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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sl127
_database_code_depnum_ccdc_archive 'CCDC 1053080'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_sl127               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.839 Note  
RESPONSE: Highly instable and poorly diffracting crystals made collection
of high resolution data impossible.

;
_vrf_PLAT088_sl127               
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.92 Note  
RESPONSE: Highly instable and poorly diffracting crystals made collection
of high resolution data impossible.

;
_vrf_PLAT201_sl127               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         16 Report
RESPONSE: Data quality is unsufficient for refining all atoms anisotropically.
;
_vrf_PLAT602_sl127               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Highly disordered solvent areas were treated with SQUEEZE.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.96(3)
_cell_angle_beta                 108.19(3)
_cell_angle_gamma                96.25(3)
_cell_formula_units_Z            2
_cell_length_a                   19.202(4)
_cell_length_b                   20.734(4)
_cell_length_c                   24.321(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     9090(4)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176.50 H153.40 B2 F8 N12 Na0 O8 Pd2 S2'
_chemical_formula_weight         3021.04
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        SL_127
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.97896
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32793
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        24.196
_diffrn_reflns_theta_max         24.196
_diffrn_reflns_theta_min         1.221
_diffrn_source                   ?
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             3133
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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. 
;
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.075
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1906
_refine_ls_number_reflns         9379
_refine_ls_number_restraints     5839
_refine_ls_restrained_S_all      1.253
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.3096
_refine_ls_wR_factor_ref         0.3285
_refine_ls_weighting_details     
;w=1/[σ²(Fo²)+(0.2000P)²
] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          SQUEEZE
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6606
_reflns_number_total             9379
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_shelx_SHELXL_version_number     2014/7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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. 
;
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0076 0.0035
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
N N 0.0139 0.0070
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
O O 0.0226 0.0127
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
F F 0.0343 0.0213
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
S S 0.2033 0.2375
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Pd Pd -0.3915 1.8127
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
B B 0.0036 0.0015
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Na Na 0.0670 0.0504
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.86699(3) 0.71147(3) 0.95224(2) 0.1399(2) Uani 1 1 d . U . . .
B1 B 0.8840(3) 0.6498(3) 0.7863(2) 0.2625(11) Uani 1 1 d D U . . .
F2 F 0.9113(3) 0.7117(2) 0.81029(19) 0.2820(15) Uani 1 1 d D U . . .
F1 F 0.8094(2) 0.6428(3) 0.76698(19) 0.2825(18) Uani 1 1 d D U . . .
F3 F 0.9097(2) 0.6368(2) 0.74216(15) 0.2302(12) Uani 1 1 d D U . . .
F4 F 0.9061(3) 0.6106(2) 0.82712(17) 0.2718(14) Uani 1 1 d D U . . .
B2 B 0.6567(3) 0.9057(3) 0.6878(2) 0.211(6) Uiso 0.487(3) 1 d D U P A 1
F5 F 0.6918(3) 0.9593(3) 0.6819(3) 0.229(4) Uani 0.487(3) 1 d D U P A 1
F6 F 0.6568(3) 0.9066(3) 0.7403(2) 0.245(4) Uani 0.487(3) 1 d D U P A 1
F7 F 0.5899(3) 0.8999(4) 0.6533(3) 0.237(4) Uani 0.487(3) 1 d D U P A 1
F8 F 0.6870(3) 0.8575(3) 0.6759(3) 0.245(4) Uani 0.487(3) 1 d D U P A 1
B3 B 0.6299(3) 0.8679(2) 0.6839(2) 0.221(6) Uiso 0.513(3) 1 d D U P A 2
F9 F 0.6046(4) 0.8013(2) 0.6718(3) 0.269(5) Uani 0.513(3) 1 d D U P A 2
F10 F 0.6111(3) 0.8924(3) 0.73164(17) 0.228(3) Uani 0.513(3) 1 d D U P A 2
F11 F 0.5970(4) 0.9000(3) 0.6354(2) 0.253(5) Uani 0.513(3) 1 d D U P A 2
F12 F 0.7066(2) 0.8775(4) 0.6976(3) 0.248(4) Uani 0.513(3) 1 d D U P A 2
Pd2 Pd 0.68243(3) 0.84413(3) 1.53990(2) 0.1427(2) Uani 1 1 d . U . . .
C1G C 0.74390(18) 0.77373(14) 1.28854(16) 0.1428(14) Uani 1 1 d D U . . .
