 d D U P A 1
H17E_1 H 0.2590 0.6319 0.6537 0.173 Uiso 0.623(7) 1 calc R U P A 1
H17F_1 H 0.2820 0.5967 0.6150 0.173 Uiso 0.623(7) 1 calc R U P A 1
C17D_1 C 0.2267(6) 0.5648(5) 0.6669(4) 0.1460(13) Uani 0.623(7) 1 d D U P A 1
H17G_1 H 0.2290 0.5663 0.6999 0.175 Uiso 0.623(7) 1 calc R U P A 1
H17H_1 H 0.2440 0.5338 0.6579 0.175 Uiso 0.623(7) 1 calc R U P A 1
C17E_1 C 0.1462(6) 0.5702(6) 0.6524(4) 0.1475(14) Uani 0.623(7) 1 d D U P A 1
H17I_1 H 0.1338 0.6032 0.6567 0.177 Uiso 0.623(7) 1 calc R U P A 1
H17J_1 H 0.1452 0.5647 0.6198 0.177 Uiso 0.623(7) 1 calc R U P A 1
C17F_1 C 0.0833(7) 0.5431(5) 0.6718(4) 0.1507(17) Uani 0.623(7) 1 d D U P A 1
H17K_1 H 0.0374 0.5525 0.6573 0.181 Uiso 0.623(7) 1 calc R U P A 1
H17L_1 H 0.0916 0.5101 0.6667 0.181 Uiso 0.623(7) 1 calc R U P A 1
H17M_1 H 0.0800 0.5490 0.7039 0.181 Uiso 0.623(7) 1 calc R U P A 1
C18A_1 C 0.3891(9) 0.6341(9) 0.6440(6) 0.148(3) Uani 0.377(7) 1 d D U P A 2
H18A_1 H 0.3696 0.6659 0.6419 0.178 Uiso 0.377(7) 1 calc R U P A 2
H18B_1 H 0.4116 0.6304 0.6738 0.178 Uiso 0.377(7) 1 calc R U P A 2
C18B_1 C 0.3243(10) 0.5993(7) 0.6392(7) 0.149(3) Uani 0.377(7) 1 d D U P A 2
H18C_1 H 0.3076 0.5993 0.6078 0.179 Uiso 0.377(7) 1 calc R U P A 2
H18D_1 H 0.3426 0.5680 0.6462 0.179 Uiso 0.377(7) 1 calc R U P A 2
C18C_1 C 0.2592(8) 0.6097(8) 0.6691(7) 0.147(3) Uani 0.377(7) 1 d D U P A 2
H18E_1 H 0.2416 0.6413 0.6623 0.177 Uiso 0.377(7) 1 calc R U P A 2
H18F_1 H 0.2763 0.6097 0.7004 0.177 Uiso 0.377(7) 1 calc R U P A 2
C18D_1 C 0.1946(9) 0.5769(8) 0.6652(7) 0.145(3) Uani 0.377(7) 1 d D U P A 2
H18G_1 H 0.2080 0.5466 0.6781 0.174 Uiso 0.377(7) 1 calc R U P A 2
H18H_1 H 0.1823 0.5721 0.6333 0.174 Uiso 0.377(7) 1 calc R U P A 2
C18E_1 C 0.1279(9) 0.5961(8) 0.6896(7) 0.153(3) Uani 0.377(7) 1 d D U P A 2
H18I_1 H 0.1409 0.5984 0.7216 0.184 Uiso 0.377(7) 1 calc R U P A 2
H18J_1 H 0.1202 0.6280 0.6788 0.184 Uiso 0.377(7) 1 calc R U P A 2
C18F_1 C 0.0564(10) 0.5720(10) 0.6867(7) 0.156(5) Uani 0.377(7) 1 d D U P A 2
H18K_1 H 0.0196 0.5888 0.7042 0.187 Uiso 0.377(7) 1 calc R U P A 2
H18L_1 H 0.0407 0.5705 0.6555 0.187 Uiso 0.377(7) 1 calc R U P A 2
H18M_1 H 0.0616 0.5407 0.6986 0.187 Uiso 0.377(7) 1 calc R U P A 2
C1_2 C 0.6737(3) 0.5185(2) 0.73941(18) 0.1499(19) Uani 1 1 d D U . . .
C2_2 C 0.7476(3) 0.5030(2) 0.73529(18) 0.151(2) Uani 1 1 d D U . . .
C3_2 C 0.7691(3) 0.4682(2) 0.70563(18) 0.1387(19) Uani 1 1 d D U . . .
H3_2 H 0.7326 0.4544 0.6873 0.166 Uiso 1 1 calc R U . . .
N4_2 N 0.8373(3) 0.4537(2) 0.70177(17) 0.1392(17) Uani 1 1 d D U . . .
C5_2 C 0.8898(4) 0.4736(3) 0.7271(2) 0.161(2) Uani 1 1 d D U . . .
H5_2 H 0.9388 0.4626 0.7249 0.193 Uiso 1 1 calc R U . . .
C6_2 C 0.8750(4) 0.5088(3) 0.7557(2) 0.177(3) Uani 1 1 d D U . . .
H6_2 H 0.9140 0.5229 0.7717 0.212 Uiso 1 1 calc R U . . .
C7_2 C 0.8028(4) 0.5246(3) 0.7616(2) 0.173(2) Uani 1 1 d D U . . .
C8_2 C 0.7823(5) 0.5601(3) 0.7904(3) 0.206(3) Uani 1 1 d D U . . .
H8_2 H 0.8189 0.5748 0.8080 0.247 Uiso 1 1 calc R U . . .
C9_2 C 0.7099(5) 0.5745(4) 0.7940(3) 0.211(3) Uani 1 1 d D U . . .
H9_2 H 0.6972 0.5989 0.8137 0.253 Uiso 1 1 calc R U . . .
C10_2 C 0.6563(4) 0.5530(3) 0.7687(2) 0.178(3) Uani 1 1 d D U . . .
H10_2 H 0.6065 0.5624 0.7716 0.214 Uiso 1 1 calc R U . . .
C11_2 C 0.6174(3) 0.4971(3) 0.71296(18) 0.1406(19) Uani 1 1 d D U . . .
C12_2 C 0.5733(3) 0.4768(2) 0.69075(17) 0.1301(17) Uani 1 1 d D U . . .
C13_2 C 0.5174(3) 0.4537(2) 0.66490(17) 0.1237(15) Uani 1 1 d D U . . .
C14_2 C 0.5081(4) 0.4069(3) 0.6701(3) 0.145(2) Uani 1 1 d D U . . .
H14_2 H 0.5409 0.3906 0.6891 0.174 Uiso 1 1 calc R U . . .
C15_2 C 0.4527(4) 0.3828(3) 0.6488(2) 0.156(2) Uani 1 1 d D U . . .
H15_2 H 0.4461 0.3507 0.6535 0.187 Uiso 1 1 calc R U . . .
C16_2 C 0.4075(3) 0.4071(2) 0.6203(2) 0.1433(19) Uani 1 1 d D U . . .
N17_2 N 0.3454(4) 0.3919(2) 0.5976(3) 0.1886(15) Uani 1 1 d D U . . .
C18_2 C 0.3148(3) 0.4292(2) 0.5755(2) 0.1353(17) Uani 1 1 d D U . . .
C19_2 C 0.2508(3) 0.4322(2) 0.5509(2) 0.1405(18) Uani 1 1 d D U . . .
H19_2 H 0.2212 0.4057 0.5457 0.169 Uiso 1 1 calc R U . . .
C20_2 C 0.2312(3) 0.4744(2) 0.5343(2) 0.1305(17) Uani 1 1 d D U . . .
H20_2 H 0.1899 0.4761 0.5150 0.157 Uiso 1 1 calc R U . . .
C21_2 C 0.2685(3) 0.51494(19) 0.54423(17) 0.1140(14) Uani 1 1 d D U . . .
C22_2 C 0.3341(2) 0.5119(2) 0.56896(16) 0.1098(14) Uani 1 1 d D U . . .
H22_2 H 0.3624 0.5387 0.5749 0.132 Uiso 1 1 calc R U . . .
C23_2 C 0.3565(2) 0.4694(2) 0.58444(17) 0.1149(14) Uani 1 1 d D U . . .
C24_2 C 0.4164(3) 0.4549(2) 0.61357(16) 0.1160(14) Uani 1 1 d D U . . .
C25_2 C 0.4715(3) 0.4782(2) 0.63635(15) 0.1150(14) Uani 1 1 d D U . . .
H25_2 H 0.4777 0.5105 0.6325 0.138 Uiso 1 1 calc R U . . .
C26_2 C 0.2386(3) 0.5589(2) 0.53176(18) 0.1139(15) Uani 1 1 d D U . . .
C27_2 C 0.2092(3) 0.59532(18) 0.52425(18) 0.1105(14) Uani 1 1 d D U . . .
C28_2 C 0.1716(2) 0.63844(16) 0.51967(15) 0.1075(13) Uani 1 1 d D U . . .
C29_2 C 0.1413(2) 0.65130(18) 0.47706(14) 0.1073(13) Uani 1 1 d D U . . .
C30_2 C 0.1516(3) 0.6245(2) 0.43856(15) 0.1096(14) Uani 1 1 d D U . . .
H30_2 H 0.1803 0.5973 0.4408 0.132 Uiso 1 1 calc R U . . .
N31_2 N 0.1235(2) 0.63537(18) 0.39945(15) 0.1154(13) Uani 1 1 d D U . . .
C32_2 C 0.0834(3) 0.6750(2) 0.39556(19) 0.1228(16) Uani 1 1 d D U . . .
H32_2 H 0.0639 0.6829 0.3672 0.147 Uiso 1 1 calc R U . . .
C33_2 C 0.0705(3) 0.7036(2) 0.43069(18) 0.1206(15) Uani 1 1 d D U . . .
H33_2 H 0.0422 0.7308 0.4268 0.145 Uiso 1 1 calc R U . . .
C34_2 C 0.0993(3) 0.69242(19) 0.47293(16) 0.1176(15) Uani 1 1 d D U . . .
C35_2 C 0.0883(3) 0.7212(2) 0.51118(19) 0.1248(16) Uani 1 1 d D U . . .
H35_2 H 0.0593 0.7484 0.5092 0.150 Uiso 1 1 calc R U . . .
C36_2 C 0.1205(3) 0.7086(2) 0.5507(2) 0.1269(17) Uani 1 1 d D U . . .
H36_2 H 0.1155 0.7282 0.5759 0.152 Uiso 1 1 calc R U . . .
C37_2 C 0.1604(3) 0.6677(2) 0.55484(17) 0.1198(15) Uani 1 1 d D U . . .
H37_2 H 0.1806 0.6600 0.5831 0.144 Uiso 1 1 calc R U . . .
C17A_2 C 0.3087(5) 0.3470(3) 0.6057(4) 0.1917(15) Uani 1 1 d D U . . .
H17A_2 H 0.3044 0.3422 0.6383 0.230 Uiso 1 1 calc R U . . .
H17B_2 H 0.2583 0.3484 0.5933 0.230 Uiso 1 1 calc R U . . .
C17B_2 C 0.3465(6) 0.3074(4) 0.5862(4) 0.1942(14) Uani 1 1 d D U . . .
H17C_2 H 0.3255 0.2782 0.5976 0.233 Uiso 1 1 calc R U . . .
H17D_2 H 0.3995 0.3082 0.5936 0.233 Uiso 1 1 calc R U . . .
C17C_2 C 0.3351(7) 0.3113(4) 0.5356(4) 0.1964(15) Uani 1 1 d D U . . .
H17E_2 H 0.3641 0.3373 0.5233 0.236 Uiso 1 1 calc R U . . .
H17F_2 H 0.2826 0.3165 0.5286 0.236 Uiso 1 1 calc R U . . .
C17D_2 C 0.3617(6) 0.2649(4) 0.5158(4) 0.1982(15) Uani 1 1 d D U . . .
H17G_2 H 0.3301 0.2394 0.5265 0.238 Uiso 1 1 calc R U . . .
H17H_2 H 0.4129 0.2586 0.5254 0.238 Uiso 1 1 calc R U . . .
C17E_2 C 0.3578(6) 0.2683(4) 0.4636(4) 0.1997(16) Uani 1 1 d D U . . .
H17I_2 H 0.3946 0.2905 0.4522 0.240 Uiso 1 1 calc R U . . .
H17J_2 H 0.3083 0.2783 0.4539 0.240 Uiso 1 1 calc R U . . .
C17F_2 C 0.3750(6) 0.2175(4) 0.4463(4) 0.2039(18) Uani 1 1 d D U . . .
H17K_2 H 0.3734 0.2171 0.4136 0.245 Uiso 1 1 calc R U . . .
H17L_2 H 0.4240 0.2082 0.4564 0.245 Uiso 1 1 calc R U . . .
H17M_2 H 0.3382 0.1961 0.4581 0.245 Uiso 1 1 calc R U . . .
N1_3 N 0.7118(2) 0.44545(19) 0.59930(15) 0.1218(14) Uani 1 1 d D U . . .
C1_3 C 0.6626(3) 0.4558(2) 0.57648(15) 0.1102(15) Uani 1 1 d D U . . .
C2_3 C 0.6045(3) 0.4685(2) 0.54812(18) 0.1258(19) Uani 1 1 d D U . . .
H2A_3 H 0.6118 0.4545 0.5187 0.189 Uiso 1 1 calc R U . . .
H2B_3 H 0.6032 0.5022 0.5452 0.189 Uiso 1 1 calc R U . . .
H2C_3 H 0.5579 0.4577 0.5607 0.189 Uiso 1 1 calc R U . . .
N1_4 N 0.5005(7) 0.6352(7) 0.7818(6) 0.157(4) Uani 0.511(12) 1 d D U P B 1
O1_4 O 0.4779(9) 0.6205(5) 0.7442(4) 0.169(5) Uani 0.511(12) 1 d D U P B 1
O2_4 O 0.4948(9) 0.6832(5) 0.7879(5) 0.182(5) Uani 0.511(12) 1 d D U P B 1
O3_4 O 0.5233(7) 0.6096(5) 0.8155(4) 0.181(5) Uani 0.511(12) 1 d D U P B 1
N1_5 N 0.5150(12) 0.6389(8) 0.7688(6) 0.198(6) Uani 0.489(12) 1 d D U P B 2
O1_5 O 0.4887(11) 0.5994(7) 0.7547(6) 0.204(7) Uani 0.489(12) 1 d D U P B 2
O2_5 O 0.4809(9) 0.6593(8) 0.8039(6) 0.209(7) Uani 0.489(12) 1 d D U P B 2
O3_5 O 0.5795(8) 0.6547(7) 0.7541(5) 0.231(7) Uani 0.489(12) 1 d D U P B 2
N1_6 N 1.1056(5) 0.3403(5) 0.5990(5) 0.148(3) Uani 0.5 1 d D U P C -1
O1_6 O 1.0978(5) 0.3554(4) 0.5599(4) 0.160(3) Uani 0.5 1 d D U P C -1
O2_6 O 1.0943(7) 0.2920(4) 0.6124(5) 0.194(4) Uani 0.5 1 d D U P C -1
O3_6 O 1.1164(6) 0.3680(4) 0.6318(4) 0.174(4) Uani 0.5 1 d D U P C -1
N1_7 N 0.2476(13) 0.7487(8) 0.1437(2) 0.137(3) Uani 0.5 1 d D U P D -1
O1_7 O 0.1975(8) 0.7823(6) 0.1492(5) 0.190(5) Uani 0.5 1 d D U P D -1
O2_7 O 0.3224(6) 0.7587(5) 0.1523(4) 0.165(4) Uani 0.5 1 d D U P D -1
O3_7 O 0.2401(8) 0.7053(5) 0.1394(5) 0.183(4) Uani 0.5 1 d D U P D -1
N1_8 N 0.3076(10) 0.2728(8) 0.6971(6) 0.221(5) Uani 0.5 1 d D U P E -1
O1_8 O 0.3791(6) 0.2796(5) 0.7017(4) 0.177(4) Uani 0.5 1 d D U P E -1
O2_8 O 0.2598(9) 0.3097(6) 0.7013(7) 0.248(6) Uani 0.5 1 d D U P E -1
O3_8 O 0.2760(8) 0.2289(5) 0.6913(7) 0.242(6) Uani 0.5 1 d D U P E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_9 N4_1 2.014(6) . ?
Pd1_9 N31_2 2.021(5) 5_666 ?
Pd1_9 N31_1 2.025(5) 5_666 ?
Pd1_9 N4_2 2.031(5) . ?
C1_1 C10_1 1.371(7) . ?
C1_1 C11_1 1.433(4) . ?
C1_1 C2_1 1.442(7) . ?
C2_1 C3_1 1.400(6) . ?
C2_1 C7_1 1.427(7) . ?
C3_1 N4_1 1.299(7) . ?
C3_1 H3_1 0.9500 . ?
N4_1 C5_1 1.369(7) . ?
C5_1 C6_1 1.373(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.410(8) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.424(8) . ?
C8_1 C9_1 1.339(9) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.408(7) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.204(6) . ?
C12_1 C13_1 1.433(6) . ?
C13_1 C14_1 1.404(8) . ?
C13_1 C25_1 1.405(6) . ?
C14_1 C15_1 1.374(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.393(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 N17_1 1.394(5) . ?
C16_1 C24_1 1.414(6) . ?
N17_1 C18_1 1.385(5) . ?
N17_1 C17A_1 1.479(8) . ?
N17_1 C18A_1 1.490(9) . ?
C18_1 C19_1 1.383(6) . ?
C18_1 C23_1 1.429(6) . ?
C19_1 C20_1 1.382(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.401(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.396(6) . ?
C21_1 C26_1 1.445(6) . ?
C22_1 C23_1 1.385(6) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.443(7) . ?
C24_1 C25_1 1.376(6) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.210(6) . ?
C27_1 C28_1 1.437(4) . ?
C28_1 C37_1 1.398(6) . ?
C28_1 C29_1 1.431(7) . ?
C29_1 C30_1 1.418(5) . ?
C29_1 C34_1 1.427(6) . ?
C30_1 N31_1 1.334(6) . ?
C30_1 H30_1 0.9500 . ?
N31_1 C32_1 1.339(6) . ?
N31_1 Pd1_9 2.025(5) 5_666 ?
C32_1 C33_1 1.354(7) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.421(8) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.444(8) . ?
C35_1 C36_1 1.372(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.385(7) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37_1 0.9500 . ?
C17A_1 C17B_1 1.593(13) . ?
C17A_1 H17A_1 0.9900 . ?
C17A_1 H17B_1 0.9900 . ?
C17B_1 C17C_1 1.547(14) . ?
C17B_1 H17C_1 0.9900 . ?
C17B_1 H17D_1 0.9900 . ?
C17C_1 C17D_1 1.526(11) . ?
C17C_1 H17E_1 0.9900 . ?
C17C_1 H17F_1 0.9900 . ?
C17D_1 C17E_1 1.537(15) . ?
C17D_1 H17G_1 0.9900 . ?
C17D_1 H17H_1 0.9900 . ?
C17E_1 C17F_1 1.507(15) . ?
C17E_1 H17I_1 0.9900 . ?
C17E_1 H17J_1 0.9900 . ?
C17F_1 H17K_1 0.9800 . ?
C17F_1 H17L_1 0.9800 . ?
C17F_1 H17M_1 0.9800 . ?
C18A_1 C18B_1 1.559(11) . ?
C18A_1 H18A_1 0.9900 . ?
C18A_1 H18B_1 0.9900 . ?
C18B_1 C18C_1 1.516(14) . ?
C18B_1 H18C_1 0.9900 . ?
C18B_1 H18D_1 0.9900 . ?
C18C_1 C18D_1 1.519(9) . ?
C18C_1 H18E_1 0.9900 . ?
C18C_1 H18F_1 0.9900 . ?
C18D_1 C18E_1 1.524(15) . ?
C18D_1 H18G_1 0.9900 . ?
C18D_1 H18H_1 0.9900 . ?
C18E_1 C18F_1 1.480(17) . ?
C18E_1 H18I_1 0.9900 . ?
C18E_1 H18J_1 0.9900 . ?
C18F_1 H18K_1 0.9800 . ?
C18F_1 H18L_1 0.9800 . ?
C18F_1 H18M_1 0.9800 . ?
C1_2 C10_2 1.368(6) . ?
C1_2 C2_2 1.424(7) . ?
C1_2 C11_2 1.436(4) . ?
C2_2 C3_2 1.400(5) . ?
C2_2 C7_2 1.422(6) . ?
C3_2 N4_2 1.316(7) . ?
C3_2 H3_2 0.9500 . ?
N4_2 C5_2 1.350(7) . ?
C5_2 C6_2 1.359(7) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.404(8) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.394(8) . ?
C8_2 C9_2 1.387(9) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.385(7) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.198(6) . ?
C12_2 C13_2 1.444(6) . ?
C13_2 C14_2 1.376(8) . ?
C13_2 C25_2 1.392(6) . ?
C14_2 C15_2 1.384(7) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.380(7) . ?
C15_2 H15_2 0.9500 . ?
C16_2 N17_2 1.393(6) . ?
C16_2 C24_2 1.409(7) . ?
N17_2 C18_2 1.386(6) . ?
N17_2 C17A_2 1.483(8) . ?
C18_2 C19_2 1.380(7) . ?
C18_2 C23_2 1.419(7) . ?
C19_2 C20_2 1.371(7) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.389(7) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.408(6) . ?
C21_2 C26_2 1.436(6) . ?
C22_2 C23_2 1.377(6) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.460(7) . ?
C24_2 C25_2 1.388(6) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.205(6) . ?
C27_2 C28_2 1.432(4) . ?
C28_2 C37_2 1.369(6) . ?
C28_2 C29_2 1.441(6) . ?
C29_2 C30_2 1.404(5) . ?
C29_2 C34_2 1.422(6) . ?
C30_2 N31_2 1.318(6) . ?
C30_2 H30_2 0.9500 . ?
N31_2 C32_2 1.366(6) . ?
N31_2 Pd1_9 2.021(5) 5_666 ?
C32_2 C33_2 1.361(6) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.408(7) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.433(7) . ?
C35_2 C36_2 1.371(7) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.397(7) . ?
C36_2 H36_2 0.9500 . ?
C37_2 H37_2 0.9500 . ?
C17A_2 C17B_2 1.461(11) . ?
C17A_2 H17A_2 0.9900 . ?
C17A_2 H17B_2 0.9900 . ?
C17B_2 C17C_2 1.535(13) . ?
C17B_2 H17C_2 0.9900 . ?
C17B_2 H17D_2 0.9900 . ?
C17C_2 C17D_2 1.549(10) . ?
C17C_2 H17E_2 0.9900 . ?
C17C_2 H17F_2 0.9900 . ?
C17D_2 C17E_2 1.569(13) . ?
C17D_2 H17G_2 0.9900 . ?
C17D_2 H17H_2 0.9900 . ?
C17E_2 C17F_2 1.592(14) . ?
C17E_2 H17I_2 0.9900 . ?
C17E_2 H17J_2 0.9900 . ?
C17F_2 H17K_2 0.9800 . ?
C17F_2 H17L_2 0.9800 . ?
C17F_2 H17M_2 0.9800 . ?
N1_3 C1_3 1.166(2) . ?
C1_3 C2_3 1.407(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
N1_4 O1_4 1.273(18) . ?
N1_4 O3_4 1.322(18) . ?
N1_4 O2_4 1.41(2) . ?
N1_5 O1_5 1.31(2) . ?
N1_5 O3_5 1.34(2) . ?
N1_5 O2_5 1.36(2) . ?
N1_6 O1_6 1.261(14) . ?
N1_6 O3_6 1.284(14) . ?
N1_6 O2_6 1.470(16) . ?
N1_7 O3_7 1.27(2) . ?
N1_7 O1_7 1.35(2) . ?
N1_7 O2_7 1.42(2) . ?
N1_8 O1_8 1.323(17) . ?
N1_8 O2_8 1.38(2) . ?
N1_8 O3_8 1.410(19) . ?