H1G H 0.6954 0.7519 1.2685 0.171 Uiso 1 1 calc R U . . .
S1G S 0.69418(11) 0.78492(11) 1.38170(8) 0.1886(7) Uani 1 1 d D U . . .
O1G O 0.6798(3) 0.7166(2) 1.3835(2) 0.2271(15) Uani 1 1 d D U . . .
C2G C 0.76421(18) 0.79627(12) 1.34736(15) 0.1682(12) Uani 1 1 d D U . . .
O2G O 0.7219(2) 0.8201(2) 1.43666(17) 0.1869(13) Uani 1 1 d D U . . .
S2G S 0.79557(12) 0.74525(12) 1.09708(9) 0.2053(7) Uani 1 1 d D U . . .
C10G C 0.9141(2) 0.8322(4) 1.25616(18) 0.2186(13) Uani 1 1 d D U . . .
C3G C 0.8341(2) 0.8292(2) 1.37590(16) 0.1900(16) Uani 1 1 d D U . . .
H3G H 0.8474 0.8450 1.4159 0.228 Uiso 1 1 calc R U . . .
O3G O 0.6286(2) 0.8077(2) 1.34546(19) 0.1995(13) Uani 1 1 d D U . . .
C5G C 0.86544(18) 0.8170(3) 1.28761(12) 0.1879(13) Uani 1 1 d D U . . .
O5G O 0.7333(2) 0.7737(3) 1.0686(2) 0.2335(13) Uani 1 1 d D U . . .
C4G C 0.8847(2) 0.8393(4) 1.34654(17) 0.2231(16) Uani 1 1 d D U . . .
O4G O 0.8526(2) 0.7523(3) 1.07502(19) 0.2248(14) Uani 1 1 d D U . . .
C6G C 0.79591(17) 0.7836(3) 1.25921(11) 0.1412(12) Uani 1 1 d D U . . .
O6G O 0.7689(3) 0.6764(2) 1.0931(2) 0.2586(17) Uani 1 1 d D U . . .
C9G C 0.8956(2) 0.8073(3) 1.19853(17) 0.2060(14) Uani 1 1 d D U . . .
H9G H 0.9300 0.8148 1.1780 0.247 Uiso 1 1 calc R U . . .
C7G C 0.7761(2) 0.7619(3) 1.19985(17) 0.1521(15) Uani 1 1 d D U . . .
H7G H 0.7274 0.7408 1.1796 0.183 Uiso 1 1 calc R U . . .
O7G O 0.9548(3) 0.8740(5) 1.3784(3) 0.352(2) Uani 1 1 d . U . . .
C8G C 0.8264(2) 0.7710(3) 1.17069(16) 0.1694(12) Uani 1 1 d D U . . .
O8G O 0.9799(3) 0.8756(4) 1.2810(2) 0.2748(18) Uani 1 1 d . U . . .
C1_1 C 0.7272(2) 0.7442(2) 1.6170(2) 0.1636(13) Uani 1 1 d D U . . .
H1_1 H 0.6921 0.7597 1.6330 0.196 Uiso 1 1 calc R U . . .
C43_1 C 1.4251(8) 0.6262(7) 1.6191(4) 0.524(15) Uiso 0.776(7) 1 d D U P . .
H43A_1 H 1.4142 0.6191 1.6552 0.786 Uiso 0.7761 1 calc . U P . .
H43B_1 H 1.4351 0.6731 1.6169 0.786 Uiso 0.7761 1 calc . U P . .
H43C_1 H 1.4686 0.6056 1.6187 0.786 Uiso 0.7761 1 calc . U P . .
C42_1 C 1.3616(4) 0.5972(4) 1.5691(3) 0.655(14) Uiso 0.776(7) 1 d D U P . .
H42A_1 H 1.3409 0.6332 1.5474 0.786 Uiso 0.776(7) 1 calc R U P . .
H42B_1 H 1.3232 0.5767 1.5842 0.786 Uiso 0.776(7) 1 calc R U P . .
C38_1 C 1.1631(3) 0.4982(3) 1.4503(2) 0.1789(18) Uani 1 1 d D U . . .
H40C_1 H 1.1400 0.4721 1.4743 0.215 Uiso 1 1 calc R U . . .
H40D_1 H 1.1680 0.4687 1.4183 0.215 Uiso 1 1 calc R U . . .
C39_1 C 1.2363(3) 0.5336(4) 1.4864(4) 0.280(4) Uani 0.776(7) 1 d D U P . .
H39_1 H 1.2404 0.5766 1.5044 0.336 Uiso 0.776(7) 1 calc R U P . .
C41_1 C 1.3735(4) 0.5478(5) 1.5268(4) 0.614(12) Uiso 0.776(7) 1 d D U P . .
H41A_1 H 1.4120 0.5220 1.5479 0.736 Uiso 0.776(7) 1 calc R U P . .
H41B_1 H 1.3919 0.5704 1.4984 0.736 Uiso 0.776(7) 1 calc R U P . .
C40_1 C 1.3019(3) 0.5011(4) 1.4937(5) 0.387(7) Uiso 0.776(7) 1 d D U P . .
H40A_1 H 1.3038 0.4851 1.4549 0.465 Uiso 0.776(7) 1 calc R U P . .
H40B_1 H 1.2985 0.4629 1.5154 0.465 Uiso 0.776(7) 1 calc R U P . .
N1_1 N 0.7375(3) 0.7689(2) 1.57257(19) 0.1474(10) Uani 1 1 d . U . . .
N2_1 N 0.9358(2) 0.6606(2) 0.9872(2) 0.1474(11) Uani 1 1 d . U . . .
N3_1 N 1.1172(2) 0.5517(2) 1.42620(15) 0.1520(10) Uani 1 1 d D U . . .
C37_1 C 1.2341(3) 0.8791(2) 1.4188(3) 0.2903(16) Uani 1 1 d D U . . .
H37A_1 H 1.2398 0.9129 1.4513 0.348 Uiso 1 1 calc R U . . .
H37B_1 H 1.2619 0.8975 1.3940 0.348 Uiso 1 1 calc R U . . .
C36_1 C 1.2677(2) 0.8197(2) 1.4436(2) 0.2641(14) Uani 1 1 d D U . . .
H36_1 H 1.3219 0.8310 1.4651 0.317 Uiso 1 1 calc R U . . .
C35_1 C 1.1537(3) 0.8637(2) 1.3833(2) 0.2625(13) Uani 1 1 d D U . . .
H35_1 H 1.1341 0.9031 1.3660 0.315 Uiso 1 1 calc R U . . .
C34_1 C 1.2528(2) 0.7640(3) 1.3939(2) 0.2307(13) Uani 1 1 d D U . . .
H34A_1 H 1.2791 0.7771 1.3664 0.277 Uiso 1 1 calc R U . . .
H34B_1 H 1.2714 0.7243 1.4102 0.277 Uiso 1 1 calc R U . . .
C33_1 C 1.1446(4) 0.8089(2) 1.33674(19) 0.2339(15) Uani 1 1 d D U . . .
H33A_1 H 1.0917 0.7982 1.3132 0.281 Uiso 1 1 calc R U . . .
H33B_1 H 1.1726 0.8229 1.3106 0.281 Uiso 1 1 calc R U . . .
C32_1 C 1.2251(3) 0.7984(4) 1.48422(19) 0.2690(16) Uani 1 1 d D U . . .
H32A_1 H 1.2451 0.7605 1.5031 0.323 Uiso 1 1 calc R U . . .
H32B_1 H 1.2318 0.8344 1.5151 0.323 Uiso 1 1 calc R U . . .
C31_1 C 1.1171(2) 0.8420(2) 1.4274(2) 0.2439(12) Uani 1 1 d D U . . .
H31A_1 H 1.1284 0.8772 1.4598 0.293 Uiso 1 1 calc R U . . .
H31B_1 H 1.0627 0.8338 1.4086 0.293 Uiso 1 1 calc R U . . .
C30_1 C 1.1720(2) 0.7499(2) 1.36286(18) 0.2042(12) Uani 1 1 d D U . . .
H30_1 H 1.1630 0.7140 1.3308 0.245 Uiso 1 1 calc R U . . .
C29_1 C 1.1444(2) 0.7802(2) 1.45134(19) 0.2115(12) Uani 1 1 d D U . . .
H29_1 H 1.1177 0.7655 1.4786 0.254 Uiso 1 1 calc R U . . .
C28_1 C 1.1305(2) 0.7281(2) 1.4030(2) 0.1644(11) Uani 1 1 d D U . . .
C27_1 C 1.0528(3) 0.62788(17) 1.28944(16) 0.1527(17) Uani 1 1 d D U . . .
H27_1 H 1.0356 0.6676 1.2776 0.183 Uiso 1 1 calc R U . . .