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
N4_1 Pd1_9 N31_2 89.3(2) . 5_666 ?
N4_1 Pd1_9 N31_1 175.7(2) . 5_666 ?
N31_2 Pd1_9 N31_1 90.44(19) 5_666 5_666 ?
N4_1 Pd1_9 N4_2 89.2(2) . . ?
N31_2 Pd1_9 N4_2 175.4(2) 5_666 . ?
N31_1 Pd1_9 N4_2 90.7(2) 5_666 . ?
C10_1 C1_1 C11_1 120.5(6) . . ?
C10_1 C1_1 C2_1 119.2(5) . . ?
C11_1 C1_1 C2_1 120.2(6) . . ?
C3_1 C2_1 C7_1 117.9(5) . . ?
C3_1 C2_1 C1_1 123.0(5) . . ?
C7_1 C2_1 C1_1 119.0(5) . . ?
N4_1 C3_1 C2_1 123.9(6) . . ?
N4_1 C3_1 H3_1 118.0 . . ?
C2_1 C3_1 H3_1 118.0 . . ?
C3_1 N4_1 C5_1 119.3(6) . . ?
C3_1 N4_1 Pd1_9 118.1(4) . . ?
C5_1 N4_1 Pd1_9 122.1(5) . . ?
N4_1 C5_1 C6_1 121.5(6) . . ?
N4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C7_1 120.2(6) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C6_1 C7_1 C8_1 124.5(6) . . ?
C6_1 C7_1 C2_1 117.0(5) . . ?
C8_1 C7_1 C2_1 118.4(6) . . ?
C9_1 C8_1 C7_1 121.3(7) . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C8_1 C9_1 C10_1 121.0(7) . . ?
C8_1 C9_1 H9_1 119.5 . . ?
C10_1 C9_1 H9_1 119.5 . . ?
C1_1 C10_1 C9_1 121.0(6) . . ?
C1_1 C10_1 H10_1 119.5 . . ?
C9_1 C10_1 H10_1 119.5 . . ?
C12_1 C11_1 C1_1 179.4(8) . . ?
C11_1 C12_1 C13_1 176.4(8) . . ?
C14_1 C13_1 C25_1 120.0(5) . . ?
C14_1 C13_1 C12_1 120.6(6) . . ?
C25_1 C13_1 C12_1 119.2(6) . . ?
C15_1 C14_1 C13_1 121.7(6) . . ?
C15_1 C14_1 H14_1 119.1 . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C14_1 C15_1 C16_1 117.5(6) . . ?
C14_1 C15_1 H15_1 121.2 . . ?
C16_1 C15_1 H15_1 121.2 . . ?
C15_1 C16_1 N17_1 128.2(5) . . ?
C15_1 C16_1 C24_1 122.1(5) . . ?
N17_1 C16_1 C24_1 109.7(4) . . ?
C18_1 N17_1 C16_1 107.6(4) . . ?
C18_1 N17_1 C17A_1 131.2(7) . . ?
C16_1 N17_1 C17A_1 120.4(6) . . ?
C18_1 N17_1 C18A_1 115.1(11) . . ?
C16_1 N17_1 C18A_1 137.2(12) . . ?
C19_1 C18_1 N17_1 129.4(5) . . ?
C19_1 C18_1 C23_1 120.4(5) . . ?
N17_1 C18_1 C23_1 110.1(4) . . ?
C20_1 C19_1 C18_1 119.3(5) . . ?
C20_1 C19_1 H19_1 120.4 . . ?
C18_1 C19_1 H19_1 120.4 . . ?
C19_1 C20_1 C21_1 120.7(5) . . ?
C19_1 C20_1 H20_1 119.6 . . ?
C21_1 C20_1 H20_1 119.6 . . ?
C22_1 C21_1 C20_1 120.7(5) . . ?
C22_1 C21_1 C26_1 119.1(5) . . ?
C20_1 C21_1 C26_1 120.2(5) . . ?
C23_1 C22_1 C21_1 119.0(5) . . ?
C23_1 C22_1 H22_1 120.5 . . ?
C21_1 C22_1 H22_1 120.5 . . ?
C22_1 C23_1 C18_1 119.9(5) . . ?
C22_1 C23_1 C24_1 134.4(5) . . ?
C18_1 C23_1 C24_1 105.7(4) . . ?
C25_1 C24_1 C16_1 119.4(5) . . ?
C25_1 C24_1 C23_1 133.5(5) . . ?
C16_1 C24_1 C23_1 107.0(4) . . ?
C24_1 C25_1 C13_1 119.2(5) . . ?
C24_1 C25_1 H25_1 120.4 . . ?
C13_1 C25_1 H25_1 120.4 . . ?
C27_1 C26_1 C21_1 177.7(8) . . ?
C26_1 C27_1 C28_1 179.8(8) . . ?
C37_1 C28_1 C29_1 119.7(5) . . ?
C37_1 C28_1 C27_1 120.2(6) . . ?
C29_1 C28_1 C27_1 120.1(5) . . ?
C30_1 C29_1 C34_1 117.1(5) . . ?
C30_1 C29_1 C28_1 122.3(5) . . ?
C34_1 C29_1 C28_1 120.6(5) . . ?
N31_1 C30_1 C29_1 122.4(5) . . ?
N31_1 C30_1 H30_1 118.8 . . ?
C29_1 C30_1 H30_1 118.8 . . ?
C30_1 N31_1 C32_1 120.1(5) . . ?
C30_1 N31_1 Pd1_9 117.2(4) . 5_666 ?
C32_1 N31_1 Pd1_9 122.5(4) . 5_666 ?
N31_1 C32_1 C33_1 122.5(6) . . ?
N31_1 C32_1 H32_1 118.7 . . ?
C33_1 C32_1 H32_1 118.7 . . ?
C32_1 C33_1 C34_1 120.0(6) . . ?
C32_1 C33_1 H33_1 120.0 . . ?
C34_1 C33_1 H33_1 120.0 . . ?
C33_1 C34_1 C29_1 117.8(5) . . ?
C33_1 C34_1 C35_1 125.5(6) . . ?
C29_1 C34_1 C35_1 116.7(6) . . ?
C36_1 C35_1 C34_1 121.2(6) . . ?
C36_1 C35_1 H35_1 119.4 . . ?
C34_1 C35_1 H35_1 119.4 . . ?
C35_1 C36_1 C37_1 121.9(6) . . ?
C35_1 C36_1 H36_1 119.1 . . ?
C37_1 C36_1 H36_1 119.1 . . ?
C36_1 C37_1 C28_1 119.9(6) . . ?
C36_1 C37_1 H37_1 120.1 . . ?
C28_1 C37_1 H37_1 120.1 . . ?
N17_1 C17A_1 C17B_1 112.0(9) . . ?
N17_1 C17A_1 H17A_1 109.2 . . ?
C17B_1 C17A_1 H17A_1 109.2 . . ?
N17_1 C17A_1 H17B_1 109.2 . . ?
C17B_1 C17A_1 H17B_1 109.2 . . ?
H17A_1 C17A_1 H17B_1 107.9 . . ?
C17C_1 C17B_1 C17A_1 115.2(10) . . ?
C17C_1 C17B_1 H17C_1 108.5 . . ?
C17A_1 C17B_1 H17C_1 108.5 . . ?
C17C_1 C17B_1 H17D_1 108.5 . . ?
C17A_1 C17B_1 H17D_1 108.5 . . ?
H17C_1 C17B_1 H17D_1 107.5 . . ?
C17D_1 C17C_1 C17B_1 112.8(10) . . ?
C17D_1 C17C_1 H17E_1 109.0 . . ?
C17B_1 C17C_1 H17E_1 109.0 . . ?
C17D_1 C17C_1 H17F_1 109.0 . . ?
C17B_1 C17C_1 H17F_1 109.0 . . ?
H17E_1 C17C_1 H17F_1 107.8 . . ?
C17C_1 C17D_1 C17E_1 114.7(11) . . ?
C17C_1 C17D_1 H17G_1 108.6 . . ?
C17E_1 C17D_1 H17G_1 108.6 . . ?
C17C_1 C17D_1 H17H_1 108.6 . . ?
C17E_1 C17D_1 H17H_1 108.6 . . ?
H17G_1 C17D_1 H17H_1 107.6 . . ?
C17F_1 C17E_1 C17D_1 124.1(12) . . ?
C17F_1 C17E_1 H17I_1 106.3 . . ?
C17D_1 C17E_1 H17I_1 106.3 . . ?
C17F_1 C17E_1 H17J_1 106.3 . . ?
C17D_1 C17E_1 H17J_1 106.3 . . ?
H17I_1 C17E_1 H17J_1 106.4 . . ?
C17E_1 C17F_1 H17K_1 109.5 . . ?
C17E_1 C17F_1 H17L_1 109.5 . . ?
H17K_1 C17F_1 H17L_1 109.5 . . ?
C17E_1 C17F_1 H17M_1 109.5 . . ?
H17K_1 C17F_1 H17M_1 109.5 . . ?
H17L_1 C17F_1 H17M_1 109.5 . . ?
N17_1 C18A_1 C18B_1 113.0(11) . . ?
N17_1 C18A_1 H18A_1 109.0 . . ?
C18B_1 C18A_1 H18A_1 109.0 . . ?
N17_1 C18A_1 H18B_1 109.0 . . ?
C18B_1 C18A_1 H18B_1 109.0 . . ?
H18A_1 C18A_1 H18B_1 107.8 . . ?
C18C_1 C18B_1 C18A_1 114.1(12) . . ?
C18C_1 C18B_1 H18C_1 108.7 . . ?
C18A_1 C18B_1 H18C_1 108.7 . . ?
C18C_1 C18B_1 H18D_1 108.7 . . ?
C18A_1 C18B_1 H18D_1 108.7 . . ?
H18C_1 C18B_1 H18D_1 107.6 . . ?
C18B_1 C18C_1 C18D_1 115.8(14) . . ?
C18B_1 C18C_1 H18E_1 108.3 . . ?
C18D_1 C18C_1 H18E_1 108.3 . . ?
C18B_1 C18C_1 H18F_1 108.3 . . ?
C18D_1 C18C_1 H18F_1 108.3 . . ?
H18E_1 C18C_1 H18F_1 107.4 . . ?
C18C_1 C18D_1 C18E_1 110.5(13) . . ?
C18C_1 C18D_1 H18G_1 109.6 . . ?
C18E_1 C18D_1 H18G_1 109.6 . . ?
C18C_1 C18D_1 H18H_1 109.6 . . ?
C18E_1 C18D_1 H18H_1 109.6 . . ?
H18G_1 C18D_1 H18H_1 108.1 . . ?
C18F_1 C18E_1 C18D_1 119.9(16) . . ?
C18F_1 C18E_1 H18I_1 107.4 . . ?
C18D_1 C18E_1 H18I_1 107.4 . . ?
C18F_1 C18E_1 H18J_1 107.4 . . ?
C18D_1 C18E_1 H18J_1 107.4 . . ?
H18I_1 C18E_1 H18J_1 106.9 . . ?
C18E_1 C18F_1 H18K_1 109.5 . . ?
C18E_1 C18F_1 H18L_1 109.5 . . ?
H18K_1 C18F_1 H18L_1 109.5 . . ?
C18E_1 C18F_1 H18M_1 109.5 . . ?
H18K_1 C18F_1 H18M_1 109.5 . . ?
H18L_1 C18F_1 H18M_1 109.5 . . ?
C10_2 C1_2 C2_2 120.3(5) . . ?
C10_2 C1_2 C11_2 120.3(6) . . ?
C2_2 C1_2 C11_2 119.4(5) . . ?
C3_2 C2_2 C7_2 118.1(5) . . ?
C3_2 C2_2 C1_2 123.1(5) . . ?
C7_2 C2_2 C1_2 118.7(5) . . ?
N4_2 C3_2 C2_2 123.4(5) . . ?
N4_2 C3_2 H3_2 118.3 . . ?
C2_2 C3_2 H3_2 118.3 . . ?
C3_2 N4_2 C5_2 118.8(5) . . ?
C3_2 N4_2 Pd1_9 117.6(3) . . ?
C5_2 N4_2 Pd1_9 123.2(5) . . ?
N4_2 C5_2 C6_2 122.4(6) . . ?
N4_2 C5_2 H5_2 118.8 . . ?
C6_2 C5_2 H5_2 118.8 . . ?
C5_2 C6_2 C7_2 120.6(6) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C8_2 C7_2 C6_2 124.7(6) . . ?
C8_2 C7_2 C2_2 118.7(6) . . ?
C6_2 C7_2 C2_2 116.6(5) . . ?
C9_2 C8_2 C7_2 121.7(7) . . ?
C9_2 C8_2 H8_2 119.2 . . ?
C7_2 C8_2 H8_2 119.2 . . ?
C10_2 C9_2 C8_2 119.4(7) . . ?
C10_2 C9_2 H9_2 120.3 . . ?
C8_2 C9_2 H9_2 120.3 . . ?
C1_2 C10_2 C9_2 121.2(6) . . ?
C1_2 C10_2 H10_2 119.4 . . ?
C9_2 C10_2 H10_2 119.4 . . ?
C12_2 C11_2 C1_2 175.7(8) . . ?
C11_2 C12_2 C13_2 177.2(7) . . ?
C14_2 C13_2 C25_2 120.0(5) . . ?
C14_2 C13_2 C12_2 118.9(6) . . ?
C25_2 C13_2 C12_2 121.1(6) . . ?
C13_2 C14_2 C15_2 122.3(7) . . ?
C13_2 C14_2 H14_2 118.8 . . ?
C15_2 C14_2 H14_2 118.8 . . ?
C16_2 C15_2 C14_2 117.5(7) . . ?
C16_2 C15_2 H15_2 121.2 . . ?
C14_2 C15_2 H15_2 121.2 . . ?
C15_2 C16_2 N17_2 128.6(6) . . ?
C15_2 C16_2 C24_2 121.5(5) . . ?
N17_2 C16_2 C24_2 109.6(5) . . ?
C18_2 N17_2 C16_2 108.2(5) . . ?
C18_2 N17_2 C17A_2 125.6(6) . . ?
C16_2 N17_2 C17A_2 124.5(6) . . ?
C19_2 C18_2 N17_2 130.0(6) . . ?
C19_2 C18_2 C23_2 120.0(5) . . ?
N17_2 C18_2 C23_2 109.7(5) . . ?
C20_2 C19_2 C18_2 118.0(6) . . ?
C20_2 C19_2 H19_2 121.0 . . ?
C18_2 C19_2 H19_2 121.0 . . ?
C19_2 C20_2 C21_2 123.5(6) . . ?
C19_2 C20_2 H20_2 118.3 . . ?
C21_2 C20_2 H20_2 118.3 . . ?
C20_2 C21_2 C22_2 118.3(5) . . ?
C20_2 C21_2 C26_2 120.7(5) . . ?
C22_2 C21_2 C26_2 120.9(5) . . ?
C23_2 C22_2 C21_2 119.0(5) . . ?
C23_2 C22_2 H22_2 120.5 . . ?
C21_2 C22_2 H22_2 120.5 . . ?
C22_2 C23_2 C18_2 120.9(5) . . ?
C22_2 C23_2 C24_2 132.9(5) . . ?
C18_2 C23_2 C24_2 106.0(4) . . ?
C25_2 C24_2 C16_2 119.4(5) . . ?
C25_2 C24_2 C23_2 133.9(5) . . ?
C16_2 C24_2 C23_2 106.5(4) . . ?
C24_2 C25_2 C13_2 119.1(5) . . ?
C24_2 C25_2 H25_2 120.4 . . ?
C13_2 C25_2 H25_2 120.4 . . ?
C27_2 C26_2 C21_2 174.3(6) . . ?
C26_2 C27_2 C28_2 174.4(6) . . ?
C37_2 C28_2 C27_2 122.6(5) . . ?
C37_2 C28_2 C29_2 117.7(4) . . ?
C27_2 C28_2 C29_2 119.6(4) . . ?
C30_2 C29_2 C34_2 117.7(4) . . ?
C30_2 C29_2 C28_2 122.3(5) . . ?
C34_2 C29_2 C28_2 120.0(4) . . ?
N31_2 C30_2 C29_2 123.2(5) . . ?
N31_2 C30_2 H30_2 118.4 . . ?
C29_2 C30_2 H30_2 118.4 . . ?
C30_2 N31_2 C32_2 119.0(5) . . ?
C30_2 N31_2 Pd1_9 118.8(4) . 5_666 ?
C32_2 N31_2 Pd1_9 122.2(4) . 5_666 ?
C33_2 C32_2 N31_2 122.6(5) . . ?
C33_2 C32_2 H32_2 118.7 . . ?
N31_2 C32_2 H32_2 118.7 . . ?
C32_2 C33_2 C34_2 119.4(5) . . ?
C32_2 C33_2 H33_2 120.3 . . ?
C34_2 C33_2 H33_2 120.3 . . ?
C33_2 C34_2 C29_2 118.1(5) . . ?
C33_2 C34_2 C35_2 122.2(5) . . ?
C29_2 C34_2 C35_2 119.7(5) . . ?
C36_2 C35_2 C34_2 118.4(6) . . ?
C36_2 C35_2 H35_2 120.8 . . ?
C34_2 C35_2 H35_2 120.8 . . ?
C35_2 C36_2 C37_2 121.8(5) . . ?
C35_2 C36_2 H36_2 119.1 . . ?
C37_2 C36_2 H36_2 119.1 . . ?
C28_2 C37_2 C36_2 122.4(5) . . ?
C28_2 C37_2 H37_2 118.8 . . ?
C36_2 C37_2 H37_2 118.8 . . ?
C17B_2 C17A_2 N17_2 114.3(8) . . ?
C17B_2 C17A_2 H17A_2 108.7 . . ?
N17_2 C17A_2 H17A_2 108.7 . . ?
C17B_2 C17A_2 H17B_2 108.7 . . ?
N17_2 C17A_2 H17B_2 108.7 . . ?
H17A_2 C17A_2 H17B_2 107.6 . . ?
C17A_2 C17B_2 C17C_2 105.8(9) . . ?
C17A_2 C17B_2 H17C_2 110.6 . . ?
C17C_2 C17B_2 H17C_2 110.6 . . ?
C17A_2 C17B_2 H17D_2 110.6 . . ?
C17C_2 C17B_2 H17D_2 110.6 . . ?
H17C_2 C17B_2 H17D_2 108.7 . . ?
C17B_2 C17C_2 C17D_2 105.7(9) . . ?
C17B_2 C17C_2 H17E_2 110.6 . . ?
C17D_2 C17C_2 H17E_2 110.6 . . ?
C17B_2 C17C_2 H17F_2 110.6 . . ?
C17D_2 C17C_2 H17F_2 110.6 . . ?
H17E_2 C17C_2 H17F_2 108.7 . . ?
C17C_2 C17D_2 C17E_2 108.2(9) . . ?
C17C_2 C17D_2 H17G_2 110.1 . . ?
C17E_2 C17D_2 H17G_2 110.1 . . ?
C17C_2 C17D_2 H17H_2 110.1 . . ?
C17E_2 C17D_2 H17H_2 110.1 . . ?
H17G_2 C17D_2 H17H_2 108.4 . . ?
C17D_2 C17E_2 C17F_2 105.0(9) . . ?
C17D_2 C17E_2 H17I_2 110.7 . . ?
C17F_2 C17E_2 H17I_2 110.7 . . ?
C17D_2 C17E_2 H17J_2 110.7 . . ?
C17F_2 C17E_2 H17J_2 110.7 . . ?
H17I_2 C17E_2 H17J_2 108.8 . . ?
C17E_2 C17F_2 H17K_2 109.5 . . ?
C17E_2 C17F_2 H17L_2 109.5 . . ?
H17K_2 C17F_2 H17L_2 109.5 . . ?
C17E_2 C17F_2 H17M_2 109.5 . . ?
H17K_2 C17F_2 H17M_2 109.5 . . ?
H17L_2 C17F_2 H17M_2 109.5 . . ?
N1_3 C1_3 C2_3 178.6(6) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
O1_4 N1_4 O3_4 126.3(18) . . ?
O1_4 N1_4 O2_4 115.0(17) . . ?
O3_4 N1_4 O2_4 118.6(15) . . ?
O1_5 N1_5 O3_5 120.9(19) . . ?
O1_5 N1_5 O2_5 118(2) . . ?
O3_5 N1_5 O2_5 120.6(19) . . ?
O1_6 N1_6 O3_6 120.7(15) . . ?
O1_6 N1_6 O2_6 124.7(13) . . ?
O3_6 N1_6 O2_6 114.1(13) . . ?
O3_7 N1_7 O1_7 131(2) . . ?
O3_7 N1_7 O2_7 108.9(18) . . ?
O1_7 N1_7 O2_7 118.7(17) . . ?
O1_8 N1_8 O2_8 119.6(18) . . ?
O1_8 N1_8 O3_8 123.3(17) . . ?
O2_8 N1_8 O3_8 117.0(16) . . ?

_refine_diff_density_max         1.896
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.092




_exptl_crystal_recrystallization_method 
'Diffusion of diisopropyl ether into saturated solution of compound in Acetonitrile.'
_chemical_properties_physical    Air-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_sola_a
_database_code_depnum_ccdc_archive 'CCDC 1851100'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund
Germany
;
_audit_update_record             
;
2018-06-22 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_vrf_PLAT023_sola_a              
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      44.56 Degree
RESPONSE: Due to low periodicity and lack of order in the solvent voids the 
crystals only scatter to a resolution below small molecule standards. 
;

_vrf_PLAT090_sola_a              
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       2.86 Note  
RESPONSE: Due to the poor data parameter ratio stereochemical restraints were 
employed for ligands, solvent molecules and counter ions in order to stabilize
the models.
;

_vrf_PLAT342_sola_a              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02762 Ang. 
RESPONSE: The low bond precision on C-C bonds derived from high flexibility
and low crystalinity of the complex.
;

_vrf_THETM01_sola_a              
;
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 owing to low crystalinity of the complex.
;


_vrf_REFNR01_sola_a              
;
PROBLEM: Ratio of reflections to parameters is < 6 for a 
RESPONSE: The extremely poor scattering power of the crystals does not allow 
for higher order data to be collected. 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_PLAT413_sola_a              
;
PROBLEM: Short Inter XH3 .. XHn    H17K_4   ..H2C_10    .       1.96 Ang.  
RESPONSE: The short inter molecular contact is between the hydrogen atoms bound 
to the hexyl chain and the acetonitril molecule.  As indicated by large 
displacement parameters, CHQ ligands and especially the hexyl chains are quite 
flexible in the structure, reslted in higher uncertainty in the atomic 
positions. The hydrogen atoms are modelled as riding on their parent atoms 
in an ideal positions, resulted in this short contact.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H124.50 Cl2.50 N13.50 O13 Pd2'
_chemical_formula_weight         2757.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_H-M_alt        'P 42 b c'
_space_group_name_Hall           'P 4c -2ab'

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

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

_cell_length_a                   30.020(4)
_cell_length_b                   30.020(4)
_cell_length_c                   29.369(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26467(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    108011
_cell_measurement_theta_min      2.081
_cell_measurement_theta_max      44.564

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             11388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.229
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube, Iys 2.0'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108011
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         44.564
_diffrn_reflns_theta_full        44.564
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10378
_reflns_number_gt                9531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
 