C26_1 C 1.0513(3) 0.5783(2) 1.24833(14) 0.1569(17) Uani 1 1 d D U . . .
C25_1 C 1.0682(3) 0.51753(19) 1.26513(16) 0.1638(19) Uani 1 1 d D U . . .
H25_1 H 1.0647 0.4826 1.2365 0.197 Uiso 1 1 calc R U . . .
C24_1 C 1.0900(3) 0.50801(18) 1.32317(16) 0.167(2) Uani 1 1 d D U . . .
H24_1 H 1.1004 0.4662 1.3344 0.201 Uiso 1 1 calc R U . . .
C23_1 C 1.0970(2) 0.55952(18) 1.36571(13) 0.1571(16) Uani 1 1 d D U . . .
C22_1 C 1.0796(2) 0.61996(17) 1.34871(14) 0.1453(14) Uani 1 1 d D U . . .
C21_1 C 1.0875(3) 0.6714(3) 1.3955(3) 0.1483(11) Uani 1 1 d . U . . .
C20_1 C 1.0588(2) 0.64580(17) 1.44283(15) 0.1426(10) Uani 1 1 d D U . . .
C19_1 C 1.08067(19) 0.58621(19) 1.45845(14) 0.1431(10) Uani 1 1 d D U . . .
C18_1 C 1.0672(2) 0.56198(19) 1.50673(16) 0.1504(12) Uani 1 1 d D U . . .
H18_1 H 1.0899 0.5259 1.5226 0.180 Uiso 1 1 calc R U . . .
C17_1 C 1.02092(18) 0.59058(17) 1.53138(15) 0.1480(12) Uani 1 1 d D U . . .
H17_1 H 1.0100 0.5728 1.5632 0.178 Uiso 1 1 calc R U . . .
C16_1 C 0.99010(18) 0.64485(18) 1.51044(15) 0.1364(11) Uani 1 1 d D U . . .
C15_1 C 1.00769(17) 0.67217(18) 1.46540(14) 0.1368(11) Uani 1 1 d D U . . .
H15_1 H 0.9854 0.7085 1.4498 0.164 Uiso 1 1 calc R U . . .
C14_1 C 1.0295(4) 0.5885(4) 1.1875(2) 0.174(2) Uani 1 1 d D U . . .
C13_1 C 1.0166(4) 0.5981(4) 1.1378(2) 0.184(2) Uani 1 1 d D U . . .
C12_1 C 0.9544(2) 0.6474(2) 1.0466(2) 0.1608(14) Uani 1 1 d D U . . .
H12_1 H 0.9305 0.6703 1.0691 0.193 Uiso 1 1 calc R U . . .
C11_1 C 1.0020(3) 0.6062(3) 1.07665(17) 0.1799(15) Uani 1 1 d D U . . .
C10_1 C 1.0416(3) 0.5742(3) 1.04681(18) 0.2153(15) Uani 1 1 d D U . . .
H10_1 H 1.0762 0.5466 1.0653 0.258 Uiso 1 1 calc R U . . .
C9_1 C 1.0281(3) 0.5844(3) 0.9882(2) 0.2232(15) Uani 1 1 d D U . . .
H9_1 H 1.0521 0.5628 0.9651 0.268 Uiso 1 1 calc R U . . .
C8_1 C 0.9788(3) 0.6269(3) 0.9654(2) 0.1993(14) Uani 1 1 d D U . . .
H8_1 H 0.9745 0.6336 0.9263 0.239 Uiso 1 1 calc R U . . .
C7_1 C 0.93478(19) 0.6684(2) 1.53206(17) 0.1487(14) Uani 1 1 d D U . . .
C6_1 C 0.88541(19) 0.6830(2) 1.54851(17) 0.1514(14) Uani 1 1 d D U . . .
C5_1 C 0.7892(2) 0.75067(18) 1.55046(17) 0.1360(11) Uani 1 1 d D U . . .
H5_1 H 0.7975 0.7713 1.5189 0.163 Uiso 1 1 calc R U . . .
C4_1 C 0.8305(2) 0.7024(2) 1.57300(17) 0.1434(11) Uani 1 1 d D U . . .
C3_1 C 0.8189(2) 0.6736(2) 1.61968(15) 0.1746(13) Uani 1 1 d D U . . .
H3_1 H 0.8460 0.6400 1.6360 0.210 Uiso 1 1 calc R U . . .
C2_1 C 0.7661(2) 0.6956(2) 1.64168(19) 0.1751(14) Uani 1 1 d D U . . .
H2_1 H 0.7568 0.6772 1.6738 0.210 Uiso 1 1 calc R U . . .
C1_2 C 0.8136(2) 0.9191(2) 1.6265(2) 0.1617(17) Uani 1 1 d D U . . .
H1_2 H 0.7950 0.8989 1.6539 0.194 Uiso 1 1 calc R U . . .
C43_2 C 0.7874(5) 1.3007(6) 1.3721(4) 0.337(8) Uiso 0.764(7) 1 d D U P . .
H43A_2 H 0.7794 1.2815 1.4057 0.506 Uiso 0.7638 1 calc . U P . .
H43B_2 H 0.7395 1.3030 1.3428 0.506 Uiso 0.7638 1 calc . U P . .
H43C_2 H 0.8149 1.3447 1.3845 0.506 Uiso 0.7638 1 calc . U P . .
C42_2 C 0.8310(5) 1.2590(6) 1.3463(3) 0.395(9) Uiso 0.764(7) 1 d D U P . .
H42A_2 H 0.8816 1.2622 1.3742 0.473 Uiso 0.764(7) 1 calc R U P . .
H42B_2 H 0.8079 1.2130 1.3412 0.473 Uiso 0.764(7) 1 calc R U P . .
C38_2 C 1.0207(3) 1.2236(3) 1.2994(3) 0.183(2) Uani 1 1 d D U . . .
H39C_2 H 1.0702 1.2392 1.3022 0.219 Uiso 1 1 calc R U . . .
C41_2 C 0.8361(3) 1.2765(6) 1.2902(3) 0.409(9) Uiso 0.764(7) 1 d D U P . .
H41A_2 H 0.8515 1.3242 1.2942 0.491 Uiso 0.764(7) 1 calc R U P . .
H41B_2 H 0.7859 1.2672 1.2613 0.491 Uiso 0.764(7) 1 calc R U P . .
C40_2 C 0.8875(3) 1.2436(5) 1.2658(3) 0.240(4) Uiso 0.764(7) 1 d D U P . .
H40A_2 H 0.8778 1.1958 1.2668 0.288 Uiso 0.764(7) 1 calc R U P . .
H40B_2 H 0.8773 1.2517 1.2246 0.288 Uiso 0.764(7) 1 calc R U P . .
C39_2 C 0.9661(3) 1.2669(4) 1.2983(5) 0.260(4) Uani 0.764(7) 1 d D U P . .
H39_2 H 0.9806 1.3097 1.3183 0.312 Uiso 0.764(7) 1 calc R U P . .
N1_2 N 0.7754(2) 0.9025(2) 1.56892(18) 0.1392(11) Uani 1 1 d . U . . .
N2_2 N 0.9431(2) 0.7898(2) 0.97051(18) 0.1371(11) Uani 1 1 d . U . . .
N3_2 N 0.9935(2) 1.1531(2) 1.29573(15) 0.1632(12) Uani 1 1 d D U . . .
C6_2 C 0.9008(2) 1.0038(2) 1.50827(15) 0.1383(15) Uani 1 1 d D U . . .
C37_2 C 0.6266(2) 0.9978(2) 1.1637(2) 0.1623(15) Uani 1 1 d D U . . .
H37A_2 H 0.6020 0.9882 1.1212 0.195 Uiso 1 1 calc R U . . .
H37B_2 H 0.5877 0.9989 1.1825 0.195 Uiso 1 1 calc R U . . .
C36_2 C 0.6749(2) 1.0630(2) 1.17715(18) 0.1722(12) Uani 1 1 d D U . . .
H36_2 H 0.6436 1.0974 1.1617 0.207 Uiso 1 1 calc R U . . .
C35_2 C 0.6736(2) 0.9444(2) 1.18619(17) 0.1556(12) Uani 1 1 d D U . . .
H35_2 H 0.6418 0.9010 1.1773 0.187 Uiso 1 1 calc R U . . .
C34_2 C 0.7341(2) 1.0619(2) 1.14853(18) 0.1806(12) Uani 1 1 d D U . . .
H34A_2 H 0.7111 1.0525 1.1058 0.217 Uiso 1 1 calc R U . . .
H34B_2 H 0.7655 1.1049 1.1571 0.217 Uiso 1 1 calc R U . . .