  Techniques commonly applied for macromolecular structures were employed 
 to generate a molecular model and increase robustness of the refinement.
 Stereochemical restraints for all organic ligands, solvents and counter
 ions of the structure were generated by the GRADE program using the GRADE
 Web Server (http://grade.globalphasing.org) and applied in the refinement.
 A GRADE dictionary for SHELXL contains target values and standard deviations
 for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for
 Planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was
 enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014
 program in combination with SIMU restraints.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_ligand_restraints     
'Grade Web Server, http.//grade.globalphasing.org'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1715P)²+151.5785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10378
_refine_ls_number_parameters     1877
_refine_ls_number_restraints     2348
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2449
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01_11 Pd 0.29818(5) 0.14523(5) 0.5623(2) 0.0678(7) Uani 1 1 d . . . . .
Pd02_11 Pd 0.30072(7) 0.35991(7) 0.3464(2) 0.0885(8) Uani 1 1 d . . . . .
C1_1 C 0.1468(6) 0.3820(4) 0.4373(7) 0.086(4) Uani 1 1 d D U . . .
C2_1 C 0.1864(5) 0.4024(5) 0.4204(6) 0.083(4) Uani 1 1 d D U . . .
C3_1 C 0.2204(6) 0.3785(6) 0.3981(7) 0.083(4) Uani 1 1 d D U . . .
H3_1 H 0.2180 0.3470 0.3964 0.099 Uiso 1 1 calc R U . . .
N4_1 N 0.2553(6) 0.3976(5) 0.3796(7) 0.083(4) Uani 1 1 d D U . . .
C5_1 C 0.2602(6) 0.4419(6) 0.3825(8) 0.085(4) Uani 1 1 d D U . . .
H5_1 H 0.2852 0.4554 0.3682 0.103 Uiso 1 1 calc R U . . .
C6_1 C 0.2307(6) 0.4683(6) 0.4052(7) 0.087(4) Uani 1 1 d D U . . .
H6_1 H 0.2360 0.4994 0.4077 0.105 Uiso 1 1 calc R U . . .
C7_1 C 0.1925(5) 0.4493(5) 0.4251(7) 0.087(4) Uani 1 1 d D U . . .
C8_1 C 0.1597(7) 0.4740(6) 0.4485(8) 0.091(4) Uani 1 1 d D U . . .
H8_1 H 0.1636 0.5050 0.4531 0.109 Uiso 1 1 calc R U . . .
C9_1 C 0.1225(7) 0.4534(6) 0.4646(8) 0.095(4) Uani 1 1 d D U . . .
H9_1 H 0.1009 0.4705 0.4804 0.114 Uiso 1 1 calc R U . . .
C10_1 C 0.1152(6) 0.4082(6) 0.4585(8) 0.091(4) Uani 1 1 d D U . . .
H10_1 H 0.0882 0.3951 0.4689 0.109 Uiso 1 1 calc R U . . .
C11_1 C 0.1400(7) 0.3356(5) 0.4282(9) 0.086(4) Uani 1 1 d D U . . .
C12_1 C 0.1345(8) 0.2981(5) 0.4159(9) 0.089(4) Uani 1 1 d D U . . .
C13_1 C 0.1291(6) 0.2529(5) 0.4004(8) 0.093(4) Uani 1 1 d D U . . .
C14_1 C 0.0872(6) 0.2373(7) 0.3883(9) 0.100(4) Uani 1 1 d D U . . .
H14_1 H 0.0620 0.2561 0.3919 0.120 Uiso 1 1 calc R U . . .
C15_1 C 0.0816(6) 0.1951(6) 0.3709(9) 0.104(4) Uani 1 1 d D U . . .
H15_1 H 0.0529 0.1843 0.3632 0.125 Uiso 1 1 calc R U . . .
C16_1 C 0.1190(5) 0.1689(5) 0.3651(8) 0.104(4) Uani 1 1 d D U . . .
N17_1 N 0.1220(5) 0.1263(5) 0.3474(7) 0.112(4) Uani 1 1 d D U . . .
C18_1 C 0.1657(5) 0.1124(5) 0.3498(8) 0.101(4) Uani 1 1 d D U . . .
C19_1 C 0.1855(6) 0.0731(6) 0.3360(9) 0.099(4) Uani 1 1 d D U . . .
H19_1 H 0.1685 0.0505 0.3215 0.118 Uiso 1 1 calc R U . . .
C20_1 C 0.2306(6) 0.0673(7) 0.3436(9) 0.094(4) Uani 1 1 d D U . . .
H20_1 H 0.2448 0.0408 0.3333 0.113 Uiso 1 1 calc R U . . .
C21_1 C 0.2553(5) 0.0994(6) 0.3661(7) 0.089(4) Uani 1 1 d D U . . .
C22_1 C 0.2362(5) 0.1397(6) 0.3789(8) 0.090(4) Uani 1 1 d D U . . .
H22_1 H 0.2536 0.1622 0.3932 0.108 Uiso 1 1 calc R U . . .
C23_1 C 0.1913(5) 0.1462(6) 0.3704(8) 0.094(4) Uani 1 1 d D U . . .
C24_1 C 0.1618(5) 0.1833(5) 0.3790(7) 0.095(4) Uani 1 1 d D U . . .
C25_1 C 0.1668(6) 0.2260(6) 0.3967(8) 0.091(4) Uani 1 1 d D U . . .
H25_1 H 0.1952 0.2366 0.4060 0.109 Uiso 1 1 calc R U . . .
C26_1 C 0.3010(5) 0.0918(7) 0.3777(9) 0.086(4) Uani 1 1 d D U . . .
C27_1 C 0.3385(5) 0.0877(7) 0.3908(8) 0.085(4) Uani 1 1 d D U . . .
C28_1 C 0.3803(4) 0.0800(6) 0.4129(6) 0.087(4) Uani 1 1 d D U . . .
C29_1 C 0.3839(5) 0.0898(6) 0.4602(6) 0.085(4) Uani 1 1 d D U . . .
C30_1 C 0.3496(5) 0.1105(6) 0.4854(7) 0.080(4) Uani 1 1 d D U . . .
H30_1 H 0.3243 0.1212 0.4694 0.096 Uiso 1 1 calc R U . . .
N31_1 N 0.3506(5) 0.1157(6) 0.5300(7) 0.081(4) Uani 1 1 d D U . . .
C32_1 C 0.3867(6) 0.1022(6) 0.5526(7) 0.087(4) Uani 1 1 d D U . . .
H32_1 H 0.3869 0.1054 0.5848 0.105 Uiso 1 1 calc R U . . .
C33_1 C 0.4231(6) 0.0842(7) 0.5323(7) 0.090(4) Uani 1 1 d D U . . .
H33_1 H 0.4485 0.0761 0.5498 0.108 Uiso 1 1 calc R U . . .
C34_1 C 0.4226(5) 0.0776(6) 0.4846(6) 0.091(4) Uani 1 1 d D U . . .
C35_1 C 0.4588(6) 0.0582(7) 0.4601(8) 0.094(4) Uani 1 1 d D U . . .
H35_1 H 0.4853 0.0501 0.4756 0.113 Uiso 1 1 calc R U . . .
C36_1 C 0.4552(6) 0.0516(7) 0.4151(8) 0.096(5) Uani 1 1 d D U . . .
H36_1 H 0.4801 0.0401 0.3990 0.116 Uiso 1 1 calc R U . . .
C37_1 C 0.4163(6) 0.0611(7) 0.3907(7) 0.092(4) Uani 1 1 d D U . . .
H37_1 H 0.4145 0.0545 0.3591 0.110 Uiso 1 1 calc R U . . .
C17A_1 C 0.0838(8) 0.1002(10) 0.3305(10) 0.136(5) Uani 1 1 d D U . . .
H17A_1 H 0.0565 0.1088 0.3471 0.163 Uiso 1 1 calc R U . . .
H17B_1 H 0.0892 0.0680 0.3359 0.163 Uiso 1 1 calc R U . . .
C17B_1 C 0.0778(12) 0.1089(15) 0.2791(11) 0.158(6) Uani 1 1 d D U . . .
H17C_1 H 0.0986 0.1339 0.2736 0.190 Uiso 1 1 calc R U . . .
H17D_1 H 0.0923 0.0827 0.2652 0.190 Uiso 1 1 calc R U . . .
C17C_1 C 0.0412(11) 0.1184(16) 0.2469(13) 0.173(7) Uani 1 1 d D U . . .
H17E_1 H 0.0427 0.0957 0.2225 0.207 Uiso 1 1 calc R U . . .
H17F_1 H 0.0477 0.1475 0.2325 0.207 Uiso 1 1 calc R U . . .
C17D_1 C -0.0063(11) 0.1201(15) 0.2633(15) 0.181(7) Uani 1 1 d D U . . .
H17G_1 H -0.0125 0.1520 0.2689 0.217 Uiso 1 1 calc R U . . .
H17H_1 H -0.0060 0.1057 0.2936 0.217 Uiso 1 1 calc R U . . .
C17E_1 C -0.0482(13) 0.1019(16) 0.2395(18) 0.185(8) Uani 1 1 d D U . . .
H17I_1 H -0.0498 0.1133 0.2079 0.222 Uiso 1 1 calc R U . . .
H17J_1 H -0.0753 0.1119 0.2559 0.222 Uiso 1 1 calc R U . . .
C17F_1 C -0.0458(18) 0.0499(15) 0.2393(19) 0.205(11) Uani 1 1 d D U . . .
H17K_1 H -0.0723 0.0378 0.2242 0.246 Uiso 1 1 calc R U . . .
H17L_1 H -0.0191 0.0403 0.2228 0.246 Uiso 1 1 calc R U . . .
H17M_1 H -0.0445 0.0389 0.2707 0.246 Uiso 1 1 calc R U . . .
C1_2 C 0.3756(5) 0.4220(6) 0.5004(7) 0.104(4) Uani 1 1 d D U . . .
C2_2 C 0.3808(6) 0.4146(6) 0.4525(6) 0.105(4) Uani 1 1 d D U . . .
C3_2 C 0.3470(6) 0.3954(7) 0.4253(8) 0.101(5) Uani 1 1 d D U . . .
H3_2 H 0.3202 0.3859 0.4396 0.121 Uiso 1 1 calc R U . . .
N4_2 N 0.3510(6) 0.3902(6) 0.3809(8) 0.102(5) Uani 1 1 d D U . . .
C5_2 C 0.3885(7) 0.4043(7) 0.3611(8) 0.110(5) Uani 1 1 d D U . . .
H5_2 H 0.3905 0.4021 0.3289 0.132 Uiso 1 1 calc R U . . .
C6_2 C 0.4241(7) 0.4217(8) 0.3839(7) 0.114(5) Uani 1 1 d D U . . .
H6_2 H 0.4503 0.4301 0.3679 0.137 Uiso 1 1 calc R U . . .
C7_2 C 0.4215(6) 0.4270(6) 0.4314(7) 0.113(4) Uani 1 1 d D U . . .
C8_2 C 0.4566(7) 0.4440(8) 0.4594(9) 0.118(5) Uani 1 1 d D U . . .
H8_2 H 0.4843 0.4519 0.4461 0.142 Uiso 1 1 calc R U . . .
C9_2 C 0.4504(7) 0.4488(8) 0.5046(9) 0.117(5) Uani 1 1 d D U . . .
H9_2 H 0.4743 0.4595 0.5227 0.141 Uiso 1 1 calc R U . . .
C10_2 C 0.4104(7) 0.4387(7) 0.5254(7) 0.110(5) Uani 1 1 d D U . . .
H10_2 H 0.4070 0.4434 0.5572 0.132 Uiso 1 1 calc R U . . .
C11_2 C 0.3322(6) 0.4146(7) 0.5192(8) 0.100(5) Uani 1 1 d D U . . .
C12_2 C 0.2942(5) 0.4089(7) 0.5290(9) 0.097(5) Uani 1 1 d D U . . .
C13_2 C 0.2487(5) 0.4011(6) 0.5412(7) 0.099(4) Uani 1 1 d D U . . .
C14_2 C 0.2235(6) 0.4354(7) 0.5609(9) 0.106(5) Uani 1 1 d D U . . .
H14_2 H 0.2368 0.4636 0.5668 0.127 Uiso 1 1 calc R U . . .
C15_2 C 0.1792(6) 0.4283(6) 0.5716(8) 0.108(5) Uani 1 1 d D U . . .
H15_2 H 0.1618 0.4514 0.5846 0.130 Uiso 1 1 calc R U . . .
C16_2 C 0.1605(5) 0.3866(5) 0.5632(8) 0.109(4) Uani 1 1 d D U . . .
N17_2 N 0.1177(5) 0.3717(5) 0.5711(7) 0.116(4) Uani 1 1 d D U . . .
C18_2 C 0.1148(5) 0.3281(5) 0.5554(7) 0.107(4) Uani 1 1 d D U . . .
C19_2 C 0.0782(6) 0.3002(6) 0.5544(9) 0.107(4) Uani 1 1 d D U . . .
H19_2 H 0.0501 0.3102 0.5652 0.128 Uiso 1 1 calc R U . . .
C20_2 C 0.0829(7) 0.2576(7) 0.5375(9) 0.103(4) Uani 1 1 d D U . . .
H20_2 H 0.0580 0.2380 0.5365 0.124 Uiso 1 1 calc R U . . .
C21_2 C 0.1248(6) 0.2435(5) 0.5218(7) 0.096(4) Uani 1 1 d D U . . .
C22_2 C 0.1621(6) 0.2713(5) 0.5227(8) 0.095(4) Uani 1 1 d D U . . .
H22_2 H 0.1903 0.2610 0.5124 0.114 Uiso 1 1 calc R U . . .
C23_2 C 0.1568(6) 0.3145(5) 0.5392(7) 0.098(4) Uani 1 1 d D U . . .
C24_2 C 0.1859(5) 0.3517(5) 0.5433(7) 0.100(4) Uani 1 1 d D U . . .
C25_2 C 0.2303(6) 0.3594(6) 0.5326(8) 0.096(4) Uani 1 1 d D U . . .
H25_2 H 0.2479 0.3365 0.5195 0.115 Uiso 1 1 calc R U . . .
C26_2 C 0.1296(8) 0.1993(5) 0.5035(9) 0.091(4) Uani 1 1 d D U . . .
C27_2 C 0.1329(7) 0.1624(5) 0.4889(9) 0.087(4) Uani 1 1 d D U . . .
C28_2 C 0.1428(5) 0.1176(5) 0.4754(7) 0.086(4) Uani 1 1 d D U . . .
C29_2 C 0.1852(5) 0.0992(5) 0.4876(7) 0.081(4) Uani 1 1 d D U . . .
C30_2 C 0.2190(6) 0.1238(6) 0.5095(7) 0.077(4) Uani 1 1 d D U . . .
H30_2 H 0.2147 0.1549 0.5133 0.093 Uiso 1 1 calc R U . . .
N31_2 N 0.2565(6) 0.1062(5) 0.5249(7) 0.077(4) Uani 1 1 d D U . . .
C32_2 C 0.2631(6) 0.0627(6) 0.5177(8) 0.082(4) Uani 1 1 d D U . . .
H32_2 H 0.2895 0.0497 0.5297 0.098 Uiso 1 1 calc R U . . .
C33_2 C 0.2346(6) 0.0361(6) 0.4946(8) 0.084(4) Uani 1 1 d D U . . .
H33_2 H 0.2422 0.0058 0.4891 0.101 Uiso 1 1 calc R U . . .
C34_2 C 0.1937(5) 0.0532(5) 0.4787(7) 0.086(4) Uani 1 1 d D U . . .
C35_2 C 0.1606(6) 0.0273(6) 0.4568(8) 0.091(4) Uani 1 1 d D U . . .
H35_2 H 0.1658 -0.0033 0.4503 0.109 Uiso 1 1 calc R U . . .
C36_2 C 0.1212(7) 0.0466(6) 0.4450(8) 0.095(4) Uani 1 1 d D U . . .
H36_2 H 0.0993 0.0289 0.4303 0.114 Uiso 1 1 calc R U . . .
C37_2 C 0.1120(6) 0.0909(6) 0.4537(8) 0.092(4) Uani 1 1 d D U . . .
H37_2 H 0.0842 0.1031 0.4447 0.111 Uiso 1 1 calc R U . . .
C17A_2 C 0.0793(8) 0.3954(10) 0.5921(10) 0.136(5) Uani 1 1 d D U . . .
H17A_2 H 0.0527 0.3905 0.5728 0.163 Uiso 1 1 calc R U . . .
H17B_2 H 0.0857 0.4278 0.5918 0.163 Uiso 1 1 calc R U . . .
C17B_2 C 0.0674(11) 0.3814(13) 0.6422(11) 0.152(6) Uani 1 1 d D U . . .
H17C_2 H 0.0609 0.3491 0.6423 0.183 Uiso 1 1 calc R U . . .
H17D_2 H 0.0941 0.3861 0.6614 0.183 Uiso 1 1 calc R U . . .
C17C_2 C 0.0272(11) 0.4062(14) 0.6650(15) 0.165(6) Uani 1 1 d D U . . .
H17E_2 H 0.0316 0.4068 0.6984 0.198 Uiso 1 1 calc R U . . .
H17F_2 H 0.0265 0.4375 0.6541 0.198 Uiso 1 1 calc R U . . .
C17D_2 C -0.0157(11) 0.3849(13) 0.6546(16) 0.173(7) Uani 1 1 d D U . . .
H17G_2 H -0.0126 0.3535 0.6646 0.208 Uiso 1 1 calc R U . . .
H17H_2 H -0.0178 0.3841 0.6210 0.208 Uiso 1 1 calc R U . . .
C17E_2 C -0.0601(12) 0.3995(14) 0.6709(17) 0.175(8) Uani 1 1 d D U . . .
H17I_2 H -0.0620 0.3964 0.7044 0.210 Uiso 1 1 calc R U . . .
H17J_2 H -0.0837 0.3810 0.6570 0.210 Uiso 1 1 calc R U . . .
C17F_2 C -0.0667(15) 0.4510(14) 0.6566(18) 0.189(11) Uani 1 1 d D U . . .
H17K_2 H -0.0959 0.4614 0.6671 0.227 Uiso 1 1 calc R U . . .
H17L_2 H -0.0433 0.4691 0.6707 0.227 Uiso 1 1 calc R U . . .
H17M_2 H -0.0649 0.4537 0.6234 0.227 Uiso 1 1 calc R U . . .
C1_3 C 0.2271(5) 0.2089(6) 0.2816(7) 0.102(4) Uani 1 1 d D U . . .
C2_3 C 0.2216(5) 0.2556(6) 0.2902(7) 0.100(4) Uani 1 1 d D U . . .
C3_3 C 0.2548(6) 0.2828(7) 0.3093(7) 0.097(5) Uani 1 1 d D U . . .
H3_3 H 0.2816 0.2690 0.3193 0.117 Uiso 1 1 calc R U . . .
N4_3 N 0.2513(6) 0.3260(7) 0.3142(7) 0.098(5) Uani 1 1 d D U . . .
C5_3 C 0.2124(7) 0.3451(7) 0.3014(8) 0.105(5) Uani 1 1 d D U . . .
H5_3 H 0.2099 0.3765 0.3038 0.126 Uiso 1 1 calc R U . . .
C6_3 C 0.1769(7) 0.3223(7) 0.2853(8) 0.107(5) Uani 1 1 d D U . . .
H6_3 H 0.1500 0.3375 0.2782 0.129 Uiso 1 1 calc R U . . .
C7_3 C 0.1799(6) 0.2756(6) 0.2791(7) 0.107(4) Uani 1 1 d D U . . .
C8_3 C 0.1450(6) 0.2488(8) 0.2622(8) 0.110(5) Uani 1 1 d D U . . .
H8_3 H 0.1170 0.2618 0.2551 0.132 Uiso 1 1 calc R U . . .
C9_3 C 0.1514(6) 0.2046(8) 0.2561(9) 0.112(5) Uani 1 1 d D U . . .
H9_3 H 0.1274 0.1870 0.2450 0.134 Uiso 1 1 calc R U . . .
C10_3 C 0.1919(6) 0.1843(7) 0.2655(8) 0.108(5) Uani 1 1 d D U . . .
H10_3 H 0.1953 0.1531 0.2608 0.130 Uiso 1 1 calc R U . . .
C11_3 C 0.2707(5) 0.1904(9) 0.2873(8) 0.099(4) Uani 1 1 d D U . . .
C12_3 C 0.3095(5) 0.1824(9) 0.2926(8) 0.097(4) Uani 1 1 d D U . . .
C13_3 C 0.3554(5) 0.1724(8) 0.3005(7) 0.099(4) Uani 1 1 d D U . . .
C14_3 C 0.3826(6) 0.1551(9) 0.2662(7) 0.104(4) Uani 1 1 d D U . . .
H14_3 H 0.3702 0.1496 0.2370 0.125 Uiso 1 1 calc R U . . .
C15_3 C 0.4268(6) 0.1458(8) 0.2740(6) 0.106(4) Uani 1 1 d D U . . .
H15_3 H 0.4454 0.1347 0.2504 0.127 Uiso 1 1 calc R U . . .
C16_3 C 0.4434(5) 0.1532(7) 0.3174(6) 0.101(4) Uani 1 1 d D U . . .
N17_3 N 0.4863(5) 0.1479(6) 0.3335(5) 0.109(4) Uani 1 1 d D U . . .
C18_3 C 0.4875(5) 0.1606(7) 0.3786(5) 0.097(4) Uani 1 1 d D U . . .
C19_3 C 0.5231(6) 0.1617(8) 0.4087(6) 0.095(4) Uani 1 1 d D U . . .
H19_3 H 0.5517 0.1516 0.3994 0.114 Uiso 1 1 calc R U . . .
C20_3 C 0.5166(6) 0.1774(8) 0.4521(7) 0.089(4) Uani 1 1 d D U . . .
H20_3 H 0.5408 0.1785 0.4729 0.107 Uiso 1 1 calc R U . . .
C21_3 C 0.4744(6) 0.1917(6) 0.4655(5) 0.081(4) Uani 1 1 d D U . . .
C22_3 C 0.4380(6) 0.1908(7) 0.4362(6) 0.082(4) Uani 1 1 d D U . . .
H22_3 H 0.4095 0.2008 0.4459 0.098 Uiso 1 1 calc R U . . .
C23_3 C 0.4446(5) 0.1748(6) 0.3922(5) 0.088(4) Uani 1 1 d D U . . .
C24_3 C 0.4163(5) 0.1702(7) 0.3527(6) 0.092(4) Uani 1 1 d D U . . .
C25_3 C 0.3720(5) 0.1805(8) 0.3440(7) 0.092(4) Uani 1 1 d D U . . .
H25_3 H 0.3536 0.1927 0.3671 0.111 Uiso 1 1 calc R U . . .
C26_3 C 0.4686(7) 0.2060(7) 0.5114(5) 0.079(4) Uani 1 1 d D U . . .
C27_3 C 0.4622(7) 0.2193(7) 0.5490(5) 0.079(4) Uani 1 1 d D U . . .
C28_3 C 0.4519(6) 0.2303(6) 0.5952(5) 0.083(4) Uani 1 1 d D U . . .
C29_3 C 0.4094(5) 0.2185(6) 0.6129(5) 0.079(4) Uani 1 1 d D U . . .
C30_3 C 0.3771(6) 0.1975(6) 0.5855(6) 0.073(4) Uani 1 1 d D U . . .
N31_3 N 0.3398(6) 0.1813(6) 0.6025(6) 0.073(4) Uani 1 1 d D U . . .
C32_3 C 0.3330(6) 0.1856(6) 0.6477(6) 0.077(4) Uani 1 1 d D U . . .
H32_3 H 0.3072 0.1721 0.6603 0.093 Uiso 1 1 calc R U . . .
C33_3 C 0.3604(6) 0.2079(7) 0.6767(6) 0.083(4) Uani 1 1 d D U . . .
H33_3 H 0.3526 0.2115 0.7079 0.100 Uiso 1 1 calc R U . . .
C34_3 C 0.4005(5) 0.2256(6) 0.6599(6) 0.086(4) Uani 1 1 d D U . . .
C35_3 C 0.4334(7) 0.2465(7) 0.6878(7) 0.093(4) Uani 1 1 d D U . . .
H35_3 H 0.4275 0.2523 0.7190 0.112 Uiso 1 1 calc R U . . .
C36_3 C 0.4732(7) 0.2582(7) 0.6691(7) 0.098(5) Uani 1 1 d D U . . .
H36_3 H 0.4950 0.2722 0.6877 0.117 Uiso 1 1 calc R U . . .
C37_3 C 0.4827(6) 0.2502(7) 0.6238(7) 0.093(4) Uani 1 1 d D U . . .
H37_3 H 0.5110 0.2584 0.6120 0.112 Uiso 1 1 calc R U . . .
C17A_3 C 0.5252(8) 0.1344(10) 0.3066(9) 0.122(5) Uani 1 1 d D U . . .
H17A_3 H 0.5494 0.1565 0.3107 0.146 Uiso 1 1 calc R U . . .
H17B_3 H 0.5171 0.1338 0.2739 0.146 Uiso 1 1 calc R U . . .
C17B_3 C 0.5414(9) 0.0887(10) 0.3213(13) 0.133(5) Uani 1 1 d D U . . .
H17C_3 H 0.5249 0.0647 0.3054 0.160 Uiso 1 1 calc R U . . .
H17D_3 H 0.5383 0.0846 0.3546 0.160 Uiso 1 1 calc R U . . .
C17C_3 C 0.5928(9) 0.0894(11) 0.3063(14) 0.140(6) Uani 1 1 d D U . . .
H17E_3 H 0.5956 0.0979 0.2739 0.168 Uiso 1 1 calc R U . . .
H17F_3 H 0.6096 0.1111 0.3250 0.168 Uiso 1 1 calc R U . . .
C17D_3 C 0.6103(10) 0.0426(11) 0.3140(14) 0.141(6) Uani 1 1 d D U . . .
H17G_3 H 0.6130 0.0369 0.3471 0.169 Uiso 1 1 calc R U . . .
H17H_3 H 0.5889 0.0207 0.3013 0.169 Uiso 1 1 calc R U . . .
C17E_3 C 0.6550(10) 0.0367(12) 0.2916(14) 0.142(7) Uani 1 1 d D U . . .
H17I_3 H 0.6778 0.0542 0.3082 0.171 Uiso 1 1 calc R U . . .
H17J_3 H 0.6537 0.0477 0.2599 0.171 Uiso 1 1 calc R U . . .
C17F_3 C 0.6677(13) -0.0119(12) 0.2918(16) 0.160(10) Uani 1 1 d D U . . .
H17K_3 H 0.6968 -0.0156 0.2773 0.192 Uiso 1 1 calc R U . . .
H17L_3 H 0.6693 -0.0226 0.3233 0.192 Uiso 1 1 calc R U . . .
H17M_3 H 0.6453 -0.0291 0.2751 0.192 Uiso 1 1 calc R U . . .
C1_4 C 0.4572(6) 0.2736(7) 0.3290(5) 0.089(4) Uani 1 1 d D U . . .
C2_4 C 0.4167(5) 0.2866(6) 0.3071(5) 0.089(4) Uani 1 1 d D U . . .
C3_4 C 0.3822(6) 0.3087(7) 0.3309(6) 0.084(4) Uani 1 1 d D U . . .
H3_4 H 0.3848 0.3122 0.3629 0.101 Uiso 1 1 calc R U . . .
N4_4 N 0.3463(6) 0.3246(7) 0.3102(6) 0.087(4) Uani 1 1 d D U . . .
C5_4 C 0.3423(7) 0.3177(8) 0.2658(6) 0.096(4) Uani 1 1 d D U . . .
H5_4 H 0.3167 0.3295 0.2511 0.116 Uiso 1 1 calc R U . . .
C6_4 C 0.3718(7) 0.2950(8) 0.2396(6) 0.100(4) Uani 1 1 d D U . . .
H6_4 H 0.3662 0.2904 0.2081 0.120 Uiso 1 1 calc R U . . .
C7_4 C 0.4112(6) 0.2784(7) 0.2598(6) 0.098(4) Uani 1 1 d D U . . .
C8_4 C 0.4458(7) 0.2557(8) 0.2361(7) 0.102(5) Uani 1 1 d D U . . .
H8_4 H 0.4420 0.2485 0.2048 0.123 Uiso 1 1 calc R U . . .
C9_4 C 0.4842(7) 0.2442(8) 0.2579(6) 0.103(5) Uani 1 1 d D U . . .
H9_4 H 0.5070 0.2293 0.2415 0.123 Uiso 1 1 calc R U . . .
C10_4 C 0.4905(6) 0.2537(7) 0.3035(6) 0.098(4) Uani 1 1 d D U . . .
H10_4 H 0.5180 0.2465 0.3175 0.117 Uiso 1 1 calc R U . . .
C11_4 C 0.4631(8) 0.2852(7) 0.3759(5) 0.083(4) Uani 1 1 d D U . . .
C12_4 C 0.4657(8) 0.2984(7) 0.4139(5) 0.081(4) Uani 1 1 d D U . . .
C13_4 C 0.4696(6) 0.3133(6) 0.4601(5) 0.083(4) Uani 1 1 d D U . . .
C14_4 C 0.5107(7) 0.3267(7) 0.4767(7) 0.090(4) Uani 1 1 d D U . . .
H14_4 H 0.5358 0.3257 0.4570 0.108 Uiso 1 1 calc R U . . .
C15_4 C 0.5165(6) 0.3415(7) 0.5207(6) 0.095(4) Uani 1 1 d D U . . .
H15_4 H 0.5449 0.3502 0.5318 0.114 Uiso 1 1 calc R U . . .
C16_4 C 0.4790(5) 0.3431(6) 0.5481(5) 0.097(4) Uani 1 1 d D U . . .
N17_4 N 0.4753(5) 0.3564(6) 0.5931(5) 0.110(4) Uani 1 1 d D U . . .
C18_4 C 0.4317(5) 0.3513(6) 0.6069(6) 0.097(4) Uani 1 1 d D U . . .
C19_4 C 0.4115(6) 0.3601(7) 0.6485(6) 0.098(4) Uani 1 1 d D U . . .
H19_4 H 0.4284 0.3717 0.6732 0.118 Uiso 1 1 calc R U . . .
C20_4 C 0.3669(6) 0.3517(7) 0.6536(7) 0.092(4) Uani 1 1 d D U . . .
H20_4 H 0.3527 0.3581 0.6817 0.111 Uiso 1 1 calc R U . . .
C21_4 C 0.3422(5) 0.3339(6) 0.6177(6) 0.085(4) Uani 1 1 d D U . . .
C22_4 C 0.3619(5) 0.3250(7) 0.5755(6) 0.082(4) Uani 1 1 d D U . . .
H22_4 H 0.3449 0.3131 0.5512 0.099 Uiso 1 1 calc R U . . .
C23_4 C 0.4066(5) 0.3340(6) 0.5702(6) 0.087(4) Uani 1 1 d D U . . .
C24_4 C 0.4371(6) 0.3287(6) 0.5324(5) 0.086(4) Uani 1 1 d D U . . .
C25_4 C 0.4321(6) 0.3139(7) 0.4879(6) 0.080(4) Uani 1 1 d D U . . .
H25_4 H 0.4039 0.3044 0.4768 0.096 Uiso 1 1 calc R U . . .
C26_4 C 0.2968(5) 0.3214(7) 0.6247(7) 0.079(4) Uani 1 1 d D U . . .
C27_4 C 0.2594(5) 0.3084(7) 0.6295(8) 0.078(4) Uani 1 1 d D U . . .
C28_4 C 0.2177(5) 0.2870(5) 0.6383(6) 0.077(4) Uani 1 1 d D U . . .
C29_4 C 0.2139(5) 0.2411(5) 0.6262(6) 0.074(3) Uani 1 1 d D U . . .
C30_4 C 0.2473(6) 0.2180(6) 0.6021(6) 0.069(4) Uani 1 1 d D U . . .
H30_4 H 0.2721 0.2346 0.5912 0.083 Uiso 1 1 calc R U . . .
N31_4 N 0.2463(5) 0.1746(6) 0.5936(6) 0.070(4) Uani 1 1 d D U . . .
C32_4 C 0.2104(6) 0.1516(6) 0.6081(7) 0.076(4) Uani 1 1 d D U . . .
H32_4 H 0.2100 0.1203 0.6034 0.091 Uiso 1 1 calc R U . . .
C33_4 C 0.1748(6) 0.1706(6) 0.6288(7) 0.078(4) Uani 1 1 d D U . . .
H33_4 H 0.1495 0.1530 0.6365 0.094 Uiso 1 1 calc R U . . .
C34_4 C 0.1754(5) 0.2163(5) 0.6389(6) 0.078(4) Uani 1 1 d D U . . .
C35_4 C 0.1402(6) 0.2383(7) 0.6623(7) 0.085(4) Uani 1 1 d D U . . .
H35_4 H 0.1139 0.2226 0.6706 0.102 Uiso 1 1 calc R U . . .
C36_4 C 0.1450(6) 0.2821(7) 0.6723(7) 0.089(4) Uani 1 1 d D U . . .
H36_4 H 0.1213 0.2967 0.6877 0.106 Uiso 1 1 calc R U . . .
C37_4 C 0.1826(6) 0.3069(6) 0.6613(7) 0.086(4) Uani 1 1 d D U . . .
H37_4 H 0.1843 0.3375 0.6696 0.104 Uiso 1 1 calc R U . . .
C17A_4 C 0.5120(9) 0.3694(9) 0.6228(10) 0.133(5) Uani 1 1 d D U . . .
H17A_4 H 0.5379 0.3499 0.6168 0.160 Uiso 1 1 calc R U . . .
H17B_4 H 0.5030 0.3650 0.6549 0.160 Uiso 1 1 calc R U . . .
C17B_4 C 0.5263(11) 0.4188(10) 0.6161(15) 0.154(6) Uani 1 1 d D U . . .
H17C_4 H 0.5158 0.4300 0.5863 0.185 Uiso 1 1 calc R U . . .
H17D_4 H 0.5135 0.4377 0.6404 0.185 Uiso 1 1 calc R U . . .
C17C_4 C 0.5775(11) 0.4199(12) 0.6181(17) 0.169(6) Uani 1 1 d D U . . .
H17E_4 H 0.5869 0.4090 0.6485 0.203 Uiso 1 1 calc R U . . .
H17F_4 H 0.5891 0.3987 0.5953 0.203 Uiso 1 1 calc R U . . .
C17D_4 C 0.5997(13) 0.4645(13) 0.6101(19) 0.179(7) Uani 1 1 d D U . . .
H17G_4 H 0.5916 0.4851 0.6350 0.215 Uiso 1 1 calc R U . . .
H17H_4 H 0.5885 0.4773 0.5812 0.215 Uiso 1 1 calc R U . . .
C17E_4 C 0.6499(13) 0.4605(16) 0.6077(19) 0.188(8) Uani 1 1 d D U . . .
H17I_4 H 0.6589 0.4334 0.6247 0.225 Uiso 1 1 calc R U . . .
H17J_4 H 0.6586 0.4560 0.5755 0.225 Uiso 1 1 calc R U . . .
C17F_4 C 0.6753(16) 0.4991(17) 0.6261(19) 0.204(11) Uani 1 1 d D U . . .
H17K_4 H 0.7073 0.4934 0.6231 0.306 Uiso 1 1 calc R U . . .
H17L_4 H 0.6679 0.5034 0.6583 0.306 Uiso 1 1 calc R U . . .
H17M_4 H 0.6675 0.5260 0.6090 0.306 Uiso 1 1 calc R U . . .
Cl1_5 Cl 0.5499(4) 0.3069(4) 0.7591(3) 0.176(5) Uani 1 1 d D U . . .
O1_5 O 0.5551(11) 0.3402(8) 0.7927(7) 0.178(9) Uani 0.63(2) 1 d D U P A 1
O2_5 O 0.5829(8) 0.2738(8) 0.7652(10) 0.161(9) Uani 0.63(2) 1 d D U P A 1
O3_5 O 0.5547(11) 0.3261(9) 0.7154(5) 0.164(9) Uani 0.63(2) 1 d D U P A 1
O4_5 O 0.5073(6) 0.2874(10) 0.7632(11) 0.197(10) Uani 0.63(2) 1 d D U P A 1
O5_5 O 0.5558(16) 0.2612(4) 0.7542(16) 0.173(10) Uani 0.37(2) 1 d D U P A 2
O6_5 O 0.5115(9) 0.3201(14) 0.7362(13) 0.178(10) Uani 0.37(2) 1 d D U P A 2
O7_5 O 0.5459(15) 0.3174(15) 0.8051(4) 0.174(10) Uani 0.37(2) 1 d D U P A 2
O8_5 O 0.5865(10) 0.3292(13) 0.7408(14) 0.179(10) Uani 0.37(2) 1 d D U P A 2
Cl1_6 Cl 0.29949(19) 0.2504(3) 0.4580(2) 0.0857(19) Uani 1 1 d D U . . .
O1_6 O 0.2941(13) 0.2041(4) 0.4509(14) 0.092(9) Uani 0.29(2) 1 d D U P B 1
O2_6 O 0.3388(7) 0.2650(13) 0.4360(11) 0.098(9) Uani 0.29(2) 1 d D U P B 1
O3_6 O 0.3027(12) 0.2591(14) 0.5052(3) 0.095(9) Uani 0.29(2) 1 d D U P B 1
O4_6 O 0.2625(8) 0.2734(11) 0.4398(12) 0.096(9) Uani 0.29(2) 1 d D U P B 1
O5_6 O 0.3154(8) 0.2936(4) 0.4633(10) 0.175(15) Uani 0.71(2) 1 d D U P B 2
O6_6 O 0.3335(6) 0.2201(7) 0.4673(10) 0.178(16) Uani 0.71(2) 1 d D U P B 2
O7_6 O 0.2643(6) 0.2432(10) 0.4879(7) 0.186(16) Uani 0.71(2) 1 d D U P B 2
O8_6 O 0.2848(9) 0.2444(10) 0.4135(4) 0.183(16) Uani 0.71(2) 1 d D U P B 2
Cl1_7 Cl 0.3060(5) 0.0467(6) 0.6311(6) 0.143(6) Uani 0.5 1 d D U P . .
O1_7 O 0.3214(11) 0.0867(8) 0.6489(10) 0.119(9) Uani 0.5 1 d D U P . .
O2_7 O 0.3276(10) 0.0376(10) 0.5903(7) 0.125(9) Uani 0.5 1 d D U P . .
O3_7 O 0.2603(6) 0.0495(11) 0.6236(11) 0.121(9) Uani 0.5 1 d D U P . .
O4_7 O 0.3147(11) 0.0124(9) 0.6620(10) 0.151(10) Uani 0.5 1 d D U P . .
O1_8 O 0.4732(19) 0.528(3) 0.388(2) 0.17(2) Uani 0.417(12) 1 d D U P C -1
N1_8 N 0.4891(19) 0.501(2) 0.352(2) 0.17(2) Uani 0.417(12) 1 d D U P C -1
O2_8 O 0.527(2) 0.476(3) 0.359(3) 0.18(2) Uani 0.417(12) 1 d D U P C -1
O3_8 O 0.4652(19) 0.499(3) 0.312(2) 0.18(2) Uani 0.417(12) 1 d D U P C -1
O1_9 O 0.531(2) 0.014(2) 0.5406(19) 0.196(18) Uani 0.583(12) 1 d D U P C -1
N1_9 N 0.492(2) -0.0063(17) 0.5560(18) 0.202(17) Uani 0.583(12) 1 d D U P C -1
O2_9 O 0.4727(17) 0.0058(19) 0.5965(18) 0.210(18) Uani 0.583(12) 1 d D U P C -1
O3_9 O 0.472(3) -0.0380(19) 0.528(2) 0.205(18) Uani 0.583(12) 1 d D U P C -1
N1_10 N 0.0774(15) 0.3255(16) 0.2037(15) 0.092(12) Uani 0.5 1 d . U P D -1
C1_10 C 0.0726(17) 0.2896(13) 0.1876(16) 0.078(11) Uani 0.5 1 d D U P D -1
C2_10 C 0.0639(16) 0.2476(12) 0.1683(15) 0.082(12) Uani 0.5 1 d D U P D -1
H2A_10 H 0.0618 0.2253 0.1925 0.122 Uiso 0.5 1 calc R U P D -1
H2B_10 H 0.0880 0.2397 0.1474 0.122 Uiso 0.5 1 calc R U P D -1
H2C_10 H 0.0357 0.2487 0.1515 0.122 Uiso 0.5 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01_11 N31_4 2.013(15) . ?
Pd01_11 N31_3 2.030(16) . ?
Pd01_11 N31_2 2.036(17) . ?
Pd01_11 N31_1 2.039(17) . ?
Pd02_11 N4_1 2.022(16) . ?
Pd02_11 N4_4 2.031(16) . ?
Pd02_11 N4_2 2.03(2) . ?
Pd02_11 N4_3 2.034(19) . ?
C1_1 C10_1 1.381(13) . ?
C1_1 C2_1 1.426(14) . ?
C1_1 C11_1 1.434(8) . ?
C2_1 C3_1 1.409(11) . ?
C2_1 C7_1 1.427(13) . ?
C3_1 N4_1 1.314(16) . ?
C3_1 H3_1 0.9500 . ?
N4_1 C5_1 1.340(15) . ?
C5_1 C6_1 1.362(14) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.408(15) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.413(15) . ?
C8_1 C9_1 1.360(18) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(14) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.192(12) . ?
C12_1 C13_1 1.439(12) . ?
C13_1 C14_1 1.389(18) . ?
C13_1 C25_1 1.395(12) . ?
C14_1 C15_1 1.377(14) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.381(14) . ?
C15_1 H15_1 0.9500 . ?
C16_1 N17_1 1.383(11) . ?
C16_1 C24_1 1.413(14) . ?
N17_1 C18_1 1.378(11) . ?
N17_1 C17A_1 1.476(17) . ?
C18_1 C19_1 1.384(14) . ?
C18_1 C23_1 1.408(14) . ?
C19_1 C20_1 1.381(14) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.385(17) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.390(12) . ?
C21_1 C26_1 1.434(12) . ?
C22_1 C23_1 1.385(13) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.447(17) . ?
C24_1 C25_1 1.393(13) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.193(12) . ?
C27_1 C28_1 1.434(8) . ?
C28_1 C37_1 1.383(13) . ?
C28_1 C29_1 1.423(14) . ?
C29_1 C30_1 1.412(11) . ?
C29_1 C34_1 1.415(13) . ?
C30_1 N31_1 1.321(16) . ?
C30_1 H30_1 0.9500 . ?
N31_1 C32_1 1.332(15) . ?
C32_1 C33_1 1.359(14) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.414(15) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.427(15) . ?
C35_1 C36_1 1.341(18) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.400(14) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37_1 0.9500 . ?
C17A_1 C17B_1 1.54(2) . ?
C17A_1 H17A_1 0.9900 . ?
C17A_1 H17B_1 0.9900 . ?
C17B_1 C17C_1 1.48(3) . ?
C17B_1 H17C_1 0.9900 . ?
C17B_1 H17D_1 0.9900 . ?
C17C_1 C17D_1 1.51(2) . ?
C17C_1 H17E_1 0.9900 . ?
C17C_1 H17F_1 0.9900 . ?
C17D_1 C17E_1 1.54(3) . ?
C17D_1 H17G_1 0.9900 . ?
C17D_1 H17H_1 0.9900 . ?
C17E_1 C17F_1 1.57(4) . ?
C17E_1 H17I_1 0.9900 . ?
C17E_1 H17J_1 0.9900 . ?
C17F_1 H17K_1 0.9800 . ?
C17F_1 H17L_1 0.9800 . ?
C17F_1 H17M_1 0.9800 . ?
C1_2 C10_2 1.372(13) . ?
C1_2 C2_2 1.433(14) . ?
C1_2 C11_2 1.434(8) . ?
C2_2 C3_2 1.414(11) . ?
C2_2 C7_2 1.420(13) . ?
C3_2 N4_2 1.321(17) . ?
C3_2 H3_2 0.9500 . ?
N4_2 C5_2 1.336(15) . ?
C5_2 C6_2 1.365(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.405(16) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.431(16) . ?
C8_2 C9_2 1.349(19) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.380(15) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.189(13) . ?
C12_2 C13_2 1.430(12) . ?
C13_2 C25_2 1.391(12) . ?
C13_2 C14_2 1.404(18) . ?
C14_2 C15_2 1.382(15) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.393(14) . ?
C15_2 H15_2 0.9500 . ?
C16_2 N17_2 1.381(11) . ?
C16_2 C24_2 1.422(14) . ?
N17_2 C18_2 1.390(11) . ?
N17_2 C17A_2 1.490(16) . ?
C18_2 C19_2 1.382(14) . ?
C18_2 C23_2 1.409(14) . ?
C19_2 C20_2 1.378(14) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.405(18) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.399(12) . ?
C21_2 C26_2 1.437(12) . ?
C22_2 C23_2 1.394(13) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.423(18) . ?
C24_2 C25_2 1.388(14) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.193(12) . ?
C27_2 C28_2 1.434(8) . ?
C28_2 C37_2 1.378(13) . ?
C28_2 C29_2 1.435(14) . ?
C29_2 C30_2 1.411(11) . ?
C29_2 C34_2 1.427(13) . ?
C30_2 N31_2 1.322(16) . ?
C30_2 H30_2 0.9500 . ?
N31_2 C32_2 1.336(15) . ?
C32_2 C33_2 1.355(14) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.411(15) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.417(15) . ?
C35_2 C36_2 1.360(18) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.383(14) . ?
C36_2 H36_2 0.9500 . ?
C37_2 H37_2 0.9500 . ?
C17A_2 C17B_2 1.57(2) . ?
C17A_2 H17A_2 0.9900 . ?
C17A_2 H17B_2 0.9900 . ?
C17B_2 C17C_2 1.57(3) . ?
C17B_2 H17C_2 0.9900 . ?
C17B_2 H17D_2 0.9900 . ?
C17C_2 C17D_2 1.47(2) . ?
C17C_2 H17E_2 0.9900 . ?
C17C_2 H17F_2 0.9900 . ?
C17D_2 C17E_2 1.48(3) . ?
C17D_2 H17G_2 0.9900 . ?
C17D_2 H17H_2 0.9900 . ?
C17E_2 C17F_2 1.61(4) . ?
C17E_2 H17I_2 0.9900 . ?
C17E_2 H17J_2 0.9900 . ?
C17F_2 H17K_2 0.9800 . ?
C17F_2 H17L_2 0.9800 . ?
C17F_2 H17M_2 0.9800 . ?
C1_3 C10_3 1.373(13) . ?
C1_3 C11_3 1.433(8) . ?
C1_3 C2_3 1.435(14) . ?
C2_3 C3_3 1.408(11) . ?
C2_3 C7_3 1.426(13) . ?
C3_3 N4_3 1.306(17) . ?
C3_3 H3_3 0.9500 . ?
N4_3 C5_3 1.353(15) . ?
C5_3 C6_3 1.354(14) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.414(16) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.411(16) . ?
C8_3 C9_3 1.353(18) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.390(14) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.198(13) . ?
C12_3 C13_3 1.429(12) . ?
C13_3 C25_3 1.392(12) . ?
C13_3 C14_3 1.396(18) . ?
C14_3 C15_3 1.377(15) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.386(14) . ?
C15_3 H15_3 0.9500 . ?
C16_3 N17_3 1.382(11) . ?
C16_3 C24_3 1.413(14) . ?
N17_3 C18_3 1.377(11) . ?
N17_3 C17A_3 1.468(16) . ?
C18_3 C19_3 1.389(14) . ?
C18_3 C23_3 1.412(14) . ?
C19_3 C20_3 1.372(14) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.393(17) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.392(12) . ?
C21_3 C26_3 1.427(12) . ?
C22_3 C23_3 1.394(13) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.443(17) . ?
C24_3 C25_3 1.389(13) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.189(12) . ?
C27_3 C28_3 1.432(8) . ?
C28_3 C37_3 1.382(13) . ?
C28_3 C29_3 1.423(14) . ?
C29_3 C30_3 1.409(11) . ?
C29_3 C34_3 1.424(13) . ?
C30_3 N31_3 1.318(16) . ?
N31_3 C32_3 1.352(15) . ?
C32_3 C33_3 1.361(14) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.403(15) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.427(15) . ?
C35_3 C36_3 1.361(18) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C37_3 1.383(14) . ?
C36_3 H36_3 0.9500 . ?
C37_3 H37_3 0.9500 . ?
C17A_3 C17B_3 1.52(2) . ?
C17A_3 H17A_3 0.9900 . ?
C17A_3 H17B_3 0.9900 . ?
C17B_3 C17C_3 1.60(3) . ?
C17B_3 H17C_3 0.9900 . ?
C17B_3 H17D_3 0.9900 . ?
C17C_3 C17D_3 1.52(2) . ?
C17C_3 H17E_3 0.9900 . ?
C17C_3 H17F_3 0.9900 . ?
C17D_3 C17E_3 1.51(3) . ?
C17D_3 H17G_3 0.9900 . ?
C17D_3 H17H_3 0.9900 . ?
C17E_3 C17F_3 1.51(4) . ?
C17E_3 H17I_3 0.9900 . ?
C17E_3 H17J_3 0.9900 . ?
C17F_3 H17K_3 0.9800 . ?
C17F_3 H17L_3 0.9800 . ?
C17F_3 H17M_3 0.9800 . ?
C1_4 C10_4 1.384(13) . ?
C1_4 C2_4 1.430(14) . ?
C1_4 C11_4 1.432(8) . ?
C2_4 C3_4 1.415(11) . ?
C2_4 C7_4 1.420(13) . ?
C3_4 N4_4 1.325(16) . ?
C3_4 H3_4 0.9500 . ?
N4_4 C5_4 1.328(15) . ?
C5_4 C6_4 1.356(14) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.413(15) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.424(15) . ?
C8_4 C9_4 1.363(18) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.381(14) . ?
C9_4 H9_4 0.9500 . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.188(12) . ?
C12_4 C13_4 1.433(12) . ?
C13_4 C14_4 1.388(18) . ?
C13_4 C25_4 1.389(12) . ?
C14_4 C15_4 1.377(14) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.385(14) . ?
C15_4 H15_4 0.9500 . ?
C16_4 N17_4 1.384(11) . ?
C16_4 C24_4 1.408(14) . ?
N17_4 C18_4 1.379(11) . ?
N17_4 C17A_4 1.460(17) . ?
C18_4 C19_4 1.389(14) . ?
C18_4 C23_4 1.414(14) . ?
C19_4 C20_4 1.371(15) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.395(18) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.397(12) . ?
C21_4 C26_4 1.429(12) . ?
C22_4 C23_4 1.377(13) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.449(17) . ?
C24_4 C25_4 1.389(13) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.196(12) . ?
C27_4 C28_4 1.433(8) . ?
C28_4 C37_4 1.387(13) . ?
C28_4 C29_4 1.428(14) . ?
C29_4 C30_4 1.409(11) . ?
C29_4 C34_4 1.424(13) . ?
C30_4 N31_4 1.326(16) . ?
C30_4 H30_4 0.9500 . ?
N31_4 C32_4 1.349(15) . ?
C32_4 C33_4 1.355(14) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.405(15) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.422(15) . ?
C35_4 C36_4 1.355(18) . ?
C35_4 H35_4 0.9500 . ?
C36_4 C37_4 1.390(14) . ?
C36_4 H36_4 0.9500 . ?
C37_4 H37_4 0.9500 . ?
C17A_4 C17B_4 1.56(2) . ?
C17A_4 H17A_4 0.9900 . ?
C17A_4 H17B_4 0.9900 . ?
C17B_4 C17C_4 1.54(3) . ?
C17B_4 H17C_4 0.9900 . ?
C17B_4 H17D_4 0.9900 . ?
C17C_4 C17D_4 1.51(2) . ?
C17C_4 H17E_4 0.9900 . ?
C17C_4 H17F_4 0.9900 . ?
C17D_4 C17E_4 1.51(3) . ?
C17D_4 H17G_4 0.9900 . ?
C17D_4 H17H_4 0.9900 . ?
C17E_4 C17F_4 1.49(4) . ?
C17E_4 H17I_4 0.9900 . ?
C17E_4 H17J_4 0.9900 . ?
C17F_4 H17K_4 0.9800 . ?
C17F_4 H17L_4 0.9800 . ?
C17F_4 H17M_4 0.9800 . ?
Cl1_5 O5_5 1.391(2) . ?
Cl1_5 O8_5 1.392(2) . ?
Cl1_5 O6_5 1.392(2) . ?
Cl1_5 O7_5 1.392(2) . ?
Cl1_5 O3_5 1.412(2) . ?
Cl1_5 O4_5 1.413(2) . ?
Cl1_5 O1_5 1.414(2) . ?
Cl1_5 O2_5 1.415(2) . ?
Cl1_6 O5_6 1.391(2) . ?
Cl1_6 O7_6 1.392(2) . ?
Cl1_6 O8_6 1.392(2) . ?
Cl1_6 O6_6 1.393(2) . ?
Cl1_6 O3_6 1.413(2) . ?
Cl1_6 O1_6 1.413(2) . ?
Cl1_6 O4_6 1.413(2) . ?
Cl1_6 O2_6 1.414(2) . ?
Cl1_7 O1_7 1.391(4) . ?
Cl1_7 O2_7 1.391(4) . ?
Cl1_7 O3_7 1.392(4) . ?
Cl1_7 O4_7 1.394(4) . ?
O1_8 N1_8 1.39(4) . ?
N1_8 O2_8 1.38(4) . ?
N1_8 O3_8 1.40(4) . ?
O1_9 N1_9 1.40(4) . ?
N1_9 O2_9 1.37(4) . ?
N1_9 O3_9 1.39(4) . ?
N1_10 C1_10 1.19(5) . ?
C1_10 C2_10 1.4051(17) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31_4 Pd01_11 N31_3 88.6(7) . . ?
N31_4 Pd01_11 N31_2 91.4(7) . . ?
N31_3 Pd01_11 N31_2 176.6(7) . . ?
N31_4 Pd01_11 N31_1 179.6(8) . . ?
N31_3 Pd01_11 N31_1 91.5(7) . . ?
N31_2 Pd01_11 N31_1 88.5(7) . . ?
N4_1 Pd02_11 N4_4 176.8(8) . . ?
N4_1 Pd02_11 N4_2 90.6(8) . . ?
N4_4 Pd02_11 N4_2 89.6(8) . . ?
N4_1 Pd02_11 N4_3 90.7(7) . . ?
N4_4 Pd02_11 N4_3 89.2(8) . . ?
N4_2 Pd02_11 N4_3 176.3(8) . . ?
C10_1 C1_1 C2_1 119.1(11) . . ?
C10_1 C1_1 C11_1 122.6(15) . . ?
C2_1 C1_1 C11_1 118.1(13) . . ?
C3_1 C2_1 C1_1 123.2(14) . . ?
C3_1 C2_1 C7_1 117.0(13) . . ?
C1_1 C2_1 C7_1 119.8(11) . . ?
N4_1 C3_1 C2_1 123.3(16) . . ?
N4_1 C3_1 H3_1 118.4 . . ?
C2_1 C3_1 H3_1 118.4 . . ?
C3_1 N4_1 C5_1 119.6(15) . . ?
C3_1 N4_1 Pd02_11 119.5(12) . . ?
C5_1 N4_1 Pd02_11 120.9(13) . . ?
N4_1 C5_1 C6_1 122.5(15) . . ?
N4_1 C5_1 H5_1 118.7 . . ?
C6_1 C5_1 H5_1 118.7 . . ?
C5_1 C6_1 C7_1 119.8(15) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C6_1 C7_1 C8_1 123.9(14) . . ?
C6_1 C7_1 C2_1 117.7(12) . . ?
C8_1 C7_1 C2_1 118.3(13) . . ?
C9_1 C8_1 C7_1 120.2(15) . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C8_1 C9_1 C10_1 122.0(15) . . ?
C8_1 C9_1 H9_1 119.0 . . ?
C10_1 C9_1 H9_1 119.0 . . ?
C1_1 C10_1 C9_1 120.4(14) . . ?
C1_1 C10_1 H10_1 119.8 . . ?
C9_1 C10_1 H10_1 119.8 . . ?
C12_1 C11_1 C1_1 173(2) . . ?
C11_1 C12_1 C13_1 178(3) . . ?
C14_1 C13_1 C25_1 121.3(13) . . ?
C14_1 C13_1 C12_1 120.0(15) . . ?
C25_1 C13_1 C12_1 118.6(14) . . ?
C15_1 C14_1 C13_1 121.0(16) . . ?
C15_1 C14_1 H14_1 119.5 . . ?
C13_1 C14_1 H14_1 119.5 . . ?
C14_1 C15_1 C16_1 118.1(15) . . ?
C14_1 C15_1 H15_1 120.9 . . ?
C16_1 C15_1 H15_1 120.9 . . ?
C15_1 C16_1 N17_1 128.7(13) . . ?
C15_1 C16_1 C24_1 121.9(12) . . ?
N17_1 C16_1 C24_1 109.4(10) . . ?
C18_1 N17_1 C16_1 108.8(9) . . ?
C18_1 N17_1 C17A_1 126.6(15) . . ?
C16_1 N17_1 C17A_1 124.6(15) . . ?
N17_1 C18_1 C19_1 130.7(13) . . ?
N17_1 C18_1 C23_1 108.9(10) . . ?
C19_1 C18_1 C23_1 120.4(12) . . ?
C20_1 C19_1 C18_1 118.8(15) . . ?
C20_1 C19_1 H19_1 120.6 . . ?
C18_1 C19_1 H19_1 120.6 . . ?
C19_1 C20_1 C21_1 120.9(15) . . ?
C19_1 C20_1 H20_1 119.6 . . ?
C21_1 C20_1 H20_1 119.6 . . ?
C20_1 C21_1 C22_1 121.0(13) . . ?
C20_1 C21_1 C26_1 121.0(14) . . ?
C22_1 C21_1 C26_1 117.9(14) . . ?
C23_1 C22_1 C21_1 118.2(13) . . ?
C23_1 C22_1 H22_1 120.9 . . ?
C21_1 C22_1 H22_1 120.9 . . ?
C22_1 C23_1 C18_1 120.6(12) . . ?
C22_1 C23_1 C24_1 132.3(13) . . ?
C18_1 C23_1 C24_1 107.1(10) . . ?
C25_1 C24_1 C16_1 119.2(12) . . ?
C25_1 C24_1 C23_1 135.0(13) . . ?
C16_1 C24_1 C23_1 105.7(10) . . ?
C24_1 C25_1 C13_1 118.3(13) . . ?
C24_1 C25_1 H25_1 120.8 . . ?
C13_1 C25_1 H25_1 120.8 . . ?
C27_1 C26_1 C21_1 174(2) . . ?
C26_1 C27_1 C28_1 171(2) . . ?
C37_1 C28_1 C29_1 119.2(11) . . ?
C37_1 C28_1 C27_1 122.4(15) . . ?
C29_1 C28_1 C27_1 118.3(14) . . ?
C30_1 C29_1 C34_1 116.6(13) . . ?
C30_1 C29_1 C28_1 123.3(14) . . ?
C34_1 C29_1 C28_1 120.1(11) . . ?
N31_1 C30_1 C29_1 123.8(16) . . ?
N31_1 C30_1 H30_1 118.1 . . ?
C29_1 C30_1 H30_1 118.1 . . ?
C30_1 N31_1 C32_1 118.5(15) . . ?
C30_1 N31_1 Pd01_11 119.6(12) . . ?
C32_1 N31_1 Pd01_11 121.9(13) . . ?
N31_1 C32_1 C33_1 123.9(16) . . ?
N31_1 C32_1 H32_1 118.1 . . ?
C33_1 C32_1 H32_1 118.1 . . ?
C32_1 C33_1 C34_1 118.8(15) . . ?
C32_1 C33_1 H33_1 120.6 . . ?
C34_1 C33_1 H33_1 120.6 . . ?
C33_1 C34_1 C29_1 118.4(12) . . ?
C33_1 C34_1 C35_1 123.3(15) . . ?
C29_1 C34_1 C35_1 118.3(13) . . ?
C36_1 C35_1 C34_1 119.8(15) . . ?
C36_1 C35_1 H35_1 120.1 . . ?
C34_1 C35_1 H35_1 120.1 . . ?
C35_1 C36_1 C37_1 122.8(15) . . ?
C35_1 C36_1 H36_1 118.6 . . ?
C37_1 C36_1 H36_1 118.6 . . ?
C28_1 C37_1 C36_1 119.5(14) . . ?
C28_1 C37_1 H37_1 120.2 . . ?
C36_1 C37_1 H37_1 120.2 . . ?
N17_1 C17A_1 C17B_1 109(2) . . ?
N17_1 C17A_1 H17A_1 109.8 . . ?
C17B_1 C17A_1 H17A_1 109.8 . . ?
N17_1 C17A_1 H17B_1 109.8 . . ?
C17B_1 C17A_1 H17B_1 109.8 . . ?
H17A_1 C17A_1 H17B_1 108.3 . . ?
C17C_1 C17B_1 C17A_1 138(3) . . ?
C17C_1 C17B_1 H17C_1 102.5 . . ?
C17A_1 C17B_1 H17C_1 102.5 . . ?
C17C_1 C17B_1 H17D_1 102.5 . . ?
C17A_1 C17B_1 H17D_1 102.5 . . ?
H17C_1 C17B_1 H17D_1 104.9 . . ?
C17B_1 C17C_1 C17D_1 120(3) . . ?
C17B_1 C17C_1 H17E_1 107.2 . . ?
C17D_1 C17C_1 H17E_1 107.2 . . ?
C17B_1 C17C_1 H17F_1 107.2 . . ?
C17D_1 C17C_1 H17F_1 107.2 . . ?
H17E_1 C17C_1 H17F_1 106.9 . . ?
C17C_1 C17D_1 C17E_1 128(4) . . ?
C17C_1 C17D_1 H17G_1 105.3 . . ?
C17E_1 C17D_1 H17G_1 105.3 . . ?
C17C_1 C17D_1 H17H_1 105.3 . . ?
C17E_1 C17D_1 H17H_1 105.3 . . ?
H17G_1 C17D_1 H17H_1 106.0 . . ?
C17D_1 C17E_1 C17F_1 108(3) . . ?
C17D_1 C17E_1 H17I_1 110.0 . . ?
C17F_1 C17E_1 H17I_1 110.0 . . ?
C17D_1 C17E_1 H17J_1 110.0 . . ?
C17F_1 C17E_1 H17J_1 110.0 . . ?
H17I_1 C17E_1 H17J_1 108.4 . . ?
C17E_1 C17F_1 H17K_1 109.5 . . ?
C17E_1 C17F_1 H17L_1 109.5 . . ?
H17K_1 C17F_1 H17L_1 109.5 . . ?
C17E_1 C17F_1 H17M_1 109.5 . . ?
H17K_1 C17F_1 H17M_1 109.5 . . ?
H17L_1 C17F_1 H17M_1 109.5 . . ?
C10_2 C1_2 C2_2 120.1(12) . . ?
C10_2 C1_2 C11_2 122.9(17) . . ?
C2_2 C1_2 C11_2 116.9(15) . . ?
C3_2 C2_2 C7_2 118.5(14) . . ?
C3_2 C2_2 C1_2 122.7(15) . . ?
C7_2 C2_2 C1_2 118.8(12) . . ?
N4_2 C3_2 C2_2 122.7(17) . . ?
N4_2 C3_2 H3_2 118.6 . . ?
C2_2 C3_2 H3_2 118.6 . . ?
C3_2 N4_2 C5_2 118.0(17) . . ?
C3_2 N4_2 Pd02_11 118.5(14) . . ?
C5_2 N4_2 Pd02_11 123.5(16) . . ?
N4_2 C5_2 C6_2 124.6(17) . . ?
N4_2 C5_2 H5_2 117.7 . . ?
C6_2 C5_2 H5_2 117.7 . . ?
C5_2 C6_2 C7_2 119.1(16) . . ?
C5_2 C6_2 H6_2 120.5 . . ?
C7_2 C6_2 H6_2 120.5 . . ?
C6_2 C7_2 C2_2 116.9(13) . . ?
C6_2 C7_2 C8_2 124.7(16) . . ?
C2_2 C7_2 C8_2 118.4(14) . . ?
C9_2 C8_2 C7_2 120.2(17) . . ?
C9_2 C8_2 H8_2 119.9 . . ?
C7_2 C8_2 H8_2 119.9 . . ?
C8_2 C9_2 C10_2 122.2(17) . . ?
C8_2 C9_2 H9_2 118.9 . . ?
C10_2 C9_2 H9_2 118.9 . . ?
C1_2 C10_2 C9_2 120.3(15) . . ?
C1_2 C10_2 H10_2 119.8 . . ?
C9_2 C10_2 H10_2 119.8 . . ?
C12_2 C11_2 C1_2 171(2) . . ?
C11_2 C12_2 C13_2 179(2) . . ?
C25_2 C13_2 C14_2 121.4(14) . . ?
C25_2 C13_2 C12_2 118.8(15) . . ?
C14_2 C13_2 C12_2 119.8(15) . . ?
C15_2 C14_2 C13_2 119.9(16) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C16_2 119.1(16) . . ?
C14_2 C15_2 H15_2 120.4 . . ?
C16_2 C15_2 H15_2 120.4 . . ?
N17_2 C16_2 C15_2 129.6(13) . . ?
N17_2 C16_2 C24_2 109.2(10) . . ?
C15_2 C16_2 C24_2 121.3(12) . . ?
C16_2 N17_2 C18_2 108.0(10) . . ?
C16_2 N17_2 C17A_2 129.4(15) . . ?
C18_2 N17_2 C17A_2 122.6(15) . . ?
C19_2 C18_2 N17_2 129.0(13) . . ?
C19_2 C18_2 C23_2 121.9(12) . . ?
N17_2 C18_2 C23_2 109.2(10) . . ?
C20_2 C19_2 C18_2 119.3(16) . . ?
C20_2 C19_2 H19_2 120.3 . . ?
C18_2 C19_2 H19_2 120.3 . . ?
C19_2 C20_2 C21_2 119.3(16) . . ?
C19_2 C20_2 H20_2 120.3 . . ?
C21_2 C20_2 H20_2 120.3 . . ?
C22_2 C21_2 C20_2 122.1(13) . . ?
C22_2 C21_2 C26_2 118.4(15) . . ?
C20_2 C21_2 C26_2 119.5(15) . . ?
C23_2 C22_2 C21_2 118.1(14) . . ?
C23_2 C22_2 H22_2 121.0 . . ?
C21_2 C22_2 H22_2 121.0 . . ?
C22_2 C23_2 C18_2 119.3(13) . . ?
C22_2 C23_2 C24_2 133.6(14) . . ?
C18_2 C23_2 C24_2 107.1(10) . . ?
C25_2 C24_2 C16_2 119.0(12) . . ?
C25_2 C24_2 C23_2 134.5(13) . . ?
C16_2 C24_2 C23_2 106.5(11) . . ?
C24_2 C25_2 C13_2 119.4(14) . . ?
C24_2 C25_2 H25_2 120.3 . . ?
C13_2 C25_2 H25_2 120.3 . . ?
C27_2 C26_2 C21_2 179(3) . . ?
C26_2 C27_2 C28_2 172(2) . . ?
C37_2 C28_2 C27_2 122.4(15) . . ?
C37_2 C28_2 C29_2 119.2(11) . . ?
C27_2 C28_2 C29_2 118.3(13) . . ?
C30_2 C29_2 C34_2 117.6(12) . . ?
C30_2 C29_2 C28_2 123.4(13) . . ?
C34_2 C29_2 C28_2 118.9(11) . . ?
N31_2 C30_2 C29_2 123.9(15) . . ?
N31_2 C30_2 H30_2 118.1 . . ?
C29_2 C30_2 H30_2 118.1 . . ?
C30_2 N31_2 C32_2 117.6(15) . . ?
C30_2 N31_2 Pd01_11 118.5(11) . . ?
C32_2 N31_2 Pd01_11 123.7(13) . . ?
N31_2 C32_2 C33_2 124.2(15) . . ?
N31_2 C32_2 H32_2 117.9 . . ?
C33_2 C32_2 H32_2 117.9 . . ?
C32_2 C33_2 C34_2 120.0(14) . . ?
C32_2 C33_2 H33_2 120.0 . . ?
C34_2 C33_2 H33_2 120.0 . . ?
C33_2 C34_2 C35_2 124.1(14) . . ?
C33_2 C34_2 C29_2 116.5(12) . . ?
C35_2 C34_2 C29_2 119.4(12) . . ?
C36_2 C35_2 C34_2 119.3(15) . . ?
C36_2 C35_2 H35_2 120.3 . . ?
C34_2 C35_2 H35_2 120.3 . . ?
C35_2 C36_2 C37_2 122.5(15) . . ?
C35_2 C36_2 H36_2 118.8 . . ?
C37_2 C36_2 H36_2 118.8 . . ?
C28_2 C37_2 C36_2 120.7(14) . . ?
C28_2 C37_2 H37_2 119.7 . . ?
C36_2 C37_2 H37_2 119.7 . . ?
N17_2 C17A_2 C17B_2 116(2) . . ?
N17_2 C17A_2 H17A_2 108.3 . . ?
C17B_2 C17A_2 H17A_2 108.3 . . ?
N17_2 C17A_2 H17B_2 108.3 . . ?
C17B_2 C17A_2 H17B_2 108.3 . . ?
H17A_2 C17A_2 H17B_2 107.4 . . ?
C17C_2 C17B_2 C17A_2 117(3) . . ?
C17C_2 C17B_2 H17C_2 108.2 . . ?
C17A_2 C17B_2 H17C_2 108.2 . . ?
C17C_2 C17B_2 H17D_2 108.2 . . ?
C17A_2 C17B_2 H17D_2 108.2 . . ?
H17C_2 C17B_2 H17D_2 107.3 . . ?
C17D_2 C17C_2 C17B_2 112(3) . . ?
C17D_2 C17C_2 H17E_2 109.2 . . ?
C17B_2 C17C_2 H17E_2 109.2 . . ?
C17D_2 C17C_2 H17F_2 109.2 . . ?
C17B_2 C17C_2 H17F_2 109.2 . . ?
H17E_2 C17C_2 H17F_2 107.9 . . ?
C17C_2 C17D_2 C17E_2 126(3) . . ?
C17C_2 C17D_2 H17G_2 105.8 . . ?
C17E_2 C17D_2 H17G_2 105.8 . . ?
C17C_2 C17D_2 H17H_2 105.8 . . ?
C17E_2 C17D_2 H17H_2 105.8 . . ?
H17G_2 C17D_2 H17H_2 106.2 . . ?
C17D_2 C17E_2 C17F_2 108(3) . . ?
C17D_2 C17E_2 H17I_2 110.1 . . ?
C17F_2 C17E_2 H17I_2 110.1 . . ?
C17D_2 C17E_2 H17J_2 110.1 . . ?
C17F_2 C17E_2 H17J_2 110.1 . . ?
H17I_2 C17E_2 H17J_2 108.4 . . ?
C17E_2 C17F_2 H17K_2 109.5 . . ?
C17E_2 C17F_2 H17L_2 109.5 . . ?
H17K_2 C17F_2 H17L_2 109.5 . . ?
C17E_2 C17F_2 H17M_2 109.5 . . ?
H17K_2 C17F_2 H17M_2 109.5 . . ?
H17L_2 C17F_2 H17M_2 109.5 . . ?
C10_3 C1_3 C11_3 122.4(16) . . ?
C10_3 C1_3 C2_3 119.8(11) . . ?
C11_3 C1_3 C2_3 117.6(15) . . ?
C3_3 C2_3 C7_3 117.9(13) . . ?
C3_3 C2_3 C1_3 123.8(14) . . ?
C7_3 C2_3 C1_3 118.3(12) . . ?
N4_3 C3_3 C2_3 124.1(16) . . ?
N4_3 C3_3 H3_3 117.9 . . ?
C2_3 C3_3 H3_3 117.9 . . ?
C3_3 N4_3 C5_3 117.4(16) . . ?
C3_3 N4_3 Pd02_11 119.2(12) . . ?
C5_3 N4_3 Pd02_11 123.1(14) . . ?
N4_3 C5_3 C6_3 124.2(16) . . ?
N4_3 C5_3 H5_3 117.9 . . ?
C6_3 C5_3 H5_3 117.9 . . ?
C5_3 C6_3 C7_3 119.7(15) . . ?
C5_3 C6_3 H6_3 120.2 . . ?
C7_3 C6_3 H6_3 120.2 . . ?
C8_3 C7_3 C6_3 124.2(15) . . ?
C8_3 C7_3 C2_3 119.4(13) . . ?
C6_3 C7_3 C2_3 116.4(12) . . ?
C9_3 C8_3 C7_3 120.1(16) . . ?
C9_3 C8_3 H8_3 119.9 . . ?
C7_3 C8_3 H8_3 119.9 . . ?
C8_3 C9_3 C10_3 121.8(16) . . ?
C8_3 C9_3 H9_3 119.1 . . ?
C10_3 C9_3 H9_3 119.1 . . ?
C1_3 C10_3 C9_3 120.4(14) . . ?
C1_3 C10_3 H10_3 119.8 . . ?
C9_3 C10_3 H10_3 119.8 . . ?
C12_3 C11_3 C1_3 169(3) . . ?
C11_3 C12_3 C13_3 178(3) . . ?
C25_3 C13_3 C14_3 121.1(13) . . ?
C25_3 C13_3 C12_3 117.3(15) . . ?
C14_3 C13_3 C12_3 121.6(15) . . ?
C15_3 C14_3 C13_3 121.4(16) . . ?
C15_3 C14_3 H14_3 119.3 . . ?
C13_3 C14_3 H14_3 119.3 . . ?
C14_3 C15_3 C16_3 117.7(16) . . ?
C14_3 C15_3 H15_3 121.2 . . ?
C16_3 C15_3 H15_3 121.2 . . ?
N17_3 C16_3 C15_3 129.2(13) . . ?
N17_3 C16_3 C24_3 108.9(10) . . ?
C15_3 C16_3 C24_3 121.9(12) . . ?
C18_3 N17_3 C16_3 108.8(10) . . ?
C18_3 N17_3 C17A_3 125.0(14) . . ?
C16_3 N17_3 C17A_3 126.0(14) . . ?
N17_3 C18_3 C19_3 129.7(13) . . ?
N17_3 C18_3 C23_3 109.3(10) . . ?
C19_3 C18_3 C23_3 121.0(12) . . ?
C20_3 C19_3 C18_3 119.3(16) . . ?
C20_3 C19_3 H19_3 120.3 . . ?
C18_3 C19_3 H19_3 120.3 . . ?
C19_3 C20_3 C21_3 119.9(16) . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C22_3 C21_3 C20_3 122.2(13) . . ?
C22_3 C21_3 C26_3 119.7(15) . . ?
C20_3 C21_3 C26_3 118.1(15) . . ?
C21_3 C22_3 C23_3 117.9(14) . . ?
C21_3 C22_3 H22_3 121.1 . . ?
C23_3 C22_3 H22_3 121.1 . . ?
C22_3 C23_3 C18_3 119.7(12) . . ?
C22_3 C23_3 C24_3 133.9(13) . . ?
C18_3 C23_3 C24_3 106.3(10) . . ?
C25_3 C24_3 C16_3 119.6(13) . . ?
C25_3 C24_3 C23_3 133.7(14) . . ?
C16_3 C24_3 C23_3 106.6(10) . . ?
C24_3 C25_3 C13_3 118.3(14) . . ?
C24_3 C25_3 H25_3 120.9 . . ?
C13_3 C25_3 H25_3 120.9 . . ?
C27_3 C26_3 C21_3 177(2) . . ?
C26_3 C27_3 C28_3 173(2) . . ?
C37_3 C28_3 C29_3 119.2(11) . . ?
C37_3 C28_3 C27_3 122.0(15) . . ?
C29_3 C28_3 C27_3 118.8(14) . . ?
C30_3 C29_3 C28_3 121.5(13) . . ?
C30_3 C29_3 C34_3 119.5(13) . . ?
C28_3 C29_3 C34_3 119.0(11) . . ?
N31_3 C30_3 C29_3 122.3(15) . . ?
C30_3 N31_3 C32_3 117.6(15) . . ?
C30_3 N31_3 Pd01_11 120.0(12) . . ?
C32_3 N31_3 Pd01_11 122.1(13) . . ?
N31_3 C32_3 C33_3 124.9(15) . . ?
N31_3 C32_3 H32_3 117.5 . . ?
C33_3 C32_3 H32_3 117.5 . . ?
C32_3 C33_3 C34_3 118.9(15) . . ?
C32_3 C33_3 H33_3 120.5 . . ?
C34_3 C33_3 H33_3 120.5 . . ?
C33_3 C34_3 C29_3 116.5(12) . . ?
C33_3 C34_3 C35_3 123.9(14) . . ?
C29_3 C34_3 C35_3 119.5(13) . . ?
C36_3 C35_3 C34_3 119.3(15) . . ?
C36_3 C35_3 H35_3 120.3 . . ?
C34_3 C35_3 H35_3 120.3 . . ?
C35_3 C36_3 C37_3 121.6(15) . . ?
C35_3 C36_3 H36_3 119.2 . . ?
C37_3 C36_3 H36_3 119.2 . . ?
C28_3 C37_3 C36_3 121.4(14) . . ?
C28_3 C37_3 H37_3 119.3 . . ?
C36_3 C37_3 H37_3 119.3 . . ?
N17_3 C17A_3 C17B_3 110.5(19) . . ?
N17_3 C17A_3 H17A_3 109.5 . . ?
C17B_3 C17A_3 H17A_3 109.5 . . ?
N17_3 C17A_3 H17B_3 109.5 . . ?
C17B_3 C17A_3 H17B_3 109.5 . . ?
H17A_3 C17A_3 H17B_3 108.1 . . ?
C17A_3 C17B_3 C17C_3 103(2) . . ?
C17A_3 C17B_3 H17C_3 111.3 . . ?
C17C_3 C17B_3 H17C_3 111.3 . . ?
C17A_3 C17B_3 H17D_3 111.3 . . ?
C17C_3 C17B_3 H17D_3 111.3 . . ?
H17C_3 C17B_3 H17D_3 109.2 . . ?
C17D_3 C17C_3 C17B_3 106(2) . . ?
C17D_3 C17C_3 H17E_3 110.5 . . ?
C17B_3 C17C_3 H17E_3 110.5 . . ?
C17D_3 C17C_3 H17F_3 110.5 . . ?
C17B_3 C17C_3 H17F_3 110.5 . . ?
H17E_3 C17C_3 H17F_3 108.7 . . ?
C17E_3 C17D_3 C17C_3 111(3) . . ?
C17E_3 C17D_3 H17G_3 109.5 . . ?
C17C_3 C17D_3 H17G_3 109.5 . . ?
C17E_3 C17D_3 H17H_3 109.5 . . ?
C17C_3 C17D_3 H17H_3 109.5 . . ?
H17G_3 C17D_3 H17H_3 108.1 . . ?
C17D_3 C17E_3 C17F_3 110(3) . . ?
C17D_3 C17E_3 H17I_3 109.7 . . ?
C17F_3 C17E_3 H17I_3 109.7 . . ?
C17D_3 C17E_3 H17J_3 109.7 . . ?
C17F_3 C17E_3 H17J_3 109.7 . . ?
H17I_3 C17E_3 H17J_3 108.2 . . ?
C17E_3 C17F_3 H17K_3 109.5 . . ?
C17E_3 C17F_3 H17L_3 109.5 . . ?
H17K_3 C17F_3 H17L_3 109.5 . . ?
C17E_3 C17F_3 H17M_3 109.5 . . ?
H17K_3 C17F_3 H17M_3 109.5 . . ?
H17L_3 C17F_3 H17M_3 109.5 . . ?
C10_4 C1_4 C2_4 119.2(11) . . ?
C10_4 C1_4 C11_4 122.4(15) . . ?
C2_4 C1_4 C11_4 118.1(14) . . ?
C3_4 C2_4 C7_4 118.6(12) . . ?
C3_4 C2_4 C1_4 121.9(13) . . ?
C7_4 C2_4 C1_4 119.4(11) . . ?
N4_4 C3_4 C2_4 122.5(15) . . ?
N4_4 C3_4 H3_4 118.7 . . ?
C2_4 C3_4 H3_4 118.7 . . ?
C3_4 N4_4 C5_4 117.9(15) . . ?
C3_4 N4_4 Pd02_11 119.8(11) . . ?
C5_4 N4_4 Pd02_11 122.4(13) . . ?
N4_4 C5_4 C6_4 125.2(16) . . ?
N4_4 C5_4 H5_4 117.4 . . ?
C6_4 C5_4 H5_4 117.4 . . ?
C5_4 C6_4 C7_4 119.1(15) . . ?
C5_4 C6_4 H6_4 120.5 . . ?
C7_4 C6_4 H6_4 120.5 . . ?
C6_4 C7_4 C2_4 116.5(12) . . ?
C6_4 C7_4 C8_4 124.9(14) . . ?
C2_4 C7_4 C8_4 118.5(13) . . ?
C9_4 C8_4 C7_4 120.5(15) . . ?
C9_4 C8_4 H8_4 119.8 . . ?
C7_4 C8_4 H8_4 119.8 . . ?
C8_4 C9_4 C10_4 121.3(15) . . ?
C8_4 C9_4 H9_4 119.4 . . ?
C10_4 C9_4 H9_4 119.4 . . ?
C9_4 C10_4 C1_4 121.0(14) . . ?
C9_4 C10_4 H10_4 119.5 . . ?
C1_4 C10_4 H10_4 119.5 . . ?
C12_4 C11_4 C1_4 174(2) . . ?
C11_4 C12_4 C13_4 178(2) . . ?
C14_4 C13_4 C25_4 120.8(13) . . ?
C14_4 C13_4 C12_4 119.7(15) . . ?
C25_4 C13_4 C12_4 119.5(15) . . ?
C15_4 C14_4 C13_4 122.3(17) . . ?
C15_4 C14_4 H14_4 118.8 . . ?
C13_4 C14_4 H14_4 118.8 . . ?
C14_4 C15_4 C16_4 117.0(16) . . ?
C14_4 C15_4 H15_4 121.5 . . ?
C16_4 C15_4 H15_4 121.5 . . ?
N17_4 C16_4 C15_4 129.1(13) . . ?
N17_4 C16_4 C24_4 109.3(10) . . ?
C15_4 C16_4 C24_4 121.6(12) . . ?
C18_4 N17_4 C16_4 109.0(10) . . ?
C18_4 N17_4 C17A_4 124.8(15) . . ?
C16_4 N17_4 C17A_4 125.9(15) . . ?
N17_4 C18_4 C19_4 130.6(13) . . ?
N17_4 C18_4 C23_4 108.8(10) . . ?
C19_4 C18_4 C23_4 120.6(12) . . ?
C20_4 C19_4 C18_4 119.1(16) . . ?
C20_4 C19_4 H19_4 120.5 . . ?
C18_4 C19_4 H19_4 120.5 . . ?
C19_4 C20_4 C21_4 120.5(17) . . ?
C19_4 C20_4 H20_4 119.8 . . ?
C21_4 C20_4 H20_4 119.8 . . ?
C20_4 C21_4 C22_4 121.2(13) . . ?
C20_4 C21_4 C26_4 119.8(15) . . ?
C22_4 C21_4 C26_4 118.8(15) . . ?
C23_4 C22_4 C21_4 118.4(14) . . ?
C23_4 C22_4 H22_4 120.8 . . ?
C21_4 C22_4 H22_4 120.8 . . ?
C22_4 C23_4 C18_4 120.2(13) . . ?
C22_4 C23_4 C24_4 133.0(14) . . ?
C18_4 C23_4 C24_4 106.8(10) . . ?
C25_4 C24_4 C16_4 120.4(13) . . ?
C25_4 C24_4 C23_4 133.4(14) . . ?
C16_4 C24_4 C23_4 106.2(10) . . ?
C24_4 C25_4 C13_4 117.8(14) . . ?
C24_4 C25_4 H25_4 121.1 . . ?
C13_4 C25_4 H25_4 121.1 . . ?
C27_4 C26_4 C21_4 176(2) . . ?
C26_4 C27_4 C28_4 171(2) . . ?
C37_4 C28_4 C29_4 118.6(11) . . ?
C37_4 C28_4 C27_4 123.9(15) . . ?
C29_4 C28_4 C27_4 117.3(13) . . ?
C30_4 C29_4 C34_4 116.9(12) . . ?
C30_4 C29_4 C28_4 122.9(13) . . ?
C34_4 C29_4 C28_4 120.2(11) . . ?
N31_4 C30_4 C29_4 124.1(15) . . ?
N31_4 C30_4 H30_4 117.9 . . ?
C29_4 C30_4 H30_4 117.9 . . ?
C30_4 N31_4 C32_4 117.4(14) . . ?
C30_4 N31_4 Pd01_11 119.9(11) . . ?
C32_4 N31_4 Pd01_11 122.6(12) . . ?
N31_4 C32_4 C33_4 123.9(15) . . ?
N31_4 C32_4 H32_4 118.1 . . ?
C33_4 C32_4 H32_4 118.1 . . ?
C32_4 C33_4 C34_4 119.6(14) . . ?
C32_4 C33_4 H33_4 120.2 . . ?
C34_4 C33_4 H33_4 120.2 . . ?
C33_4 C34_4 C35_4 123.1(14) . . ?
C33_4 C34_4 C29_4 117.7(12) . . ?
C35_4 C34_4 C29_4 119.2(12) . . ?
C36_4 C35_4 C34_4 118.4(15) . . ?
C36_4 C35_4 H35_4 120.8 . . ?
C34_4 C35_4 H35_4 120.8 . . ?
C35_4 C36_4 C37_4 123.9(15) . . ?
C35_4 C36_4 H36_4 118.0 . . ?
C37_4 C36_4 H36_4 118.0 . . ?
C28_4 C37_4 C36_4 119.8(14) . . ?
C28_4 C37_4 H37_4 120.1 . . ?
C36_4 C37_4 H37_4 120.1 . . ?
N17_4 C17A_4 C17B_4 113(2) . . ?
N17_4 C17A_4 H17A_4 109.0 . . ?
C17B_4 C17A_4 H17A_4 109.0 . . ?
N17_4 C17A_4 H17B_4 109.0 . . ?
C17B_4 C17A_4 H17B_4 109.0 . . ?
H17A_4 C17A_4 H17B_4 107.8 . . ?
C17C_4 C17B_4 C17A_4 107(3) . . ?
C17C_4 C17B_4 H17C_4 110.3 . . ?
C17A_4 C17B_4 H17C_4 110.3 . . ?
C17C_4 C17B_4 H17D_4 110.3 . . ?
C17A_4 C17B_4 H17D_4 110.3 . . ?
H17C_4 C17B_4 H17D_4 108.6 . . ?
C17D_4 C17C_4 C17B_4 117(3) . . ?
C17D_4 C17C_4 H17E_4 108.1 . . ?
C17B_4 C17C_4 H17E_4 108.1 . . ?
C17D_4 C17C_4 H17F_4 108.1 . . ?
C17B_4 C17C_4 H17F_4 108.1 . . ?
H17E_4 C17C_4 H17F_4 107.3 . . ?
C17C_4 C17D_4 C17E_4 112(3) . . ?
C17C_4 C17D_4 H17G_4 109.2 . . ?
C17E_4 C17D_4 H17G_4 109.2 . . ?
C17C_4 C17D_4 H17H_4 109.2 . . ?
C17E_4 C17D_4 H17H_4 109.2 . . ?
H17G_4 C17D_4 H17H_4 107.9 . . ?
C17F_4 C17E_4 C17D_4 116(4) . . ?
C17F_4 C17E_4 H17I_4 108.4 . . ?
C17D_4 C17E_4 H17I_4 108.4 . . ?
C17F_4 C17E_4 H17J_4 108.4 . . ?
C17D_4 C17E_4 H17J_4 108.4 . . ?
H17I_4 C17E_4 H17J_4 107.5 . . ?
C17E_4 C17F_4 H17K_4 109.5 . . ?
C17E_4 C17F_4 H17L_4 109.5 . . ?
H17K_4 C17F_4 H17L_4 109.5 . . ?
C17E_4 C17F_4 H17M_4 109.5 . . ?
H17K_4 C17F_4 H17M_4 109.5 . . ?
H17L_4 C17F_4 H17M_4 109.5 . . ?
O5_5 Cl1_5 O8_5 109.5(2) . . ?
O5_5 Cl1_5 O6_5 109.5(2) . . ?
O8_5 Cl1_5 O6_5 109.4(2) . . ?
O5_5 Cl1_5 O7_5 109.5(2) . . ?
O8_5 Cl1_5 O7_5 109.4(2) . . ?
O6_5 Cl1_5 O7_5 109.4(2) . . ?
O3_5 Cl1_5 O4_5 109.8(4) . . ?
O3_5 Cl1_5 O1_5 109.6(4) . . ?
O4_5 Cl1_5 O1_5 109.5(4) . . ?
O3_5 Cl1_5 O2_5 109.4(4) . . ?
O4_5 Cl1_5 O2_5 109.2(4) . . ?
O1_5 Cl1_5 O2_5 109.3(4) . . ?
O5_6 Cl1_6 O7_6 109.6(2) . . ?
O5_6 Cl1_6 O8_6 109.6(2) . . ?
O7_6 Cl1_6 O8_6 109.5(2) . . ?
O5_6 Cl1_6 O6_6 109.5(2) . . ?
O7_6 Cl1_6 O6_6 109.4(2) . . ?
O8_6 Cl1_6 O6_6 109.4(2) . . ?
O3_6 Cl1_6 O1_6 109.6(4) . . ?
O3_6 Cl1_6 O4_6 109.5(4) . . ?
O1_6 Cl1_6 O4_6 109.5(4) . . ?
O3_6 Cl1_6 O2_6 109.4(4) . . ?
O1_6 Cl1_6 O2_6 109.4(4) . . ?
O4_6 Cl1_6 O2_6 109.4(4) . . ?
O1_7 Cl1_7 O2_7 109.7(4) . . ?
O1_7 Cl1_7 O3_7 109.6(4) . . ?
O2_7 Cl1_7 O3_7 109.5(4) . . ?
O1_7 Cl1_7 O4_7 109.4(4) . . ?
O2_7 Cl1_7 O4_7 109.2(4) . . ?
O3_7 Cl1_7 O4_7 109.4(4) . . ?
O2_8 N1_8 O1_8 119(4) . . ?
O2_8 N1_8 O3_8 121(4) . . ?
O1_8 N1_8 O3_8 119(4) . . ?
O2_9 N1_9 O3_9 121(4) . . ?
O2_9 N1_9 O1_9 121(4) . . ?
O3_9 N1_9 O1_9 118(4) . . ?
N1_10 C1_10 C2_10 176(6) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.095