C33_2 C 0.7349(2) 0.9430(2) 1.15928(19) 0.1549(11) Uani 1 1 d D U . . .
H33A_2 H 0.7667 0.9099 1.1759 0.186 Uiso 1 1 calc R U . . .
H33B_2 H 0.7134 0.9310 1.1167 0.186 Uiso 1 1 calc R U . . .
C32_2 C 0.7105(3) 1.0790(2) 1.24141(18) 0.1735(12) Uani 1 1 d D U . . .
H32A_2 H 0.6722 1.0815 1.2605 0.208 Uiso 1 1 calc R U . . .
H32B_2 H 0.7423 1.1218 1.2499 0.208 Uiso 1 1 calc R U . . .
C31_2 C 0.7110(3) 0.9598(2) 1.25189(16) 0.1451(12) Uani 1 1 d D U . . .
H31A_2 H 0.6731 0.9591 1.2717 0.174 Uiso 1 1 calc R U . . .
H31B_2 H 0.7434 0.9266 1.2668 0.174 Uiso 1 1 calc R U . . .
C30_2 C 0.7805(2) 1.0098(2) 1.17193(16) 0.1596(12) Uani 1 1 d D U . . .
H30_2 H 0.8196 1.0089 1.1528 0.191 Uiso 1 1 calc R U . . .
C29_2 C 0.7563(2) 1.0266(2) 1.26396(16) 0.1492(11) Uani 1 1 d D U . . .
H29_2 H 0.7794 1.0370 1.3071 0.179 Uiso 1 1 calc R U . . .
C28_2 C 0.8180(2) 1.0243(3) 1.23692(18) 0.1463(14) Uani 1 1 d D U . . .
C27_2 C 0.9540(2) 1.0072(2) 1.19131(17) 0.1482(12) Uani 1 1 d D U . . .
H27_2 H 0.9229 0.9664 1.1818 0.178 Uiso 1 1 calc R U . . .
C26_2 C 1.0041(2) 1.0208(2) 1.16192(16) 0.1649(12) Uani 1 1 d D U . . .
C25_2 C 1.0498(2) 1.0806(2) 1.17620(17) 0.1715(14) Uani 1 1 d D U . . .
H25_2 H 1.0835 1.0909 1.1556 0.206 Uiso 1 1 calc R U . . .
C24_2 C 1.0466(2) 1.12481(19) 1.21999(17) 0.1600(13) Uani 1 1 d D U . . .
H24_2 H 1.0791 1.1648 1.2304 0.192 Uiso 1 1 calc R U . . .
C23_2 C 0.9953(2) 1.11062(18) 1.24905(14) 0.1523(11) Uani 1 1 d D U . . .
C22_2 C 0.94837(19) 1.05141(18) 1.23393(14) 0.1384(11) Uani 1 1 d D U . . .
C21_2 C 0.8905(3) 1.0413(3) 1.2637(2) 0.1352(14) Uani 1 1 d . U . . .
C20_2 C 0.9234(2) 1.06779(19) 1.32695(13) 0.1394(14) Uani 1 1 d D U . . .
C19_2 C 0.9732(2) 1.1254(2) 1.34083(13) 0.1421(13) Uani 1 1 d D U . . .
C18_2 C 1.0025(3) 1.1529(2) 1.39855(16) 0.1511(17) Uani 1 1 d D U . . .
H18_2 H 1.0354 1.1927 1.4082 0.181 Uiso 1 1 calc R U . . .
C17_2 C 0.9840(2) 1.12232(18) 1.44228(14) 0.1522(16) Uani 1 1 d D U . . .
H17_2 H 1.0031 1.1417 1.4815 0.183 Uiso 1 1 calc R U . . .
C16_2 C 0.9375(2) 1.06320(19) 1.42813(14) 0.1438(14) Uani 1 1 d D U . . .
C15_2 C 0.9096(2) 1.03585(19) 1.37087(13) 0.1419(16) Uani 1 1 d D U . . .
H15_2 H 0.8802 0.9942 1.3617 0.170 Uiso 1 1 calc R U . . .
C14_2 C 1.0062(3) 0.9735(3) 1.1158(2) 0.1708(16) Uani 1 1 d D U . . .
C13_2 C 1.0092(3) 0.9356(3) 1.0765(2) 0.1567(16) Uani 1 1 d D U . . .
C12_2 C 0.9549(2) 0.8335(2) 1.01498(19) 0.1401(13) Uani 1 1 d D U . . .