_exptl_crystal_recrystallization_method 
'Diffusion of diisopropyl ether into saturated solution of compound in Acetonitrile.'
_chemical_properties_physical    Air-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_wb90_sq
_database_code_depnum_ccdc_archive 'CCDC 1851102'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund
Germany
;
_audit_update_record             
;
2018-06-22 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H138 F24 N12 O P4 Pd2'
_chemical_formula_weight         3109.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0010 '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 0.0034 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.8919 0.6722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0686 0.0597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0103 0.0063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0062 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.804(4)
_cell_length_b                   25.207(5)
_cell_length_c                   28.839(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.68(3)
_cell_angle_gamma                90
_cell_volume                     15708(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    183794
_cell_measurement_theta_min      0.854
_cell_measurement_theta_max      19.964

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             6376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.5636
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
'Pilatus 6M fast, High Precision 1-Axis Goniostat with sample changing robot'
_diffrn_measurement_method       '360° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            183794
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.854
_diffrn_reflns_theta_max         19.964
_diffrn_reflns_theta_full        19.765
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             28181
_reflns_number_gt                23444
_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.
 
 Techniques commonly applied for macromolecular structures were employed 
 to generate a molecular model and increase robustness of the refinement.
 Stereochemical restraints for all organic ligands, solvents and counter
 ions of the structure were generated by the GRADE program using the GRADE
 Web Server (http://grade.globalphasing.org) and applied in the refinement.
 A GRADE dictionary for SHELXL contains target values and standard deviations
 for 1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for
 Planar groups (FLAT). The refinement of ADP's for non-hydrogen atoms was
 enabled by using the new rigid bond restraint (RIGU) in the SHELXL 2014
 program in combination with SIMU restraints.
 This structue was treated with SQUEEZE protcol inside PLATON
 because the crystal lattice contains large voids filled with
 scattered electron density.
;

_computing_data_collection       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT(Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_ligand_restraints     
'Grade Web Server, http.//grade.globalphasing.org'
_computing_molecular_model       'DSR (Kratzert, 2015)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_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)+(0.1450P)²+63.4152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28181
_refine_ls_number_parameters     2010
_refine_ls_number_restraints     4415
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2823
_refine_ls_wR_factor_gt          0.2719
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1_12 Pd 0.65327(2) 0.43885(2) 0.36492(2) 0.04593(15) Uani 1 1 d . U . . .
Pd2_12 Pd 0.47379(2) 0.64771(2) 0.14711(2) 0.04875(15) Uani 1 1 d . U . . .
C1_1 C 0.3371(2) 0.6739(2) 0.28794(18) 0.0601(14) Uani 1 1 d D U . . .
C2_1 C 0.3378(2) 0.6551(2) 0.24097(17) 0.0556(14) Uani 1 1 d D U . . .
C3_1 C 0.3923(3) 0.6499(2) 0.22043(17) 0.0515(13) Uani 1 1 d D U . . .
H3_1 H 0.4306 0.6544 0.2400 0.062 Uiso 1 1 calc R U . . .
N4_1 N 0.3939(2) 0.6392(2) 0.17586(16) 0.0545(12) Uani 1 1 d D U . . .
C5_1 C 0.3395(3) 0.6295(3) 0.1488(2) 0.0663(17) Uani 1 1 d D U . . .
H5_1 H 0.3400 0.6222 0.1165 0.080 Uiso 1 1 calc R U . . .
C6_1 C 0.2842(3) 0.6298(3) 0.1657(2) 0.0703(18) Uani 1 1 d D U . . .
H6_1 H 0.2475 0.6204 0.1457 0.084 Uiso 1 1 calc R U . . .
C7_1 C 0.2809(3) 0.6440(3) 0.2126(2) 0.0677(17) Uani 1 1 d D U . . .
C8_1 C 0.2251(3) 0.6493(3) 0.2322(3) 0.082(2) Uani 1 1 d D U . . .
H8_1 H 0.1867 0.6407 0.2142 0.098 Uiso 1 1 calc R U . . .
C9_1 C 0.2264(3) 0.6667(4) 0.2770(3) 0.086(2) Uani 1 1 d D U . . .
H9_1 H 0.1885 0.6706 0.2896 0.103 Uiso 1 1 calc R U . . .
C10_1 C 0.2814(3) 0.6790(3) 0.3049(2) 0.0749(19) Uani 1 1 d D U . . .
H10_1 H 0.2806 0.6909 0.3361 0.090 Uiso 1 1 calc R U . . .
C11_1 C 0.3940(3) 0.6897(2) 0.31493(19) 0.0570(14) Uani 1 1 d D U . . .
C12_1 C 0.4413(3) 0.7043(2) 0.33730(19) 0.0588(14) Uani 1 1 d D U . . .
C13_1 C 0.4993(3) 0.7198(2) 0.36278(18) 0.0612(15) Uani 1 1 d D U . . .
C14_1 C 0.5007(3) 0.7556(3) 0.4003(2) 0.0681(17) Uani 1 1 d D U . . .
H14_1 H 0.4630 0.7692 0.4085 0.082 Uiso 1 1 calc R U . . .
C15_1 C 0.5562(3) 0.7714(3) 0.4254(2) 0.0749(18) Uani 1 1 d D U . . .
H15_1 H 0.5569 0.7960 0.4505 0.090 Uiso 1 1 calc R U . . .
C16_1 C 0.6107(3) 0.7505(2) 0.41336(18) 0.0691(16) Uani 1 1 d D U . . .
N17_1 N 0.6709(2) 0.7580(2) 0.43349(16) 0.0716(14) Uani 1 1 d D U . . .
C18_1 C 0.7094(3) 0.7270(2) 0.41032(17) 0.0660(15) Uani 1 1 d D U . . .
C19_1 C 0.7732(3) 0.7195(3) 0.4194(2) 0.0737(17) Uani 1 1 d D U . . .
H19_1 H 0.7976 0.7384 0.4438 0.088 Uiso 1 1 calc R U . . .
C20_1 C 0.8000(3) 0.6836(3) 0.3919(2) 0.0709(17) Uani 1 1 d D U . . .
H20_1 H 0.8435 0.6783 0.3972 0.085 Uiso 1 1 calc R U . . .
C21_1 C 0.7644(3) 0.6551(2) 0.35644(18) 0.0639(15) Uani 1 1 d D U . . .
C22_1 C 0.7009(3) 0.6628(2) 0.34710(18) 0.0613(15) Uani 1 1 d D U . . .
H22_1 H 0.6769 0.6439 0.3225 0.074 Uiso 1 1 calc R U . . .
C23_1 C 0.6733(3) 0.6985(2) 0.37428(17) 0.0631(14) Uani 1 1 d D U . . .
C24_1 C 0.6099(3) 0.7135(2) 0.37621(17) 0.0608(14) Uani 1 1 d D U . . .
C25_1 C 0.5539(3) 0.6984(2) 0.35054(18) 0.0581(14) Uani 1 1 d D U . . .
H25_1 H 0.5530 0.6741 0.3253 0.070 Uiso 1 1 calc R U . . .
C26_1 C 0.7923(3) 0.6158(2) 0.33030(19) 0.0644(15) Uani 1 1 d D U . . .
C27_1 C 0.8149(3) 0.5815(3) 0.3092(2) 0.0703(17) Uani 1 1 d D U . . .
C28_1 C 0.8393(3) 0.5339(2) 0.29158(19) 0.0743(17) Uani 1 1 d D U . . .
C29_1 C 0.8122(2) 0.4846(2) 0.30219(18) 0.0686(16) Uani 1 1 d D U . . .
C30_1 C 0.7573(2) 0.4819(3) 0.32302(18) 0.0576(14) Uani 1 1 d D U . . .
H30_1 H 0.7363 0.5142 0.3277 0.069 Uiso 1 1 calc R U . . .
N31_1 N 0.7333(2) 0.4372(2) 0.33637(16) 0.0569(12) Uani 1 1 d D U . . .
C32_1 C 0.7632(3) 0.3914(3) 0.3297(2) 0.0678(17) Uani 1 1 d D U . . .
H32_1 H 0.7479 0.3594 0.3413 0.081 Uiso 1 1 calc R U . . .
C33_1 C 0.8142(3) 0.3887(3) 0.3070(2) 0.081(2) Uani 1 1 d D U . . .
H33_1 H 0.8320 0.3554 0.3013 0.097 Uiso 1 1 calc R U . . .
C34_1 C 0.8403(3) 0.4361(3) 0.2922(2) 0.0801(19) Uani 1 1 d D U . . .
C35_1 C 0.8929(3) 0.4378(4) 0.2681(3) 0.101(3) Uani 1 1 d D U . . .
H35_1 H 0.9121 0.4058 0.2602 0.121 Uiso 1 1 calc R U . . .
C36_1 C 0.9158(4) 0.4856(4) 0.2565(3) 0.107(3) Uani 1 1 d D U . . .
H36_1 H 0.9505 0.4861 0.2397 0.128 Uiso 1 1 calc R U . . .
C37_1 C 0.8906(3) 0.5333(4) 0.2681(2) 0.095(2) Uani 1 1 d D U . . .
H37_1 H 0.9085 0.5657 0.2600 0.114 Uiso 1 1 calc R U . . .
C17A_1 C 0.6915(4) 0.7905(3) 0.4747(2) 0.0758(18) Uani 1 1 d D U . . .
H17A_1 H 0.7297 0.7749 0.4918 0.091 Uiso 1 1 calc R U . . .
H17B_1 H 0.6593 0.7898 0.4959 0.091 Uiso 1 1 calc R U . . .
C17B_1 C 0.7041(4) 0.8475(3) 0.4625(2) 0.0738(18) Uani 1 1 d D U . . .
H17C_1 H 0.6661 0.8634 0.4453 0.089 Uiso 1 1 calc R U . . .
H17D_1 H 0.7369 0.8486 0.4419 0.089 Uiso 1 1 calc R U . . .
C17C_1 C 0.7245(4) 0.8798(3) 0.5069(2) 0.0747(18) Uani 1 1 d D U . . .
H17E_1 H 0.6912 0.8787 0.5272 0.090 Uiso 1 1 calc R U . . .
H17F_1 H 0.7617 0.8631 0.5244 0.090 Uiso 1 1 calc R U . . .
C17D_1 C 0.7389(4) 0.9373(3) 0.4970(3) 0.082(2) Uani 1 1 d D U . . .
H17G_1 H 0.7007 0.9549 0.4821 0.099 Uiso 1 1 calc R U . . .
H17H_1 H 0.7696 0.9384 0.4746 0.099 Uiso 1 1 calc R U . . .
C17E_1 C 0.7643(5) 0.9677(4) 0.5409(3) 0.095(2) Uani 1 1 d D U . . .
H17I_1 H 0.7992 0.9474 0.5579 0.114 Uiso 1 1 calc R U . . .
H17J_1 H 0.7809 1.0021 0.5316 0.114 Uiso 1 1 calc R U . . .
C17F_1 C 0.7203(6) 0.9776(5) 0.5720(4) 0.122(3) Uani 1 1 d D U . . .
H17K_1 H 0.7401 0.9973 0.5993 0.146 Uiso 1 1 calc R U . . .
H17L_1 H 0.6860 0.9986 0.5559 0.146 Uiso 1 1 calc R U . . .
H17M_1 H 0.7044 0.9438 0.5822 0.146 Uiso 1 1 calc R U . . .
C1_2 C 0.4051(2) 0.4216(2) 0.35461(15) 0.0525(13) Uani 1 1 d D U . . .
C2_2 C 0.4616(2) 0.4348(2) 0.38329(15) 0.0462(12) Uani 1 1 d D U . . .
C3_2 C 0.5190(2) 0.4336(2) 0.36636(16) 0.0446(11) Uani 1 1 d D U . . .
H3_2 H 0.5194 0.4277 0.3339 0.054 Uiso 1 1 calc R U . . .
N4_2 N 0.5726(2) 0.44032(17) 0.39291(13) 0.0441(10) Uani 1 1 d D U . . .
C5_2 C 0.5719(3) 0.4468(2) 0.44013(16) 0.0471(12) Uani 1 1 d D U . . .
H5_2 H 0.6102 0.4472 0.4602 0.057 Uiso 1 1 calc R U . . .
C6_2 C 0.5190(2) 0.4527(2) 0.45929(16) 0.0485(12) Uani 1 1 d D U . . .
H6_2 H 0.5208 0.4597 0.4918 0.058 Uiso 1 1 calc R U . . .
C7_2 C 0.4609(2) 0.4485(2) 0.43108(16) 0.0493(12) Uani 1 1 d D U . . .
C8_2 C 0.4034(3) 0.4549(2) 0.44780(19) 0.0567(14) Uani 1 1 d D U . . .
H8_2 H 0.4020 0.4656 0.4792 0.068 Uiso 1 1 calc R U . . .
C9_2 C 0.3499(3) 0.4458(3) 0.41856(19) 0.0610(15) Uani 1 1 d D U . . .
H9_2 H 0.3114 0.4518 0.4297 0.073 Uiso 1 1 calc R U . . .
C10_2 C 0.3502(3) 0.4280(2) 0.3724(2) 0.0607(15) Uani 1 1 d D U . . .
H10_2 H 0.3122 0.4203 0.3534 0.073 Uiso 1 1 calc R U . . .
C11_2 C 0.4094(3) 0.3990(2) 0.30958(16) 0.0543(14) Uani 1 1 d D U . . .
C12_2 C 0.4221(3) 0.3775(2) 0.27487(17) 0.0560(14) Uani 1 1 d D U . . .
C13_2 C 0.4412(3) 0.3533(2) 0.23398(16) 0.0535(13) Uani 1 1 d D U . . .
C14_2 C 0.4266(3) 0.3007(2) 0.2220(2) 0.0659(17) Uani 1 1 d D U . . .
H14_2 H 0.4019 0.2808 0.2405 0.079 Uiso 1 1 calc R U . . .
C15_2 C 0.4475(3) 0.2767(3) 0.1837(2) 0.0691(17) Uani 1 1 d D U . . .
H15_2 H 0.4378 0.2408 0.1760 0.083 Uiso 1 1 calc R U . . .
C16_2 C 0.4830(3) 0.3068(2) 0.15689(17) 0.0627(15) Uani 1 1 d D U . . .
N17_2 N 0.5097(3) 0.29278(18) 0.11759(15) 0.0664(14) Uani 1 1 d D U . . .
C18_2 C 0.5414(3) 0.3360(2) 0.10363(16) 0.0595(14) Uani 1 1 d D U . . .
C19_2 C 0.5775(3) 0.3404(2) 0.06769(19) 0.0670(17) Uani 1 1 d D U . . .
H19_2 H 0.5824 0.3112 0.0477 0.080 Uiso 1 1 calc R U . . .
C20_2 C 0.6060(3) 0.3881(2) 0.06186(18) 0.0649(16) Uani 1 1 d D U . . .
H20_2 H 0.6306 0.3919 0.0372 0.078 Uiso 1 1 calc R U . . .
C21_2 C 0.5996(3) 0.4314(2) 0.09153(16) 0.0568(14) Uani 1 1 d D U . . .
C22_2 C 0.5645(3) 0.4265(2) 0.12844(16) 0.0542(13) Uani 1 1 d D U . . .
H22_2 H 0.5607 0.4554 0.1490 0.065 Uiso 1 1 calc R U . . .
C23_2 C 0.5353(3) 0.37861(19) 0.13455(16) 0.0531(13) Uani 1 1 d D U . . .
C24_2 C 0.4980(3) 0.3597(2) 0.16862(16) 0.0526(13) Uani 1 1 d D U . . .
C25_2 C 0.4777(3) 0.3827(2) 0.20750(16) 0.0537(13) Uani 1 1 d D U . . .
H25_2 H 0.4885 0.4183 0.2159 0.064 Uiso 1 1 calc R U . . .
C26_2 C 0.6288(3) 0.4809(2) 0.08459(18) 0.0587(14) Uani 1 1 d D U . . .
C27_2 C 0.6516(3) 0.5236(2) 0.08092(18) 0.0567(14) Uani 1 1 d D U . . .
C28_2 C 0.6753(2) 0.57576(19) 0.07419(17) 0.0537(13) Uani 1 1 d D U . . .
C29_2 C 0.6413(2) 0.6210(2) 0.08671(16) 0.0502(12) Uani 1 1 d D U . . .
C30_2 C 0.5885(2) 0.6167(2) 0.10956(17) 0.0499(12) Uani 1 1 d D U . . .
H30_2 H 0.5772 0.5825 0.1195 0.060 Uiso 1 1 calc R U . . .
N31_2 N 0.5536(2) 0.65749(19) 0.11805(15) 0.0515(11) Uani 1 1 d D U . . .
C32_2 C 0.5705(3) 0.7067(2) 0.1053(2) 0.0615(15) Uani 1 1 d D U . . .
H32_2 H 0.5450 0.7360 0.1105 0.074 Uiso 1 1 calc R U . . .
C33_2 C 0.6224(3) 0.7154(2) 0.0852(2) 0.0616(15) Uani 1 1 d D U . . .
H33_2 H 0.6334 0.7506 0.0779 0.074 Uiso 1 1 calc R U . . .
C34_2 C 0.6604(2) 0.6725(2) 0.07515(18) 0.0550(13) Uani 1 1 d D U . . .
C35_2 C 0.7148(3) 0.6777(3) 0.0529(2) 0.0637(15) Uani 1 1 d D U . . .
H35_2 H 0.7291 0.7120 0.0460 0.076 Uiso 1 1 calc R U . . .
C36_2 C 0.7461(3) 0.6341(3) 0.0416(2) 0.0652(16) Uani 1 1 d D U . . .
H36_2 H 0.7817 0.6382 0.0262 0.078 Uiso 1 1 calc R U . . .
C37_2 C 0.7268(3) 0.5832(3) 0.05222(19) 0.0611(15) Uani 1 1 d D U . . .
H37_2 H 0.7497 0.5533 0.0442 0.073 Uiso 1 1 calc R U . . .
C17A_2 C 0.5094(4) 0.2400(3) 0.0965(3) 0.084(2) Uani 1 1 d D U . . .
H17A_2 H 0.4979 0.2134 0.1191 0.101 Uiso 1 1 calc R U . . .
H17B_2 H 0.5516 0.2315 0.0897 0.101 Uiso 1 1 calc R U . . .
C17B_2 C 0.4646(5) 0.2366(5) 0.0519(4) 0.125(3) Uani 1 1 d D U . . .
H17C_2 H 0.4610 0.1993 0.0412 0.150 Uiso 1 1 calc R U . . .
H17D_2 H 0.4803 0.2579 0.0272 0.150 Uiso 1 1 calc R U . . .
C17C_2 C 0.3987(7) 0.2579(7) 0.0601(6) 0.171(4) Uani 1 1 d D U . . .
H17E_2 H 0.4040 0.2894 0.0808 0.205 Uiso 1 1 calc R U . . .
H17F_2 H 0.3756 0.2690 0.0298 0.205 Uiso 1 1 calc R U . . .
C17D_2 C 0.3627(8) 0.2173(8) 0.0816(7) 0.198(5) Uani 1 1 d D U . . .
H17G_2 H 0.3895 0.2021 0.1088 0.237 Uiso 1 1 calc R U . . .
H17H_2 H 0.3527 0.1884 0.0587 0.237 Uiso 1 1 calc R U . . .
C17E_2 C 0.3028(9) 0.2354(9) 0.0981(7) 0.202(5) Uani 1 1 d D U . . .
H17I_2 H 0.2793 0.2020 0.0998 0.243 Uiso 1 1 calc R U . . .
H17J_2 H 0.3158 0.2459 0.1311 0.243 Uiso 1 1 calc R U . . .
C17F_2 C 0.2550(9) 0.2742(9) 0.0818(8) 0.224(7) Uani 1 1 d D U . . .
H17K_2 H 0.2231 0.2739 0.1026 0.269 Uiso 1 1 calc R U . . .
H17L_2 H 0.2736 0.3096 0.0818 0.269 Uiso 1 1 calc R U . . .
H17M_2 H 0.2364 0.2650 0.0500 0.269 Uiso 1 1 calc R U . . .
C1_3 C 0.6514(2) 0.32035(19) 0.20992(16) 0.0495(12) Uani 1 1 d D U . . .
C2_3 C 0.6262(2) 0.32634(18) 0.25288(15) 0.0440(11) Uani 1 1 d D U . . .
C3_3 C 0.6361(3) 0.3724(2) 0.28037(15) 0.0447(12) Uani 1 1 d D U . . .
H3_3 H 0.6539 0.4024 0.2674 0.054 Uiso 1 1 calc R U . . .
N4_3 N 0.6218(2) 0.37599(17) 0.32346(14) 0.0464(10) Uani 1 1 d D U . . .
C5_3 C 0.5927(3) 0.3345(2) 0.34093(17) 0.0486(12) Uani 1 1 d D U . . .
H5_3 H 0.5836 0.3366 0.3722 0.058 Uiso 1 1 calc R U . . .
C6_3 C 0.5758(3) 0.2898(2) 0.31569(18) 0.0531(13) Uani 1 1 d D U . . .
H6_3 H 0.5524 0.2629 0.3283 0.064 Uiso 1 1 calc R U . . .
C7_3 C 0.5936(2) 0.2838(2) 0.27040(16) 0.0475(12) Uani 1 1 d D U . . .
C8_3 C 0.5846(3) 0.2363(2) 0.2439(2) 0.0594(15) Uani 1 1 d D U . . .
H8_3 H 0.5608 0.2081 0.2541 0.071 Uiso 1 1 calc R U . . .
C9_3 C 0.6104(3) 0.2315(2) 0.2037(2) 0.0642(16) Uani 1 1 d D U . . .
H9_3 H 0.6055 0.1991 0.1868 0.077 Uiso 1 1 calc R U . . .
C10_3 C 0.6437(3) 0.2726(2) 0.18656(19) 0.0621(15) Uani 1 1 d D U . . .
H10_3 H 0.6613 0.2676 0.1585 0.075 Uiso 1 1 calc R U . . .
C11_3 C 0.6870(3) 0.3628(2) 0.19396(17) 0.0520(13) Uani 1 1 d D U . . .
C12_3 C 0.7165(3) 0.3995(2) 0.18335(18) 0.0526(13) Uani 1 1 d D U . . .
C13_3 C 0.7522(2) 0.44373(19) 0.17001(17) 0.0516(13) Uani 1 1 d D U . . .
C14_3 C 0.7998(3) 0.4349(3) 0.14272(18) 0.0589(15) Uani 1 1 d D U . . .
H14_3 H 0.8068 0.4000 0.1322 0.071 Uiso 1 1 calc R U . . .
C15_3 C 0.8365(3) 0.4757(2) 0.1308(2) 0.0636(15) Uani 1 1 d D U . . .
H15_3 H 0.8697 0.4693 0.1133 0.076 Uiso 1 1 calc R U . . .
C16_3 C 0.8234(2) 0.5269(2) 0.14537(18) 0.0592(14) Uani 1 1 d D U . . .
N17_3 N 0.8518(2) 0.5745(2) 0.13778(19) 0.0704(14) Uani 1 1 d D U . . .
C18_3 C 0.8213(2) 0.6150(2) 0.15767(19) 0.0604(14) Uani 1 1 d D U . . .
C19_3 C 0.8312(3) 0.6694(2) 0.1572(2) 0.0673(16) Uani 1 1 d D U . . .
H19_3 H 0.8631 0.6841 0.1417 0.081 Uiso 1 1 calc R U . . .
C20_3 C 0.7934(3) 0.7014(3) 0.1798(2) 0.0610(15) Uani 1 1 d D U . . .
H20_3 H 0.7992 0.7387 0.1795 0.073 Uiso 1 1 calc R U . . .
C21_3 C 0.7464(2) 0.6803(2) 0.20330(17) 0.0521(13) Uani 1 1 d D U . . .
C22_3 C 0.7361(2) 0.6257(2) 0.20328(17) 0.0497(12) Uani 1 1 d D U . . .
H22_3 H 0.7044 0.6111 0.2190 0.060 Uiso 1 1 calc R U . . .
C23_3 C 0.7732(2) 0.5932(2) 0.17989(16) 0.0510(12) Uani 1 1 d D U . . .
C24_3 C 0.7747(2) 0.5363(2) 0.17205(16) 0.0505(12) Uani 1 1 d D U . . .
C25_3 C 0.7391(3) 0.4946(2) 0.18481(17) 0.0505(12) Uani 1 1 d D U . . .
H25_3 H 0.7067 0.5005 0.2032 0.061 Uiso 1 1 calc R U . . .
C26_3 C 0.7084(3) 0.7142(2) 0.22734(18) 0.0513(13) Uani 1 1 d D U . . .
C27_3 C 0.6746(2) 0.7405(2) 0.24729(18) 0.0492(12) Uani 1 1 d D U . . .
C28_3 C 0.6265(2) 0.77003(19) 0.26499(18) 0.0505(12) Uani 1 1 d D U . . .
C29_3 C 0.5646(2) 0.76118(19) 0.24346(17) 0.0489(12) Uani 1 1 d D U . . .
C30_3 C 0.5498(2) 0.7204(2) 0.21070(17) 0.0462(12) Uani 1 1 d D U . . .
H30_3 H 0.5816 0.6964 0.2049 0.055 Uiso 1 1 calc R U . . .
N31_3 N 0.4937(2) 0.71372(19) 0.18754(16) 0.0506(11) Uani 1 1 d D U . . .
C32_3 C 0.4485(3) 0.7488(2) 0.1949(2) 0.0565(14) Uani 1 1 d D U . . .
H32_3 H 0.4097 0.7468 0.1757 0.068 Uiso 1 1 calc R U . . .
C33_3 C 0.4567(3) 0.7866(2) 0.2285(2) 0.0585(14) Uani 1 1 d D U . . .
H33_3 H 0.4230 0.8085 0.2341 0.070 Uiso 1 1 calc R U . . .
C34_3 C 0.5155(2) 0.7935(2) 0.25547(19) 0.0544(13) Uani 1 1 d D U . . .
C35_3 C 0.5288(3) 0.8308(2) 0.2921(2) 0.0609(15) Uani 1 1 d D U . . .
H35_3 H 0.4966 0.8520 0.3015 0.073 Uiso 1 1 calc R U . . .
C36_3 C 0.5877(3) 0.8364(2) 0.3136(2) 0.0646(16) Uani 1 1 d D U . . .
H36_3 H 0.5958 0.8607 0.3388 0.077 Uiso 1 1 calc R U . . .
C37_3 C 0.6368(3) 0.8075(2) 0.29999(19) 0.0558(14) Uani 1 1 d D U . . .
H37_3 H 0.6776 0.8137 0.3149 0.067 Uiso 1 1 calc R U . . .
C17A_3 C 0.9105(4) 0.5785(4) 0.1178(3) 0.091(2) Uani 1 1 d D U . . .
H17A_3 H 0.9312 0.6121 0.1286 0.109 Uiso 1 1 calc R U . . .
H17B_3 H 0.9378 0.5490 0.1303 0.109 Uiso 1 1 calc R U . . .
C17B_3 C 0.9043(4) 0.5768(5) 0.0669(3) 0.098(2) Uani 1 1 d D U . . .
H17C_3 H 0.8788 0.6073 0.0540 0.117 Uiso 1 1 calc R U . . .
H17D_3 H 0.8825 0.5439 0.0557 0.117 Uiso 1 1 calc R U . . .
C17C_3 C 0.9674(5) 0.5789(5) 0.0484(4) 0.110(3) Uani 1 1 d D U . . .
H17E_3 H 0.9907 0.6101 0.0620 0.132 Uiso 1 1 calc R U . . .
H17F_3 H 0.9914 0.5468 0.0590 0.132 Uiso 1 1 calc R U . . .
C17D_3 C 0.9617(6) 0.5821(5) -0.0046(4) 0.129(3) Uani 1 1 d D U . . .
H17G_3 H 0.9383 0.6143 -0.0157 0.154 Uiso 1 1 calc R U . . .
H17H_3 H 0.9390 0.5508 -0.0187 0.154 Uiso 1 1 calc R U . . .
C17E_3 C 1.0291(6) 0.5841(6) -0.0205(5) 0.144(4) Uani 1 1 d D U . . .
H17I_3 H 1.0505 0.6172 -0.0092 0.173 Uiso 1 1 calc R U . . .
H17J_3 H 1.0541 0.5536 -0.0072 0.173 Uiso 1 1 calc R U . . .
C17F_3 C 1.0214(8) 0.5821(7) -0.0735(5) 0.176(5) Uani 1 1 d D U . . .
H17K_3 H 1.0622 0.5833 -0.0842 0.211 Uiso 1 1 calc R U . . .
H17L_3 H 1.0002 0.5492 -0.0843 0.211 Uiso 1 1 calc R U . . .
H17M_3 H 0.9967 0.6125 -0.0863 0.211 Uiso 1 1 calc R U . . .
C1_4 C 0.6285(2) 0.6198(2) 0.46326(16) 0.0533(13) Uani 1 1 d D U . . .
C2_4 C 0.6701(2) 0.58108(19) 0.44940(15) 0.0523(13) Uani 1 1 d D U . . .
C3_4 C 0.6509(3) 0.5404(2) 0.41673(16) 0.0505(13) Uani 1 1 d D U . . .
H3_4 H 0.6099 0.5417 0.4008 0.061 Uiso 1 1 calc R U . . .
N4_4 N 0.6868(2) 0.5009(2) 0.40729(15) 0.0530(11) Uani 1 1 d D U . . .
C5_4 C 0.7462(3) 0.5003(3) 0.4288(2) 0.0634(16) Uani 1 1 d D U . . .
H5_4 H 0.7720 0.4713 0.4230 0.076 Uiso 1 1 calc R U . . .
C6_4 C 0.7702(3) 0.5391(3) 0.4581(2) 0.0682(17) Uani 1 1 d D U . . .
H6_4 H 0.8126 0.5380 0.4710 0.082 Uiso 1 1 calc R U . . .
C7_4 C 0.7328(3) 0.5812(2) 0.46980(17) 0.0587(14) Uani 1 1 d D U . . .
C8_4 C 0.7534(3) 0.6216(2) 0.50245(19) 0.0649(16) Uani 1 1 d D U . . .
H8_4 H 0.7957 0.6230 0.5157 0.078 Uiso 1 1 calc R U . . .
C9_4 C 0.7126(3) 0.6583(2) 0.51486(19) 0.0658(16) Uani 1 1 d D U . . .
H9_4 H 0.7269 0.6851 0.5369 0.079 Uiso 1 1 calc R U . . .
C10_4 C 0.6505(3) 0.6575(2) 0.49596(18) 0.0621(15) Uani 1 1 d D U . . .
H10_4 H 0.6230 0.6832 0.5057 0.074 Uiso 1 1 calc R U . . .
C11_4 C 0.5638(2) 0.6159(2) 0.44578(17) 0.0541(13) Uani 1 1 d D U . . .
C12_4 C 0.5102(2) 0.6089(2) 0.43217(17) 0.0526(13) Uani 1 1 d D U . . .
C13_4 C 0.4463(2) 0.5991(2) 0.41499(16) 0.0554(13) Uani 1 1 d D U . . .
C14_4 C 0.3995(3) 0.6138(3) 0.44118(19) 0.0657(16) Uani 1 1 d D U . . .
H14_4 H 0.4104 0.6313 0.4703 0.079 Uiso 1 1 calc R U . . .
C15_4 C 0.3383(3) 0.6036(3) 0.4260(2) 0.0716(18) Uani 1 1 d D U . . .
H15_4 H 0.3070 0.6133 0.4444 0.086 Uiso 1 1 calc R U . . .
C16_4 C 0.3235(3) 0.5786(2) 0.38292(18) 0.0657(16) Uani 1 1 d D U . . .
N17_4 N 0.2663(2) 0.5643(2) 0.35963(17) 0.0747(16) Uani 1 1 d D U . . .
C18_4 C 0.2747(3) 0.5407(3) 0.31748(18) 0.0687(17) Uani 1 1 d D U . . .
C19_4 C 0.2319(3) 0.5191(3) 0.2824(2) 0.079(2) Uani 1 1 d D U . . .
H19_4 H 0.1890 0.5192 0.2851 0.094 Uiso 1 1 calc R U . . .
C20_4 C 0.2533(3) 0.4974(3) 0.2437(2) 0.0721(19) Uani 1 1 d D U . . .
H20_4 H 0.2246 0.4825 0.2196 0.086 Uiso 1 1 calc R U . . .
C21_4 C 0.3166(3) 0.4970(2) 0.23898(16) 0.0566(14) Uani 1 1 d D U . . .
C22_4 C 0.3595(3) 0.5185(2) 0.27417(16) 0.0510(13) Uani 1 1 d D U . . .
H22_4 H 0.4024 0.5184 0.2713 0.061 Uiso 1 1 calc R U . . .
C23_4 C 0.3383(2) 0.5401(2) 0.31359(17) 0.0542(13) Uani 1 1 d D U . . .
C24_4 C 0.3699(2) 0.5641(2) 0.35580(17) 0.0531(13) Uani 1 1 d D U . . .
C25_4 C 0.4318(3) 0.5737(2) 0.37173(16) 0.0497(12) Uani 1 1 d D U . . .
H25_4 H 0.4634 0.5634 0.3538 0.060 Uiso 1 1 calc R U . . .
C26_4 C 0.3382(3) 0.4750(2) 0.19836(17) 0.0538(13) Uani 1 1 d D U . . .
C27_4 C 0.3584(3) 0.4593(2) 0.16483(16) 0.0532(13) Uani 1 1 d D U . . .
C28_4 C 0.3820(2) 0.4496(2) 0.12134(15) 0.0515(13) Uani 1 1 d D U . . .
C29_4 C 0.4136(2) 0.4919(2) 0.10194(15) 0.0497(12) Uani 1 1 d D U . . .
C30_4 C 0.4299(3) 0.5393(2) 0.12677(17) 0.0503(13) Uani 1 1 d D U . . .
H30_4 H 0.4241 0.5409 0.1588 0.060 Uiso 1 1 calc R U . . .
N31_4 N 0.4529(2) 0.5814(2) 0.10787(14) 0.0537(11) Uani 1 1 d D U . . .
C32_4 C 0.4608(3) 0.5795(2) 0.06162(17) 0.0584(15) Uani 1 1 d D U . . .
H32_4 H 0.4737 0.6106 0.0471 0.070 Uiso 1 1 calc R U . . .
C33_4 C 0.4507(3) 0.5346(2) 0.03580(17) 0.0587(15) Uani 1 1 d D U . . .
H33_4 H 0.4588 0.5343 0.0043 0.070 Uiso 1 1 calc R U . . .