H12_2 H 0.9263 0.8262 1.0401 0.168 Uiso 1 1 calc R U . . .
C11_2 C 1.0054(2) 0.8894(2) 1.02821(17) 0.1498(13) Uani 1 1 d D U . . .
C10_2 C 1.0468(2) 0.9041(2) 0.99228(17) 0.1576(14) Uani 1 1 d D U . . .
H10_2 H 1.0795 0.9438 0.9990 0.189 Uiso 1 1 calc R U . . .
C9_2 C 1.0381(2) 0.8577(2) 0.94569(19) 0.1635(15) Uani 1 1 d D U . . .
H9_2 H 1.0664 0.8645 0.9203 0.196 Uiso 1 1 calc R U . . .
C8_2 C 0.9888(3) 0.8022(2) 0.9365(2) 0.1527(13) Uani 1 1 d D U . . .
H8_2 H 0.9854 0.7705 0.9053 0.183 Uiso 1 1 calc R U . . .
C7_2 C 0.9184(2) 1.0305(2) 1.47276(15) 0.1468(15) Uani 1 1 d D U . . .
C5_2 C 0.8072(2) 0.9320(2) 1.53322(18) 0.1430(14) Uani 1 1 d D U . . .
H5_2 H 0.7827 0.9223 1.4925 0.172 Uiso 1 1 calc R U . . .
C4_2 C 0.8726(2) 0.9753(2) 1.55072(16) 0.1352(14) Uani 1 1 d D U . . .
C3_2 C 0.9079(2) 0.9930(3) 1.60969(13) 0.1702(18) Uani 1 1 d D U . . .
H3_2 H 0.9512 1.0242 1.6234 0.204 Uiso 1 1 calc R U . . .
C2_2 C 0.8777(2) 0.9635(3) 1.64796(19) 0.185(2) Uani 1 1 d D U . . .
H2_2 H 0.9009 0.9737 1.6888 0.222 Uiso 1 1 calc R U . . .
C1_3 C 0.6249(2) 0.9717(2) 1.54081(18) 0.1456(15) Uani 1 1 d D U . . .
H1_3 H 0.6417 0.9718 1.5819 0.175 Uiso 1 1 calc R U . . .
C43_3 C 0.3262(5) 0.8299(5) 1.1879(3) 0.79(3) Uiso 0.632(5) 1 d D U P . .
H43A_3 H 0.3144 0.8000 1.2142 1.188 Uiso 0.6319 1 calc . U P . .
H43B_3 H 0.3320 0.8750 1.2052 1.188 Uiso 0.6319 1 calc . U P . .
H43C_3 H 0.3723 0.8211 1.1814 1.188 Uiso 0.6319 1 calc . U P . .
C42_3 C 0.2647(6) 0.8199(15) 1.1309(2) 0.732(16) Uiso 0.632(5) 1 d D U P . .
H42A_3 H 0.2362 0.8572 1.1280 0.878 Uiso 0.632(5) 1 calc R U P . .
H42B_3 H 0.2308 0.7800 1.1300 0.878 Uiso 0.632(5) 1 calc R U P . .
C38_3 C 0.3248(2) 0.9502(3) 1.0341(2) 0.1737(19) Uani 1 1 d D U . . .
H39A_3 H 0.3048 0.9710 1.0628 0.208 Uiso 1 1 calc R U . . .
H39B_3 H 0.3317 0.9829 1.0077 0.208 Uiso 1 1 calc R U . . .
C41_3 C 0.2915(5) 0.8133(4) 1.0781(2) 0.560(12) Uiso 0.632(5) 1 d D U P . .
H41A_3 H 0.3429 0.8357 1.0892 0.672 Uiso 0.632(5) 1 calc R U P . .
H41B_3 H 0.2923 0.7665 1.0675 0.672 Uiso 0.632(5) 1 calc R U P . .
C40_3 C 0.2464(4) 0.8402(3) 1.02737(19) 0.183(4) Uiso 0.632(5) 1 d D U P . .
H40C_3 H 0.2264 0.8030 0.9965 0.220 Uiso 0.632(5) 1 calc R U P . .
H40D_3 H 0.2036 0.8533 1.0377 0.220 Uiso 0.632(5) 1 calc R U P . .
C39_3 C 0.2714(4) 0.8934(3) 0.9998(3) 0.192(3) Uani 0.632(5) 1 d D U P . .
H40A_3 H 0.2267 0.9108 0.9766 0.230 Uiso 0.632(5) 1 calc R U P . .