C34_4 C 0.4281(3) 0.4882(2) 0.05536(16) 0.0552(13) Uani 1 1 d D U . . .
C35_4 C 0.4168(3) 0.4395(2) 0.03132(19) 0.0632(16) Uani 1 1 d D U . . .
H35_4 H 0.4277 0.4355 0.0007 0.076 Uiso 1 1 calc R U . . .
C36_4 C 0.3906(3) 0.3987(3) 0.05204(18) 0.0616(15) Uani 1 1 d D U . . .
H36_4 H 0.3848 0.3659 0.0359 0.074 Uiso 1 1 calc R U . . .
C37_4 C 0.3717(3) 0.4032(2) 0.09636(18) 0.0588(15) Uani 1 1 d D U . . .
H37_4 H 0.3517 0.3742 0.1092 0.071 Uiso 1 1 calc R U . . .
C17A_4 C 0.2073(4) 0.5750(4) 0.3760(3) 0.098(2) Uani 1 1 d D U . . .
H17A_4 H 0.1750 0.5804 0.3487 0.118 Uiso 1 1 calc R U . . .
H17B_4 H 0.2104 0.6080 0.3948 0.118 Uiso 1 1 calc R U . . .
C17B_4 C 0.1886(5) 0.5288(5) 0.4057(4) 0.130(3) Uani 1 1 d D U . . .
H17C_4 H 0.1804 0.4969 0.3858 0.156 Uiso 1 1 calc R U . . .
H17D_4 H 0.2229 0.5206 0.4306 0.156 Uiso 1 1 calc R U . . .
C17C_4 C 0.1306(6) 0.5429(8) 0.4277(5) 0.173(4) Uani 1 1 d D U . . .
H17E_4 H 0.1247 0.5149 0.4507 0.208 Uiso 1 1 calc R U . . .
H17F_4 H 0.1392 0.5763 0.4454 0.208 Uiso 1 1 calc R U . . .
C17D_4 C 0.0734(7) 0.5494(10) 0.3983(7) 0.210(5) Uani 1 1 d D U . . .
H17G_4 H 0.0650 0.5171 0.3789 0.252 Uiso 1 1 calc R U . . .
H17H_4 H 0.0770 0.5796 0.3769 0.252 Uiso 1 1 calc R U . . .
C17E_4 C 0.0163(8) 0.5597(10) 0.4265(7) 0.227(6) Uani 1 1 d D U . . .
H17I_4 H 0.0141 0.5296 0.4482 0.272 Uiso 1 1 calc R U . . .
H17J_4 H 0.0259 0.5918 0.4460 0.272 Uiso 1 1 calc R U . . .
C17F_4 C -0.0465(8) 0.5671(11) 0.4000(8) 0.245(8) Uani 1 1 d D U . . .
H17K_4 H -0.0765 0.5730 0.4219 0.294 Uiso 1 1 calc R U . . .
H17L_4 H -0.0463 0.5978 0.3792 0.294 Uiso 1 1 calc R U . . .
H17M_4 H -0.0581 0.5352 0.3814 0.294 Uiso 1 1 calc R U . . .
P1_5 P 0.5670(7) 0.5466(6) 0.2575(5) 0.046(3) Uani 0.484(10) 1 d D U P A 1
F2_5 F 0.5753(6) 0.5569(5) 0.3122(3) 0.069(3) Uani 0.484(10) 1 d D U P A 1
F3_5 F 0.5017(5) 0.5759(5) 0.2531(4) 0.086(3) Uani 0.484(10) 1 d D U P A 1
F4_5 F 0.5581(7) 0.5372(5) 0.2029(3) 0.074(3) Uani 0.484(10) 1 d D U P A 1
F5_5 F 0.6325(5) 0.5191(6) 0.2635(4) 0.087(3) Uani 0.484(10) 1 d D U P A 1
F6_5 F 0.5958(5) 0.6033(4) 0.2497(3) 0.072(3) Uani 0.484(10) 1 d D U P A 1
F7_5 F 0.5357(6) 0.4920(4) 0.2665(3) 0.084(3) Uani 0.484(10) 1 d D U P A 1
P1_6 P 0.5674(7) 0.5463(6) 0.2568(5) 0.044(2) Uani 0.516(10) 1 d D U P A 2
F2_6 F 0.5507(5) 0.5402(5) 0.3088(3) 0.070(3) Uani 0.516(10) 1 d D U P A 2
F3_6 F 0.5803(6) 0.4847(3) 0.2566(3) 0.078(3) Uani 0.516(10) 1 d D U P A 2
F4_6 F 0.5846(5) 0.5513(5) 0.2053(3) 0.071(3) Uani 0.516(10) 1 d D U P A 2
F5_6 F 0.5517(7) 0.6073(4) 0.2578(3) 0.088(3) Uani 0.516(10) 1 d D U P A 2
F6_6 F 0.6379(4) 0.5547(5) 0.2768(3) 0.078(3) Uani 0.516(10) 1 d D U P A 2
F7_6 F 0.4976(4) 0.5383(5) 0.2368(3) 0.077(3) Uani 0.516(10) 1 d D U P A 2
P1_7 P 0.38934(12) 0.74593(10) 0.04835(7) 0.0842(7) Uani 1 1 d D U . . .
F2_7 F 0.3763(4) 0.7181(3) 0.0924(2) 0.149(2) Uani 1 1 d D U . . .
F3_7 F 0.4368(3) 0.7795(3) 0.0825(2) 0.138(2) Uani 1 1 d D U . . .
F4_7 F 0.4039(4) 0.7758(3) 0.0027(2) 0.134(2) Uani 1 1 d D U . . .
F5_7 F 0.3461(3) 0.7099(3) 0.0139(2) 0.136(2) Uani 1 1 d D U . . .
F6_7 F 0.3389(4) 0.7872(3) 0.0512(3) 0.155(3) Uani 1 1 d D U . . .
F7_7 F 0.4460(3) 0.7075(3) 0.0439(2) 0.138(2) Uani 1 1 d D U . . .
P1_8 P 1.04554(17) 0.62378(19) 0.23343(17) 0.0764(14) Uani 0.532(6) 1 d D U P B
1
F2_8 F 1.0837(4) 0.6147(4) 0.1909(4) 0.099(3) Uani 0.532(6) 1 d D U P B 1
F3_8 F 1.0062(6) 0.5714(5) 0.2177(4) 0.095(3) Uani 0.532(6) 1 d D U P B 1
F4_8 F 1.0037(5) 0.6329(5) 0.2757(4) 0.087(3) Uani 0.532(6) 1 d D U P B 1
F5_8 F 1.0854(5) 0.6755(5) 0.2480(5) 0.106(3) Uani 0.532(6) 1 d D U P B 1
F6_8 F 0.9966(4) 0.6588(4) 0.1992(3) 0.095(3) Uani 0.532(6) 1 d D U P B 1
F7_8 F 1.0913(8) 0.5843(8) 0.2676(6) 0.119(5) Uani 0.532(6) 1 d D U P B 1
P1_9 P 1.0463(3) 0.6133(3) 0.2795(3) 0.115(2) Uani 0.468(6) 1 d D U P B 2
F2_9 F 1.0875(7) 0.6379(6) 0.3227(6) 0.149(5) Uani 0.468(6) 1 d D U P B 2
F3_9 F 0.9886(6) 0.6367(7) 0.3000(7) 0.130(4) Uani 0.468(6) 1 d D U P B 2
F4_9 F 1.0037(8) 0.5934(7) 0.2323(7) 0.131(5) Uani 0.468(6) 1 d D U P B 2
F5_9 F 1.1050(9) 0.5919(9) 0.2602(9) 0.128(5) Uani 0.468(6) 1 d D U P B 2
F6_9 F 1.0556(8) 0.6673(7) 0.2537(7) 0.143(5) Uani 0.468(6) 1 d D U P B 2
F7_9 F 1.0380(7) 0.5590(5) 0.3021(7) 0.143(5) Uani 0.468(6) 1 d D U P B 2
P1_10 P 0.7372(2) 0.33764(14) 0.45834(10) 0.1356(14) Uani 1 1 d D U . . .
F2_10 F 0.7671(5) 0.3667(4) 0.5049(3) 0.192(3) Uani 1 1 d D U . . .
F3_10 F 0.6837(5) 0.3734(4) 0.4523(3) 0.189(3) Uani 1 1 d D U . . .
F4_10 F 0.7252(5) 0.3093(3) 0.4117(3) 0.175(3) Uani 1 1 d D U . . .
F5_10 F 0.8014(5) 0.3048(3) 0.4634(3) 0.177(3) Uani 1 1 d D U . . .
F6_10 F 0.7794(6) 0.3810(4) 0.4324(3) 0.196(3) Uani 1 1 d D U . . .
F7_10 F 0.7129(5) 0.2971(4) 0.4890(3) 0.200(4) Uani 1 1 d D U . . .
O1_11 O 1.0544(6) 0.7385(4) 0.0672(3) 0.175(3) Uani 1 1 d D U . . .
C2_11 C 1.0829(8) 0.7207(6) 0.1109(4) 0.165(4) Uani 1 1 d D U . . .
H2_11 H 1.0487 0.6988 0.1208 0.198 Uiso 1 1 calc R U . . .
C3_11 C 1.1260(9) 0.6782(8) 0.1007(5) 0.206(7) Uani 1 1 d D U . . .
H3A_11 H 1.1101 0.6609 0.0710 0.247 Uiso 1 1 calc R U . . .
H3B_11 H 1.1668 0.6935 0.0983 0.247 Uiso 1 1 calc R U . . .
H3C_11 H 1.1298 0.6519 0.1259 0.247 Uiso 1 1 calc R U . . .
C4_11 C 1.1031(10) 0.7471(8) 0.1530(6) 0.228(7) Uani 1 1 d D U . . .
H4A_11 H 1.1211 0.7213 0.1764 0.274 Uiso 1 1 calc R U . . .
H4B_11 H 1.1344 0.7735 0.1478 0.274 Uiso 1 1 calc R U . . .
H4C_11 H 1.0679 0.7648 0.1642 0.274 Uiso 1 1 calc R U . . .
C5_11 C 0.9931(7) 0.7583(6) 0.0674(6) 0.177(4) Uani 1 1 d D U . . .
H5_11 H 0.9889 0.7679 0.1005 0.213 Uiso 1 1 calc R U . . .
C6_11 C 0.9918(8) 0.8085(5) 0.0407(5) 0.166(5) Uani 1 1 d D U . . .
H6A_11 H 0.9507 0.8248 0.0392 0.199 Uiso 1 1 calc R U . . .
H6B_11 H 1.0231 0.8329 0.0562 0.199 Uiso 1 1 calc R U . . .
H6C_11 H 1.0007 0.8012 0.0089 0.199 Uiso 1 1 calc R U . . .
C7_11 C 0.9362(10) 0.7299(8) 0.0482(9) 0.243(7) Uani 1 1 d D U . . .
H7A_11 H 0.9000 0.7515 0.0524 0.292 Uiso 1 1 calc R U . . .
H7B_11 H 0.9366 0.7231 0.0148 0.292 Uiso 1 1 calc R U . . .
H7C_11 H 0.9340 0.6960 0.0647 0.292 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_12 N31_1 2.027(5) . ?
Pd1_12 N4_2 2.032(4) . ?
Pd1_12 N4_3 2.047(4) . ?
Pd1_12 N4_4 2.058(5) . ?
Pd2_12 N31_4 2.036(5) . ?
Pd2_12 N4_1 2.038(5) . ?
Pd2_12 N31_3 2.045(5) . ?
Pd2_12 N31_2 2.045(5) . ?
C1_1 C10_1 1.375(6) . ?
C1_1 C11_1 1.429(5) . ?
C1_1 C2_1 1.437(6) . ?
C2_1 C3_1 1.403(6) . ?
C2_1 C7_1 1.421(7) . ?
C3_1 N4_1 1.319(6) . ?
C3_1 H3_1 0.9500 . ?
N4_1 C5_1 1.351(6) . ?
C5_1 C6_1 1.360(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.410(7) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.415(7) . ?
C8_1 C9_1 1.361(8) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(8) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.199(6) . ?
C12_1 C13_1 1.431(6) . ?
C13_1 C25_1 1.395(6) . ?
C13_1 C14_1 1.406(7) . ?
C14_1 C15_1 1.383(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.386(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 N17_1 1.376(6) . ?
C16_1 C24_1 1.418(6) . ?
N17_1 C18_1 1.382(6) . ?
N17_1 C17A_1 1.466(6) . ?
C18_1 C19_1 1.395(7) . ?
C18_1 C23_1 1.414(6) . ?
C19_1 C20_1 1.382(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.399(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.389(6) . ?
C21_1 C26_1 1.428(6) . ?
C22_1 C23_1 1.384(7) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.441(8) . ?
C24_1 C25_1 1.394(6) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.202(6) . ?
C27_1 C28_1 1.432(5) . ?
C28_1 C37_1 1.382(6) . ?
C28_1 C29_1 1.425(7) . ?
C29_1 C30_1 1.411(6) . ?
C29_1 C34_1 1.416(7) . ?
C30_1 N31_1 1.321(7) . ?
C30_1 H30_1 0.9500 . ?
N31_1 C32_1 1.353(7) . ?
C32_1 C33_1 1.365(7) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.412(8) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.418(7) . ?
C35_1 C36_1 1.364(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.382(8) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37_1 0.9500 . ?
C17A_1 C17B_1 1.513(8) . ?
C17A_1 H17A_1 0.9900 . ?
C17A_1 H17B_1 0.9900 . ?
C17B_1 C17C_1 1.532(8) . ?
C17B_1 H17C_1 0.9900 . ?
C17B_1 H17D_1 0.9900 . ?
C17C_1 C17D_1 1.519(9) . ?
C17C_1 H17E_1 0.9900 . ?
C17C_1 H17F_1 0.9900 . ?
C17D_1 C17E_1 1.521(10) . ?
C17D_1 H17G_1 0.9900 . ?
C17D_1 H17H_1 0.9900 . ?
C17E_1 C17F_1 1.419(13) . ?
C17E_1 H17I_1 0.9900 . ?
C17E_1 H17J_1 0.9900 . ?
C17F_1 H17K_1 0.9800 . ?
C17F_1 H17L_1 0.9800 . ?
C17F_1 H17M_1 0.9800 . ?
C1_2 C10_2 1.374(6) . ?
C1_2 C2_2 1.429(6) . ?
C1_2 C11_2 1.432(5) . ?
C2_2 C3_2 1.404(6) . ?
C2_2 C7_2 1.423(6) . ?
C3_2 N4_2 1.319(6) . ?
C3_2 H3_2 0.9500 . ?
N4_2 C5_2 1.374(5) . ?
C5_2 C6_2 1.352(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.415(7) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.412(7) . ?
C8_2 C9_2 1.364(7) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.406(7) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.202(6) . ?
C12_2 C13_2 1.438(6) . ?
C13_2 C25_2 1.389(6) . ?
C13_2 C14_2 1.396(7) . ?
C14_2 C15_2 1.388(7) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.389(6) . ?
C15_2 H15_2 0.9500 . ?
C16_2 N17_2 1.387(5) . ?
C16_2 C24_2 1.403(6) . ?
N17_2 C18_2 1.379(6) . ?
N17_2 C17A_2 1.461(7) . ?
C18_2 C19_2 1.387(6) . ?
C18_2 C23_2 1.414(6) . ?
C19_2 C20_2 1.375(7) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.405(7) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.397(6) . ?
C21_2 C26_2 1.427(6) . ?
C22_2 C23_2 1.387(6) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.439(7) . ?
C24_2 C25_2 1.387(6) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.196(6) . ?
C27_2 C28_2 1.435(5) . ?
C28_2 C37_2 1.375(6) . ?
C28_2 C29_2 1.432(6) . ?
C29_2 C30_2 1.405(6) . ?
C29_2 C34_2 1.417(6) . ?
C30_2 N31_2 1.321(6) . ?
C30_2 H30_2 0.9500 . ?
N31_2 C32_2 1.358(6) . ?
C32_2 C33_2 1.356(7) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.417(7) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.427(7) . ?
C35_2 C36_2 1.358(8) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.395(7) . ?
C36_2 H36_2 0.9500 . ?
C37_2 H37_2 0.9500 . ?
C17A_2 C17B_2 1.511(11) . ?
C17A_2 H17A_2 0.9900 . ?
C17A_2 H17B_2 0.9900 . ?
C17B_2 C17C_2 1.580(14) . ?
C17B_2 H17C_2 0.9900 . ?
C17B_2 H17D_2 0.9900 . ?
C17C_2 C17D_2 1.476(15) . ?
C17C_2 H17E_2 0.9900 . ?
C17C_2 H17F_2 0.9900 . ?
C17D_2 C17E_2 1.518(18) . ?
C17D_2 H17G_2 0.9900 . ?
C17D_2 H17H_2 0.9900 . ?
C17E_2 C17F_2 1.46(2) . ?
C17E_2 H17I_2 0.9900 . ?
C17E_2 H17J_2 0.9900 . ?
C17F_2 H17K_2 0.9800 . ?
C17F_2 H17L_2 0.9800 . ?
C17F_2 H17M_2 0.9800 . ?
C1_3 C10_3 1.379(6) . ?
C1_3 C2_3 1.429(6) . ?
C1_3 C11_3 1.433(5) . ?
C2_3 C3_3 1.406(5) . ?
C2_3 C7_3 1.416(6) . ?
C3_3 N4_3 1.324(6) . ?
C3_3 H3_3 0.9500 . ?
N4_3 C5_3 1.355(6) . ?
C5_3 C6_3 1.365(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.419(6) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.421(6) . ?
C8_3 C9_3 1.358(7) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.394(7) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.190(6) . ?
C12_3 C13_3 1.441(6) . ?
C13_3 C25_3 1.392(6) . ?
C13_3 C14_3 1.402(7) . ?
C14_3 C15_3 1.376(7) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.398(6) . ?
C15_3 H15_3 0.9500 . ?
C16_3 N17_3 1.383(6) . ?
C16_3 C24_3 1.412(6) . ?
N17_3 C18_3 1.384(5) . ?
N17_3 C17A_3 1.476(7) . ?
C18_3 C19_3 1.389(6) . ?
C18_3 C23_3 1.411(6) . ?
C19_3 C20_3 1.379(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.405(7) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.395(6) . ?
C21_3 C26_3 1.432(6) . ?
C22_3 C23_3 1.388(6) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.451(7) . ?
C24_3 C25_3 1.385(6) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.194(6) . ?
C27_3 C28_3 1.435(5) . ?
C28_3 C37_3 1.378(6) . ?
C28_3 C29_3 1.425(6) . ?
C29_3 C30_3 1.405(6) . ?
C29_3 C34_3 1.425(6) . ?
C30_3 N31_3 1.325(6) . ?
C30_3 H30_3 0.9500 . ?
N31_3 C32_3 1.361(6) . ?
C32_3 C33_3 1.354(7) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.418(7) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.416(7) . ?
C35_3 C36_3 1.356(7) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C37_3 1.393(7) . ?
C36_3 H36_3 0.9500 . ?
C37_3 H37_3 0.9500 . ?
C17A_3 C17B_3 1.456(10) . ?
C17A_3 H17A_3 0.9900 . ?
C17A_3 H17B_3 0.9900 . ?
C17B_3 C17C_3 1.541(11) . ?
C17B_3 H17C_3 0.9900 . ?
C17B_3 H17D_3 0.9900 . ?
C17C_3 C17D_3 1.519(13) . ?
C17C_3 H17E_3 0.9900 . ?
C17C_3 H17F_3 0.9900 . ?
C17D_3 C17E_3 1.595(14) . ?
C17D_3 H17G_3 0.9900 . ?
C17D_3 H17H_3 0.9900 . ?
C17E_3 C17F_3 1.518(17) . ?
C17E_3 H17I_3 0.9900 . ?
C17E_3 H17J_3 0.9900 . ?
C17F_3 H17K_3 0.9800 . ?
C17F_3 H17L_3 0.9800 . ?
C17F_3 H17M_3 0.9800 . ?
C1_4 C10_4 1.379(6) . ?
C1_4 C2_4 1.425(6) . ?
C1_4 C11_4 1.438(5) . ?
C2_4 C7_4 1.413(6) . ?
C2_4 C3_4 1.418(5) . ?
C3_4 N4_4 1.317(6) . ?
C3_4 H3_4 0.9500 . ?
N4_4 C5_4 1.361(6) . ?
C5_4 C6_4 1.352(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.405(7) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.419(7) . ?
C8_4 C9_4 1.366(8) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.391(7) . ?
C9_4 H9_4 0.9500 . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.195(6) . ?
C12_4 C13_4 1.435(6) . ?
C13_4 C14_4 1.398(7) . ?
C13_4 C25_4 1.400(5) . ?
C14_4 C15_4 1.371(7) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.392(6) . ?
C15_4 H15_4 0.9500 . ?
C16_4 N17_4 1.382(6) . ?
C16_4 C24_4 1.407(6) . ?
N17_4 C18_4 1.388(5) . ?
N17_4 C17A_4 1.454(7) . ?
C18_4 C19_4 1.392(7) . ?
C18_4 C23_4 1.406(6) . ?
C19_4 C20_4 1.379(7) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.403(7) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.395(6) . ?
C21_4 C26_4 1.431(6) . ?
C22_4 C23_4 1.394(6) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.448(7) . ?
C24_4 C25_4 1.389(6) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.183(6) . ?
C27_4 C28_4 1.439(5) . ?
C28_4 C37_4 1.378(6) . ?
C28_4 C29_4 1.425(6) . ?
C29_4 C30_4 1.412(6) . ?
C29_4 C34_4 1.423(6) . ?
C30_4 N31_4 1.322(6) . ?
C30_4 H30_4 0.9500 . ?
N31_4 C32_4 1.368(6) . ?
C32_4 C33_4 1.355(7) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.415(7) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.415(7) . ?
C35_4 C36_4 1.355(7) . ?
C35_4 H35_4 0.9500 . ?
C36_4 C37_4 1.399(7) . ?
C36_4 H36_4 0.9500 . ?
C37_4 H37_4 0.9500 . ?
C17A_4 C17B_4 1.532(12) . ?
C17A_4 H17A_4 0.9900 . ?
C17A_4 H17B_4 0.9900 . ?
C17B_4 C17C_4 1.530(12) . ?
C17B_4 H17C_4 0.9900 . ?
C17B_4 H17D_4 0.9900 . ?
C17C_4 C17D_4 1.420(15) . ?
C17C_4 H17E_4 0.9900 . ?
C17C_4 H17F_4 0.9900 . ?
C17D_4 C17E_4 1.598(18) . ?
C17D_4 H17G_4 0.9900 . ?
C17D_4 H17H_4 0.9900 . ?
C17E_4 C17F_4 1.488(18) . ?
C17E_4 H17I_4 0.9900 . ?
C17E_4 H17J_4 0.9900 . ?
C17F_4 H17K_4 0.9800 . ?
C17F_4 H17L_4 0.9800 . ?
C17F_4 H17M_4 0.9800 . ?
P1_5 F7_5 1.574(17) . ?
P1_5 F5_5 1.576(17) . ?
P1_5 F4_5 1.579(16) . ?
P1_5 F2_5 1.586(16) . ?
P1_5 F6_5 1.588(17) . ?
P1_5 F3_5 1.593(17) . ?
P1_6 F7_6 1.567(15) . ?
P1_6 F5_6 1.576(16) . ?
P1_6 F3_6 1.577(16) . ?
P1_6 F6_6 1.582(15) . ?
P1_6 F4_6 1.583(16) . ?
P1_6 F2_6 1.599(16) . ?
P1_7 F2_7 1.511(7) . ?
P1_7 F6_7 1.524(7) . ?
P1_7 F5_7 1.565(7) . ?
P1_7 F3_7 1.575(7) . ?
P1_7 F4_7 1.584(7) . ?
P1_7 F7_7 1.588(7) . ?
P1_8 F2_8 1.590(9) . ?
P1_8 F5_8 1.593(12) . ?
P1_8 F3_8 1.606(12) . ?
P1_8 F6_8 1.617(10) . ?
P1_8 F4_8 1.634(10) . ?
P1_8 F7_8 1.642(18) . ?
P1_9 F7_9 1.535(15) . ?
P1_9 F5_9 1.559(19) . ?
P1_9 F2_9 1.563(16) . ?
P1_9 F3_9 1.573(15) . ?
P1_9 F6_9 1.579(16) . ?
P1_9 F4_9 1.622(17) . ?
P1_10 F3_10 1.467(8) . ?
P1_10 F7_10 1.492(10) . ?
P1_10 F4_10 1.516(8) . ?
P1_10 F2_10 1.592(10) . ?
P1_10 F5_10 1.615(9) . ?
P1_10 F6_10 1.669(10) . ?
O1_11 C2_11 1.403(11) . ?
O1_11 C5_11 1.427(11) . ?
C2_11 C4_11 1.402(18) . ?
C2_11 C3_11 1.483(15) . ?
C2_11 H2_11 1.0000 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C5_11 C7_11 1.48(2) . ?
C5_11 C6_11 1.479(16) . ?
C5_11 H5_11 1.0000 . ?
C6_11 H6A_11 0.9800 . ?
C6_11 H6B_11 0.9800 . ?
C6_11 H6C_11 0.9800 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31_1 Pd1_12 N4_2 179.45(18) . . ?
N31_1 Pd1_12 N4_3 89.23(18) . . ?
N4_2 Pd1_12 N4_3 90.35(17) . . ?
N31_1 Pd1_12 N4_4 90.00(19) . . ?
N4_2 Pd1_12 N4_4 90.43(18) . . ?
N4_3 Pd1_12 N4_4 178.54(19) . . ?
N31_4 Pd2_12 N4_1 90.00(19) . . ?
N31_4 Pd2_12 N31_3 178.79(19) . . ?
N4_1 Pd2_12 N31_3 88.91(19) . . ?
N31_4 Pd2_12 N31_2 90.6(2) . . ?
N4_1 Pd2_12 N31_2 179.1(2) . . ?
N31_3 Pd2_12 N31_2 90.50(19) . . ?
C10_1 C1_1 C11_1 121.6(5) . . ?
C10_1 C1_1 C2_1 119.1(5) . . ?
C11_1 C1_1 C2_1 119.2(5) . . ?
C3_1 C2_1 C7_1 117.5(5) . . ?
C3_1 C2_1 C1_1 123.0(5) . . ?
C7_1 C2_1 C1_1 119.4(4) . . ?
N4_1 C3_1 C2_1 124.5(5) . . ?
N4_1 C3_1 H3_1 117.8 . . ?
C2_1 C3_1 H3_1 117.8 . . ?
C3_1 N4_1 C5_1 117.6(5) . . ?
C3_1 N4_1 Pd2_12 120.7(4) . . ?
C5_1 N4_1 Pd2_12 121.0(4) . . ?
N4_1 C5_1 C6_1 123.0(5) . . ?
N4_1 C5_1 H5_1 118.5 . . ?
C6_1 C5_1 H5_1 118.5 . . ?
C5_1 C6_1 C7_1 120.4(5) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C7_1 C6_1 H6_1 119.8 . . ?
C6_1 C7_1 C8_1 124.5(6) . . ?
C6_1 C7_1 C2_1 116.8(5) . . ?
C8_1 C7_1 C2_1 118.7(5) . . ?
C9_1 C8_1 C7_1 120.1(6) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 C10_1 122.0(6) . . ?
C8_1 C9_1 H9_1 119.0 . . ?
C10_1 C9_1 H9_1 119.0 . . ?
C1_1 C10_1 C9_1 120.6(6) . . ?
C1_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C12_1 C11_1 C1_1 178.2(7) . . ?
C11_1 C12_1 C13_1 177.2(7) . . ?
C25_1 C13_1 C14_1 120.8(5) . . ?
C25_1 C13_1 C12_1 119.3(5) . . ?
C14_1 C13_1 C12_1 119.9(5) . . ?
C15_1 C14_1 C13_1 121.0(6) . . ?
C15_1 C14_1 H14_1 119.5 . . ?
C13_1 C14_1 H14_1 119.5 . . ?
C14_1 C15_1 C16_1 118.5(6) . . ?
C14_1 C15_1 H15_1 120.7 . . ?
C16_1 C15_1 H15_1 120.7 . . ?
N17_1 C16_1 C15_1 130.0(5) . . ?
N17_1 C16_1 C24_1 108.8(5) . . ?
C15_1 C16_1 C24_1 121.1(5) . . ?
C16_1 N17_1 C18_1 109.0(4) . . ?
C16_1 N17_1 C17A_1 126.2(6) . . ?
C18_1 N17_1 C17A_1 124.7(5) . . ?
N17_1 C18_1 C19_1 129.9(5) . . ?
N17_1 C18_1 C23_1 109.1(4) . . ?
C19_1 C18_1 C23_1 120.9(5) . . ?
C20_1 C19_1 C18_1 118.0(5) . . ?
C20_1 C19_1 H19_1 121.0 . . ?
C18_1 C19_1 H19_1 121.0 . . ?
C19_1 C20_1 C21_1 121.4(6) . . ?
C19_1 C20_1 H20_1 119.3 . . ?
C21_1 C20_1 H20_1 119.3 . . ?
C22_1 C21_1 C20_1 120.8(5) . . ?
C22_1 C21_1 C26_1 118.5(5) . . ?
C20_1 C21_1 C26_1 120.6(5) . . ?
C23_1 C22_1 C21_1 118.7(5) . . ?
C23_1 C22_1 H22_1 120.7 . . ?
C21_1 C22_1 H22_1 120.7 . . ?
C22_1 C23_1 C18_1 120.3(5) . . ?
C22_1 C23_1 C24_1 133.3(5) . . ?
C18_1 C23_1 C24_1 106.3(4) . . ?
C25_1 C24_1 C16_1 120.1(5) . . ?
C25_1 C24_1 C23_1 133.1(5) . . ?
C16_1 C24_1 C23_1 106.7(4) . . ?
C24_1 C25_1 C13_1 118.5(5) . . ?
C24_1 C25_1 H25_1 120.8 . . ?
C13_1 C25_1 H25_1 120.8 . . ?
C27_1 C26_1 C21_1 177.8(7) . . ?
C26_1 C27_1 C28_1 168.4(7) . . ?
C37_1 C28_1 C29_1 118.8(6) . . ?
C37_1 C28_1 C27_1 123.0(6) . . ?
C29_1 C28_1 C27_1 118.0(5) . . ?
C30_1 C29_1 C34_1 117.4(5) . . ?
C30_1 C29_1 C28_1 122.2(5) . . ?
C34_1 C29_1 C28_1 120.4(5) . . ?
N31_1 C30_1 C29_1 123.8(6) . . ?
N31_1 C30_1 H30_1 118.1 . . ?
C29_1 C30_1 H30_1 118.1 . . ?
C30_1 N31_1 C32_1 118.0(5) . . ?
C30_1 N31_1 Pd1_12 119.8(4) . . ?
C32_1 N31_1 Pd1_12 122.2(4) . . ?
N31_1 C32_1 C33_1 123.3(6) . . ?
N31_1 C32_1 H32_1 118.3 . . ?
C33_1 C32_1 H32_1 118.3 . . ?
C32_1 C33_1 C34_1 119.4(6) . . ?
C32_1 C33_1 H33_1 120.3 . . ?
C34_1 C33_1 H33_1 120.3 . . ?
C33_1 C34_1 C29_1 117.7(5) . . ?
C33_1 C34_1 C35_1 124.0(6) . . ?
C29_1 C34_1 C35_1 118.3(6) . . ?
C36_1 C35_1 C34_1 119.6(7) . . ?
C36_1 C35_1 H35_1 120.2 . . ?
C34_1 C35_1 H35_1 120.2 . . ?
C35_1 C36_1 C37_1 122.5(7) . . ?
C35_1 C36_1 H36_1 118.7 . . ?
C37_1 C36_1 H36_1 118.7 . . ?
C36_1 C37_1 C28_1 120.2(7) . . ?
C36_1 C37_1 H37_1 119.9 . . ?
C28_1 C37_1 H37_1 119.9 . . ?
N17_1 C17A_1 C17B_1 112.8(5) . . ?
N17_1 C17A_1 H17A_1 109.0 . . ?
C17B_1 C17A_1 H17A_1 109.0 . . ?
N17_1 C17A_1 H17B_1 109.0 . . ?
C17B_1 C17A_1 H17B_1 109.0 . . ?
H17A_1 C17A_1 H17B_1 107.8 . . ?
C17A_1 C17B_1 C17C_1 110.5(5) . . ?
C17A_1 C17B_1 H17C_1 109.5 . . ?
C17C_1 C17B_1 H17C_1 109.5 . . ?
C17A_1 C17B_1 H17D_1 109.5 . . ?
C17C_1 C17B_1 H17D_1 109.5 . . ?
H17C_1 C17B_1 H17D_1 108.1 . . ?
C17D_1 C17C_1 C17B_1 113.1(6) . . ?
C17D_1 C17C_1 H17E_1 109.0 . . ?
C17B_1 C17C_1 H17E_1 109.0 . . ?
C17D_1 C17C_1 H17F_1 109.0 . . ?
C17B_1 C17C_1 H17F_1 109.0 . . ?
H17E_1 C17C_1 H17F_1 107.8 . . ?
C17C_1 C17D_1 C17E_1 112.6(6) . . ?
C17C_1 C17D_1 H17G_1 109.1 . . ?
C17E_1 C17D_1 H17G_1 109.1 . . ?
C17C_1 C17D_1 H17H_1 109.1 . . ?
C17E_1 C17D_1 H17H_1 109.1 . . ?
H17G_1 C17D_1 H17H_1 107.8 . . ?
C17F_1 C17E_1 C17D_1 114.4(9) . . ?
C17F_1 C17E_1 H17I_1 108.7 . . ?
C17D_1 C17E_1 H17I_1 108.7 . . ?
C17F_1 C17E_1 H17J_1 108.7 . . ?
C17D_1 C17E_1 H17J_1 108.7 . . ?
H17I_1 C17E_1 H17J_1 107.6 . . ?
C17E_1 C17F_1 H17K_1 109.5 . . ?
C17E_1 C17F_1 H17L_1 109.5 . . ?
H17K_1 C17F_1 H17L_1 109.5 . . ?
C17E_1 C17F_1 H17M_1 109.5 . . ?
H17K_1 C17F_1 H17M_1 109.5 . . ?
H17L_1 C17F_1 H17M_1 109.5 . . ?
C10_2 C1_2 C2_2 118.9(4) . . ?
C10_2 C1_2 C11_2 123.5(5) . . ?
C2_2 C1_2 C11_2 117.5(5) . . ?
C3_2 C2_2 C7_2 117.9(4) . . ?
C3_2 C2_2 C1_2 122.3(4) . . ?
C7_2 C2_2 C1_2 119.8(4) . . ?
N4_2 C3_2 C2_2 123.8(4) . . ?
N4_2 C3_2 H3_2 118.1 . . ?
C2_2 C3_2 H3_2 118.1 . . ?
C3_2 N4_2 C5_2 117.7(4) . . ?
C3_2 N4_2 Pd1_12 120.9(3) . . ?
C5_2 N4_2 Pd1_12 121.4(4) . . ?
C6_2 C5_2 N4_2 122.8(5) . . ?
C6_2 C5_2 H5_2 118.6 . . ?
N4_2 C5_2 H5_2 118.6 . . ?
C5_2 C6_2 C7_2 120.2(4) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C7_2 C6_2 H6_2 119.9 . . ?
C8_2 C7_2 C6_2 124.2(5) . . ?
C8_2 C7_2 C2_2 118.9(5) . . ?
C6_2 C7_2 C2_2 116.8(4) . . ?
C9_2 C8_2 C7_2 119.7(5) . . ?
C9_2 C8_2 H8_2 120.2 . . ?
C7_2 C8_2 H8_2 120.2 . . ?
C8_2 C9_2 C10_2 121.8(5) . . ?
C8_2 C9_2 H9_2 119.1 . . ?
C10_2 C9_2 H9_2 119.1 . . ?
C1_2 C10_2 C9_2 120.4(5) . . ?
C1_2 C10_2 H10_2 119.8 . . ?
C9_2 C10_2 H10_2 119.8 . . ?
C12_2 C11_2 C1_2 169.7(7) . . ?
C11_2 C12_2 C13_2 176.3(7) . . ?
C25_2 C13_2 C14_2 120.0(5) . . ?
C25_2 C13_2 C12_2 118.3(5) . . ?
C14_2 C13_2 C12_2 121.7(5) . . ?
C15_2 C14_2 C13_2 121.5(6) . . ?
C15_2 C14_2 H14_2 119.2 . . ?
C13_2 C14_2 H14_2 119.2 . . ?
C14_2 C15_2 C16_2 118.1(6) . . ?
C14_2 C15_2 H15_2 121.0 . . ?
C16_2 C15_2 H15_2 121.0 . . ?
N17_2 C16_2 C15_2 129.8(5) . . ?
N17_2 C16_2 C24_2 109.2(4) . . ?
C15_2 C16_2 C24_2 121.0(5) . . ?
C18_2 N17_2 C16_2 108.6(4) . . ?
C18_2 N17_2 C17A_2 124.8(5) . . ?
C16_2 N17_2 C17A_2 126.3(5) . . ?
N17_2 C18_2 C19_2 129.7(5) . . ?
N17_2 C18_2 C23_2 108.8(4) . . ?
C19_2 C18_2 C23_2 121.4(5) . . ?
C20_2 C19_2 C18_2 118.2(5) . . ?
C20_2 C19_2 H19_2 120.9 . . ?
C18_2 C19_2 H19_2 120.9 . . ?
C19_2 C20_2 C21_2 121.5(5) . . ?
C19_2 C20_2 H20_2 119.3 . . ?
C21_2 C20_2 H20_2 119.3 . . ?
C22_2 C21_2 C20_2 120.3(5) . . ?
C22_2 C21_2 C26_2 119.0(5) . . ?
C20_2 C21_2 C26_2 120.7(5) . . ?
C23_2 C22_2 C21_2 118.7(5) . . ?
C23_2 C22_2 H22_2 120.6 . . ?
C21_2 C22_2 H22_2 120.6 . . ?
C22_2 C23_2 C18_2 119.9(5) . . ?
C22_2 C23_2 C24_2 133.4(4) . . ?
C18_2 C23_2 C24_2 106.7(4) . . ?
C25_2 C24_2 C16_2 120.2(5) . . ?
C25_2 C24_2 C23_2 133.2(5) . . ?
C16_2 C24_2 C23_2 106.6(4) . . ?
C24_2 C25_2 C13_2 119.2(5) . . ?
C24_2 C25_2 H25_2 120.4 . . ?
C13_2 C25_2 H25_2 120.4 . . ?
C27_2 C26_2 C21_2 176.0(7) . . ?
C26_2 C27_2 C28_2 176.1(6) . . ?
C37_2 C28_2 C29_2 119.3(5) . . ?
C37_2 C28_2 C27_2 121.3(5) . . ?
C29_2 C28_2 C27_2 119.1(5) . . ?
C30_2 C29_2 C34_2 117.8(5) . . ?
C30_2 C29_2 C28_2 122.8(5) . . ?
C34_2 C29_2 C28_2 119.4(4) . . ?
N31_2 C30_2 C29_2 123.7(5) . . ?
N31_2 C30_2 H30_2 118.1 . . ?
C29_2 C30_2 H30_2 118.1 . . ?
C30_2 N31_2 C32_2 118.5(5) . . ?
C30_2 N31_2 Pd2_12 121.6(4) . . ?
C32_2 N31_2 Pd2_12 119.8(4) . . ?
C33_2 C32_2 N31_2 122.4(6) . . ?
C33_2 C32_2 H32_2 118.8 . . ?
N31_2 C32_2 H32_2 118.8 . . ?
C32_2 C33_2 C34_2 120.5(5) . . ?
C32_2 C33_2 H33_2 119.8 . . ?
C34_2 C33_2 H33_2 119.8 . . ?
C29_2 C34_2 C33_2 116.9(5) . . ?
C29_2 C34_2 C35_2 118.7(5) . . ?
C33_2 C34_2 C35_2 124.4(5) . . ?
C36_2 C35_2 C34_2 120.5(6) . . ?
C36_2 C35_2 H35_2 119.8 . . ?
C34_2 C35_2 H35_2 119.8 . . ?
C35_2 C36_2 C37_2 121.1(6) . . ?
C35_2 C36_2 H36_2 119.5 . . ?
C37_2 C36_2 H36_2 119.5 . . ?
C28_2 C37_2 C36_2 121.0(6) . . ?
C28_2 C37_2 H37_2 119.5 . . ?
C36_2 C37_2 H37_2 119.5 . . ?
N17_2 C17A_2 C17B_2 111.9(7) . . ?
N17_2 C17A_2 H17A_2 109.2 . . ?
C17B_2 C17A_2 H17A_2 109.2 . . ?
N17_2 C17A_2 H17B_2 109.2 . . ?
C17B_2 C17A_2 H17B_2 109.2 . . ?
H17A_2 C17A_2 H17B_2 107.9 . . ?
C17A_2 C17B_2 C17C_2 110.5(9) . . ?
C17A_2 C17B_2 H17C_2 109.6 . . ?
C17C_2 C17B_2 H17C_2 109.6 . . ?
C17A_2 C17B_2 H17D_2 109.6 . . ?
C17C_2 C17B_2 H17D_2 109.6 . . ?
H17C_2 C17B_2 H17D_2 108.1 . . ?
C17D_2 C17C_2 C17B_2 111.9(14) . . ?
C17D_2 C17C_2 H17E_2 109.2 . . ?
C17B_2 C17C_2 H17E_2 109.2 . . ?
C17D_2 C17C_2 H17F_2 109.2 . . ?
C17B_2 C17C_2 H17F_2 109.2 . . ?
H17E_2 C17C_2 H17F_2 107.9 . . ?
C17C_2 C17D_2 C17E_2 116.8(16) . . ?
C17C_2 C17D_2 H17G_2 108.1 . . ?
C17E_2 C17D_2 H17G_2 108.1 . . ?
C17C_2 C17D_2 H17H_2 108.1 . . ?
C17E_2 C17D_2 H17H_2 108.1 . . ?
H17G_2 C17D_2 H17H_2 107.3 . . ?
C17F_2 C17E_2 C17D_2 135.0(19) . . ?
C17F_2 C17E_2 H17I_2 103.4 . . ?
C17D_2 C17E_2 H17I_2 103.4 . . ?
C17F_2 C17E_2 H17J_2 103.4 . . ?
C17D_2 C17E_2 H17J_2 103.4 . . ?
H17I_2 C17E_2 H17J_2 105.2 . . ?
C17E_2 C17F_2 H17K_2 109.5 . . ?
C17E_2 C17F_2 H17L_2 109.5 . . ?
H17K_2 C17F_2 H17L_2 109.5 . . ?
C17E_2 C17F_2 H17M_2 109.5 . . ?
H17K_2 C17F_2 H17M_2 109.5 . . ?
H17L_2 C17F_2 H17M_2 109.5 . . ?
C10_3 C1_3 C2_3 118.7(4) . . ?
C10_3 C1_3 C11_3 122.1(5) . . ?
C2_3 C1_3 C11_3 119.1(4) . . ?
C3_3 C2_3 C7_3 118.0(4) . . ?
C3_3 C2_3 C1_3 121.9(4) . . ?
C7_3 C2_3 C1_3 119.9(4) . . ?
N4_3 C3_3 C2_3 123.3(5) . . ?
N4_3 C3_3 H3_3 118.4 . . ?
C2_3 C3_3 H3_3 118.4 . . ?
C3_3 N4_3 C5_3 118.5(4) . . ?
C3_3 N4_3 Pd1_12 119.9(4) . . ?
C5_3 N4_3 Pd1_12 121.1(3) . . ?
N4_3 C5_3 C6_3 123.0(5) . . ?
N4_3 C5_3 H5_3 118.5 . . ?
C6_3 C5_3 H5_3 118.5 . . ?
C5_3 C6_3 C7_3 119.4(5) . . ?
C5_3 C6_3 H6_3 120.3 . . ?
C7_3 C6_3 H6_3 120.3 . . ?
C2_3 C7_3 C6_3 117.4(4) . . ?
C2_3 C7_3 C8_3 119.1(4) . . ?
C6_3 C7_3 C8_3 123.4(5) . . ?
C9_3 C8_3 C7_3 119.4(5) . . ?
C9_3 C8_3 H8_3 120.3 . . ?
C7_3 C8_3 H8_3 120.3 . . ?
C8_3 C9_3 C10_3 122.0(5) . . ?
C8_3 C9_3 H9_3 119.0 . . ?
C10_3 C9_3 H9_3 119.0 . . ?
C1_3 C10_3 C9_3 120.8(5) . . ?
C1_3 C10_3 H10_3 119.6 . . ?
C9_3 C10_3 H10_3 119.6 . . ?
C12_3 C11_3 C1_3 175.9(5) . . ?
C11_3 C12_3 C13_3 179.4(6) . . ?
C25_3 C13_3 C14_3 121.0(5) . . ?
C25_3 C13_3 C12_3 119.4(5) . . ?
C14_3 C13_3 C12_3 119.6(5) . . ?
C15_3 C14_3 C13_3 121.4(5) . . ?
C15_3 C14_3 H14_3 119.3 . . ?
C13_3 C14_3 H14_3 119.3 . . ?
C14_3 C15_3 C16_3 117.8(5) . . ?
C14_3 C15_3 H15_3 121.1 . . ?
C16_3 C15_3 H15_3 121.1 . . ?
N17_3 C16_3 C15_3 129.8(5) . . ?
N17_3 C16_3 C24_3 109.0(4) . . ?
C15_3 C16_3 C24_3 121.2(5) . . ?
C16_3 N17_3 C18_3 108.9(4) . . ?
C16_3 N17_3 C17A_3 123.4(5) . . ?
C18_3 N17_3 C17A_3 127.1(5) . . ?
N17_3 C18_3 C19_3 129.7(5) . . ?
N17_3 C18_3 C23_3 109.1(4) . . ?
C19_3 C18_3 C23_3 121.1(5) . . ?
C20_3 C19_3 C18_3 117.9(5) . . ?
C20_3 C19_3 H19_3 121.0 . . ?
C18_3 C19_3 H19_3 121.0 . . ?
C19_3 C20_3 C21_3 121.9(6) . . ?
C19_3 C20_3 H20_3 119.1 . . ?
C21_3 C20_3 H20_3 119.1 . . ?
C22_3 C21_3 C20_3 120.0(5) . . ?
C22_3 C21_3 C26_3 119.0(5) . . ?
C20_3 C21_3 C26_3 120.9(5) . . ?
C23_3 C22_3 C21_3 118.7(5) . . ?
C23_3 C22_3 H22_3 120.7 . . ?
C21_3 C22_3 H22_3 120.7 . . ?
C22_3 C23_3 C18_3 120.4(5) . . ?
C22_3 C23_3 C24_3 133.3(5) . . ?
C18_3 C23_3 C24_3 106.4(4) . . ?
C25_3 C24_3 C16_3 120.3(5) . . ?
C25_3 C24_3 C23_3 133.2(4) . . ?
C16_3 C24_3 C23_3 106.6(4) . . ?
C24_3 C25_3 C13_3 118.3(5) . . ?
C24_3 C25_3 H25_3 120.9 . . ?
C13_3 C25_3 H25_3 120.9 . . ?
C27_3 C26_3 C21_3 176.8(6) . . ?
C26_3 C27_3 C28_3 170.6(6) . . ?
C37_3 C28_3 C29_3 118.5(4) . . ?
C37_3 C28_3 C27_3 124.1(5) . . ?
C29_3 C28_3 C27_3 117.3(4) . . ?
C30_3 C29_3 C34_3 118.0(4) . . ?
C30_3 C29_3 C28_3 121.8(4) . . ?
C34_3 C29_3 C28_3 120.2(4) . . ?
N31_3 C30_3 C29_3 123.0(5) . . ?
N31_3 C30_3 H30_3 118.5 . . ?
C29_3 C30_3 H30_3 118.5 . . ?
C30_3 N31_3 C32_3 118.6(5) . . ?
C30_3 N31_3 Pd2_12 120.1(4) . . ?
C32_3 N31_3 Pd2_12 121.0(4) . . ?
C33_3 C32_3 N31_3 122.7(5) . . ?
C33_3 C32_3 H32_3 118.7 . . ?
N31_3 C32_3 H32_3 118.7 . . ?
C32_3 C33_3 C34_3 120.1(5) . . ?
C32_3 C33_3 H33_3 119.9 . . ?
C34_3 C33_3 H33_3 119.9 . . ?
C35_3 C34_3 C33_3 124.8(5) . . ?
C35_3 C34_3 C29_3 118.4(5) . . ?
C33_3 C34_3 C29_3 116.8(5) . . ?
C36_3 C35_3 C34_3 119.8(5) . . ?
C36_3 C35_3 H35_3 120.1 . . ?
C34_3 C35_3 H35_3 120.1 . . ?
C35_3 C36_3 C37_3 122.1(5) . . ?
C35_3 C36_3 H36_3 118.9 . . ?
C37_3 C36_3 H36_3 118.9 . . ?
C28_3 C37_3 C36_3 120.6(5) . . ?
C28_3 C37_3 H37_3 119.7 . . ?
C36_3 C37_3 H37_3 119.7 . . ?
C17B_3 C17A_3 N17_3 115.1(7) . . ?
C17B_3 C17A_3 H17A_3 108.5 . . ?
N17_3 C17A_3 H17A_3 108.5 . . ?
C17B_3 C17A_3 H17B_3 108.5 . . ?
N17_3 C17A_3 H17B_3 108.5 . . ?
H17A_3 C17A_3 H17B_3 107.5 . . ?
C17A_3 C17B_3 C17C_3 112.4(8) . . ?
C17A_3 C17B_3 H17C_3 109.1 . . ?
C17C_3 C17B_3 H17C_3 109.1 . . ?
C17A_3 C17B_3 H17D_3 109.1 . . ?
C17C_3 C17B_3 H17D_3 109.1 . . ?
H17C_3 C17B_3 H17D_3 107.8 . . ?
C17D_3 C17C_3 C17B_3 113.2(9) . . ?
C17D_3 C17C_3 H17E_3 108.9 . . ?
C17B_3 C17C_3 H17E_3 108.9 . . ?
C17D_3 C17C_3 H17F_3 108.9 . . ?
C17B_3 C17C_3 H17F_3 108.9 . . ?
H17E_3 C17C_3 H17F_3 107.7 . . ?
C17C_3 C17D_3 C17E_3 109.6(10) . . ?
C17C_3 C17D_3 H17G_3 109.7 . . ?
C17E_3 C17D_3 H17G_3 109.7 . . ?
C17C_3 C17D_3 H17H_3 109.7 . . ?
C17E_3 C17D_3 H17H_3 109.7 . . ?
H17G_3 C17D_3 H17H_3 108.2 . . ?
C17F_3 C17E_3 C17D_3 107.8(12) . . ?
C17F_3 C17E_3 H17I_3 110.1 . . ?
C17D_3 C17E_3 H17I_3 110.1 . . ?
C17F_3 C17E_3 H17J_3 110.1 . . ?
C17D_3 C17E_3 H17J_3 110.1 . . ?
H17I_3 C17E_3 H17J_3 108.5 . . ?
C17E_3 C17F_3 H17K_3 109.5 . . ?
C17E_3 C17F_3 H17L_3 109.5 . . ?
H17K_3 C17F_3 H17L_3 109.5 . . ?
C17E_3 C17F_3 H17M_3 109.5 . . ?
H17K_3 C17F_3 H17M_3 109.5 . . ?
H17L_3 C17F_3 H17M_3 109.5 . . ?
C10_4 C1_4 C2_4 119.2(5) . . ?
C10_4 C1_4 C11_4 121.5(5) . . ?
C2_4 C1_4 C11_4 119.1(4) . . ?
C7_4 C2_4 C3_4 117.5(5) . . ?
C7_4 C2_4 C1_4 119.9(4) . . ?
C3_4 C2_4 C1_4 122.6(5) . . ?
N4_4 C3_4 C2_4 123.6(5) . . ?
N4_4 C3_4 H3_4 118.2 . . ?
C2_4 C3_4 H3_4 118.2 . . ?
C3_4 N4_4 C5_4 118.0(5) . . ?
C3_4 N4_4 Pd1_12 121.6(4) . . ?
C5_4 N4_4 Pd1_12 120.2(4) . . ?
C6_4 C5_4 N4_4 122.9(6) . . ?
C6_4 C5_4 H5_4 118.6 . . ?
N4_4 C5_4 H5_4 118.6 . . ?
C5_4 C6_4 C7_4 120.5(6) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C7_4 C6_4 H6_4 119.8 . . ?
C6_4 C7_4 C2_4 117.3(5) . . ?
C6_4 C7_4 C8_4 123.8(5) . . ?
C2_4 C7_4 C8_4 118.7(5) . . ?
C9_4 C8_4 C7_4 120.1(6) . . ?
C9_4 C8_4 H8_4 120.0 . . ?
C7_4 C8_4 H8_4 120.0 . . ?
C8_4 C9_4 C10_4 121.4(5) . . ?
C8_4 C9_4 H9_4 119.3 . . ?
C10_4 C9_4 H9_4 119.3 . . ?
C1_4 C10_4 C9_4 120.6(6) . . ?
C1_4 C10_4 H10_4 119.7 . . ?
C9_4 C10_4 H10_4 119.7 . . ?
C12_4 C11_4 C1_4 175.3(6) . . ?
C11_4 C12_4 C13_4 178.2(6) . . ?
C14_4 C13_4 C25_4 120.6(5) . . ?
C14_4 C13_4 C12_4 120.8(5) . . ?
C25_4 C13_4 C12_4 118.6(5) . . ?
C15_4 C14_4 C13_4 121.8(5) . . ?
C15_4 C14_4 H14_4 119.1 . . ?
C13_4 C14_4 H14_4 119.1 . . ?
C14_4 C15_4 C16_4 118.0(5) . . ?
C14_4 C15_4 H15_4 121.0 . . ?
C16_4 C15_4 H15_4 121.0 . . ?
N17_4 C16_4 C15_4 129.7(5) . . ?
N17_4 C16_4 C24_4 109.3(4) . . ?
C15_4 C16_4 C24_4 121.0(5) . . ?
C16_4 N17_4 C18_4 108.8(4) . . ?
C16_4 N17_4 C17A_4 125.1(5) . . ?
C18_4 N17_4 C17A_4 126.1(6) . . ?
N17_4 C18_4 C19_4 130.6(5) . . ?
N17_4 C18_4 C23_4 108.7(4) . . ?
C19_4 C18_4 C23_4 120.7(5) . . ?
C20_4 C19_4 C18_4 118.5(6) . . ?
C20_4 C19_4 H19_4 120.8 . . ?
C18_4 C19_4 H19_4 120.8 . . ?
C19_4 C20_4 C21_4 121.6(6) . . ?
C19_4 C20_4 H20_4 119.2 . . ?
C21_4 C20_4 H20_4 119.2 . . ?
C22_4 C21_4 C20_4 120.0(5) . . ?
C22_4 C21_4 C26_4 118.9(5) . . ?
C20_4 C21_4 C26_4 121.2(5) . . ?
C23_4 C22_4 C21_4 118.8(5) . . ?
C23_4 C22_4 H22_4 120.6 . . ?
C21_4 C22_4 H22_4 120.6 . . ?
C22_4 C23_4 C18_4 120.5(5) . . ?
C22_4 C23_4 C24_4 132.5(5) . . ?
C18_4 C23_4 C24_4 107.0(4) . . ?
C25_4 C24_4 C16_4 120.6(4) . . ?
C25_4 C24_4 C23_4 133.1(4) . . ?
C16_4 C24_4 C23_4 106.2(4) . . ?
C24_4 C25_4 C13_4 117.9(5) . . ?
C24_4 C25_4 H25_4 121.0 . . ?
C13_4 C25_4 H25_4 121.0 . . ?
C27_4 C26_4 C21_4 176.2(7) . . ?
C26_4 C27_4 C28_4 170.1(7) . . ?
C37_4 C28_4 C29_4 119.0(4) . . ?
C37_4 C28_4 C27_4 123.2(5) . . ?
C29_4 C28_4 C27_4 117.6(5) . . ?
C30_4 C29_4 C34_4 117.5(4) . . ?
C30_4 C29_4 C28_4 122.4(4) . . ?
C34_4 C29_4 C28_4 120.1(4) . . ?
N31_4 C30_4 C29_4 123.6(5) . . ?
N31_4 C30_4 H30_4 118.2 . . ?
C29_4 C30_4 H30_4 118.2 . . ?
C30_4 N31_4 C32_4 118.5(5) . . ?
C30_4 N31_4 Pd2_12 119.9(3) . . ?
C32_4 N31_4 Pd2_12 121.5(4) . . ?
C33_4 C32_4 N31_4 122.2(5) . . ?
C33_4 C32_4 H32_4 118.9 . . ?
N31_4 C32_4 H32_4 118.9 . . ?
C32_4 C33_4 C34_4 120.7(5) . . ?
C32_4 C33_4 H33_4 119.7 . . ?
C34_4 C33_4 H33_4 119.7 . . ?
C33_4 C34_4 C35_4 124.6(5) . . ?
C33_4 C34_4 C29_4 117.0(4) . . ?
C35_4 C34_4 C29_4 118.3(5) . . ?
C36_4 C35_4 C34_4 119.9(5) . . ?
C36_4 C35_4 H35_4 120.1 . . ?
C34_4 C35_4 H35_4 120.1 . . ?
C35_4 C36_4 C37_4 122.4(5) . . ?
C35_4 C36_4 H36_4 118.8 . . ?
C37_4 C36_4 H36_4 118.8 . . ?
C28_4 C37_4 C36_4 119.9(5) . . ?
C28_4 C37_4 H37_4 120.1 . . ?
C36_4 C37_4 H37_4 120.1 . . ?
N17_4 C17A_4 C17B_4 110.7(7) . . ?
N17_4 C17A_4 H17A_4 109.5 . . ?
C17B_4 C17A_4 H17A_4 109.5 . . ?
N17_4 C17A_4 H17B_4 109.5 . . ?
C17B_4 C17A_4 H17B_4 109.5 . . ?
H17A_4 C17A_4 H17B_4 108.1 . . ?
C17C_4 C17B_4 C17A_4 110.6(10) . . ?
C17C_4 C17B_4 H17C_4 109.5 . . ?
C17A_4 C17B_4 H17C_4 109.5 . . ?
C17C_4 C17B_4 H17D_4 109.5 . . ?
C17A_4 C17B_4 H17D_4 109.5 . . ?
H17C_4 C17B_4 H17D_4 108.1 . . ?
C17D_4 C17C_4 C17B_4 119.2(13) . . ?
C17D_4 C17C_4 H17E_4 107.5 . . ?
C17B_4 C17C_4 H17E_4 107.5 . . ?
C17D_4 C17C_4 H17F_4 107.5 . . ?
C17B_4 C17C_4 H17F_4 107.5 . . ?
H17E_4 C17C_4 H17F_4 107.0 . . ?
C17C_4 C17D_4 C17E_4 113.4(14) . . ?
C17C_4 C17D_4 H17G_4 108.9 . . ?
C17E_4 C17D_4 H17G_4 108.9 . . ?
C17C_4 C17D_4 H17H_4 108.9 . . ?
C17E_4 C17D_4 H17H_4 108.9 . . ?
H17G_4 C17D_4 H17H_4 107.7 . . ?
C17F_4 C17E_4 C17D_4 119.0(17) . . ?
C17F_4 C17E_4 H17I_4 107.6 . . ?
C17D_4 C17E_4 H17I_4 107.6 . . ?
C17F_4 C17E_4 H17J_4 107.6 . . ?
C17D_4 C17E_4 H17J_4 107.6 . . ?
H17I_4 C17E_4 H17J_4 107.0 . . ?
C17E_4 C17F_4 H17K_4 109.5 . . ?
C17E_4 C17F_4 H17L_4 109.5 . . ?
H17K_4 C17F_4 H17L_4 109.5 . . ?
C17E_4 C17F_4 H17M_4 109.5 . . ?
H17K_4 C17F_4 H17M_4 109.5 . . ?
H17L_4 C17F_4 H17M_4 109.5 . . ?
F7_5 P1_5 F5_5 90.2(11) . . ?
F7_5 P1_5 F4_5 92.0(10) . . ?
F5_5 P1_5 F4_5 91.9(10) . . ?
F7_5 P1_5 F2_5 88.5(9) . . ?
F5_5 P1_5 F2_5 88.9(10) . . ?
F4_5 P1_5 F2_5 179.0(14) . . ?
F7_5 P1_5 F6_5 176.8(14) . . ?
F5_5 P1_5 F6_5 92.4(11) . . ?
F4_5 P1_5 F6_5 89.6(9) . . ?
F2_5 P1_5 F6_5 89.9(10) . . ?
F7_5 P1_5 F3_5 90.9(11) . . ?
F5_5 P1_5 F3_5 177.7(14) . . ?
F4_5 P1_5 F3_5 90.1(10) . . ?
F2_5 P1_5 F3_5 89.1(10) . . ?
F6_5 P1_5 F3_5 86.4(10) . . ?
F7_6 P1_6 F5_6 86.0(9) . . ?
F7_6 P1_6 F3_6 92.1(10) . . ?
F5_6 P1_6 F3_6 177.4(13) . . ?
F7_6 P1_6 F6_6 179.7(14) . . ?
F5_6 P1_6 F6_6 93.7(10) . . ?
F3_6 P1_6 F6_6 88.1(9) . . ?
F7_6 P1_6 F4_6 90.3(9) . . ?
F5_6 P1_6 F4_6 91.1(10) . . ?
F3_6 P1_6 F4_6 90.7(9) . . ?
F6_6 P1_6 F4_6 89.6(9) . . ?
F7_6 P1_6 F2_6 90.0(9) . . ?
F5_6 P1_6 F2_6 89.9(9) . . ?
F3_6 P1_6 F2_6 88.3(9) . . ?
F6_6 P1_6 F2_6 90.1(9) . . ?
F4_6 P1_6 F2_6 178.9(13) . . ?
F2_7 P1_7 F6_7 93.1(5) . . ?
F2_7 P1_7 F5_7 95.7(5) . . ?
F6_7 P1_7 F5_7 93.0(4) . . ?
F2_7 P1_7 F3_7 84.6(4) . . ?
F6_7 P1_7 F3_7 91.1(4) . . ?
F5_7 P1_7 F3_7 175.9(4) . . ?
F2_7 P1_7 F4_7 179.0(5) . . ?
F6_7 P1_7 F4_7 86.9(4) . . ?
F5_7 P1_7 F4_7 85.3(4) . . ?
F3_7 P1_7 F4_7 94.3(4) . . ?
F2_7 P1_7 F7_7 91.1(4) . . ?
F6_7 P1_7 F7_7 174.5(5) . . ?
F5_7 P1_7 F7_7 90.2(4) . . ?
F3_7 P1_7 F7_7 85.7(4) . . ?
F4_7 P1_7 F7_7 88.8(4) . . ?
F2_8 P1_8 F5_8 89.9(6) . . ?
F2_8 P1_8 F3_8 88.7(6) . . ?
F5_8 P1_8 F3_8 178.6(7) . . ?
F2_8 P1_8 F6_8 88.8(6) . . ?
F5_8 P1_8 F6_8 90.4(7) . . ?
F3_8 P1_8 F6_8 89.5(6) . . ?
F2_8 P1_8 F4_8 177.7(6) . . ?
F5_8 P1_8 F4_8 91.5(6) . . ?
F3_8 P1_8 F4_8 89.8(6) . . ?
F6_8 P1_8 F4_8 89.5(5) . . ?
F2_8 P1_8 F7_8 92.2(7) . . ?
F5_8 P1_8 F7_8 94.1(9) . . ?
F3_8 P1_8 F7_8 86.0(9) . . ?
F6_8 P1_8 F7_8 175.4(9) . . ?
F4_8 P1_8 F7_8 89.5(7) . . ?
F7_9 P1_9 F5_9 89.7(11) . . ?
F7_9 P1_9 F2_9 96.0(10) . . ?
F5_9 P1_9 F2_9 90.6(11) . . ?
F7_9 P1_9 F3_9 91.7(10) . . ?
F5_9 P1_9 F3_9 177.7(12) . . ?
F2_9 P1_9 F3_9 87.5(9) . . ?
F7_9 P1_9 F6_9 176.7(13) . . ?
F5_9 P1_9 F6_9 88.0(12) . . ?
F2_9 P1_9 F6_9 86.4(10) . . ?
F3_9 P1_9 F6_9 90.7(10) . . ?
F7_9 P1_9 F4_9 89.7(10) . . ?
F5_9 P1_9 F4_9 89.9(12) . . ?
F2_9 P1_9 F4_9 174.3(11) . . ?
F3_9 P1_9 F4_9 91.9(10) . . ?
F6_9 P1_9 F4_9 88.0(11) . . ?
F3_10 P1_10 F7_10 98.7(6) . . ?
F3_10 P1_10 F4_10 98.4(6) . . ?
F7_10 P1_10 F4_10 99.8(6) . . ?
F3_10 P1_10 F2_10 92.6(5) . . ?
F7_10 P1_10 F2_10 87.3(6) . . ?
F4_10 P1_10 F2_10 165.8(6) . . ?
F3_10 P1_10 F5_10 172.6(7) . . ?
F7_10 P1_10 F5_10 88.1(5) . . ?
F4_10 P1_10 F5_10 83.3(5) . . ?
F2_10 P1_10 F5_10 84.7(5) . . ?
F3_10 P1_10 F6_10 91.3(6) . . ?
F7_10 P1_10 F6_10 166.8(7) . . ?
F4_10 P1_10 F6_10 87.2(5) . . ?
F2_10 P1_10 F6_10 83.6(6) . . ?
F5_10 P1_10 F6_10 81.6(6) . . ?
C2_11 O1_11 C5_11 114.2(11) . . ?
C4_11 C2_11 O1_11 132.7(15) . . ?
C4_11 C2_11 C3_11 112.4(13) . . ?
O1_11 C2_11 C3_11 105.6(10) . . ?
C4_11 C2_11 H2_11 100.1 . . ?
O1_11 C2_11 H2_11 100.1 . . ?
C3_11 C2_11 H2_11 100.1 . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
O1_11 C5_11 C7_11 124.7(17) . . ?
O1_11 C5_11 C6_11 104.5(12) . . ?
C7_11 C5_11 C6_11 105.3(15) . . ?
O1_11 C5_11 H5_11 107.1 . . ?
C7_11 C5_11 H5_11 107.1 . . ?
C6_11 C5_11 H5_11 107.1 . . ?
C5_11 C6_11 H6A_11 109.5 . . ?
C5_11 C6_11 H6B_11 109.5 . . ?
H6A_11 C6_11 H6B_11 109.5 . . ?
C5_11 C6_11 H6C_11 109.5 . . ?
H6A_11 C6_11 H6C_11 109.5 . . ?
H6B_11 C6_11 H6C_11 109.5 . . ?
C5_11 C7_11 H7A_11 109.5 . . ?
C5_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C5_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.113