H40B_3 H 0.2934 0.8742 0.9718 0.230 Uiso 0.632(5) 1 calc R U P . .
N1_3 N 0.6326(2) 0.9204(2) 1.50691(19) 0.1377(11) Uani 1 1 d . U . . .
N2_3 N 0.7908(2) 0.7661(2) 0.90797(19) 0.1419(10) Uani 1 1 d . U . . .
N3_3 N 0.3977(2) 0.9297(2) 1.06520(15) 0.1680(13) Uani 1 1 d D U . . .
C37_3 C 0.4676(2) 0.60858(18) 1.1458(2) 0.1474(14) Uani 1 1 d D U . . .
H37A_3 H 0.4597 0.5894 1.1799 0.177 Uiso 1 1 calc R U . . .
H37B_3 H 0.4723 0.5728 1.1186 0.177 Uiso 1 1 calc R U . . .
C36_3 C 0.4016(2) 0.6425(2) 1.11552(17) 0.1487(13) Uani 1 1 d D U . . .
H36_3 H 0.3555 0.6102 1.1032 0.178 Uiso 1 1 calc R U . . .
C35_3 C 0.5374(2) 0.65679(19) 1.16524(17) 0.1372(12) Uani 1 1 d D U . . .
H35_3 H 0.5804 0.6345 1.1856 0.165 Uiso 1 1 calc R U . . .
C34_3 C 0.4139(2) 0.6686(2) 1.06237(16) 0.1433(13) Uani 1 1 d D U . . .
H34A_3 H 0.4199 0.6325 1.0361 0.172 Uiso 1 1 calc R U . . .
H34B_3 H 0.3708 0.6892 1.0409 0.172 Uiso 1 1 calc R U . . .
C33_3 C 0.54924(19) 0.6840(2) 1.11074(17) 0.1356(12) Uani 1 1 d D U . . .
H33A_3 H 0.5953 0.7153 1.1220 0.163 Uiso 1 1 calc R U . . .
H33B_3 H 0.5533 0.6480 1.0834 0.163 Uiso 1 1 calc R U . . .
C32_3 C 0.39382(18) 0.6976(2) 1.15660(18) 0.1433(12) Uani 1 1 d D U . . .
H32A_3 H 0.3854 0.6806 1.1914 0.172 Uiso 1 1 calc R U . . .
H32B_3 H 0.3517 0.7204 1.1369 0.172 Uiso 1 1 calc R U . . .
C31_3 C 0.5291(2) 0.7116(2) 1.20621(17) 0.1342(13) Uani 1 1 d D U . . .
H31A_3 H 0.5199 0.6940 1.2405 0.161 Uiso 1 1 calc R U . . .
H31B_3 H 0.5750 0.7434 1.2200 0.161 Uiso 1 1 calc R U . . .
C30_3 C 0.4825(2) 0.71806(18) 1.08180(16) 0.1408(12) Uani 1 1 d D U . . .
H30_3 H 0.4897 0.7360 1.0465 0.169 Uiso 1 1 calc R U . . .
C29_3 C 0.46602(19) 0.74376(18) 1.17389(16) 0.1397(11) Uani 1 1 d D U . . .
H29_3 H 0.4617 0.7801 1.2014 0.168 Uiso 1 1 calc R U . . .
C28_3 C 0.4781(2) 0.77418(18) 1.12286(18) 0.1339(11) Uani 1 1 d D U . . .
C27_3 C 0.54465(18) 0.8489(2) 1.03557(16) 0.1340(13) Uani 1 1 d D U . . .
H27_3 H 0.5815 0.8234 1.0543 0.161 Uiso 1 1 calc R U . . .
C26_3 C 0.54377(18) 0.8712(2) 0.98285(15) 0.1506(13) Uani 1 1 d D U . . .
C25_3 C 0.4914(2) 0.9107(2) 0.95673(15) 0.1598(13) Uani 1 1 d D U . . .
H25_3 H 0.4895 0.9252 0.9201 0.192 Uiso 1 1 calc R U . . .
C24_3 C 0.44202(19) 0.9290(2) 0.98416(16) 0.1665(14) Uani 1 1 d D U . . .
H24_3 H 0.4080 0.9577 0.9673 0.200 Uiso 1 1 calc R U . . .
C23_3 C 0.44240(17) 0.9052(2) 1.03594(13) 0.1435(11) Uani 1 1 d D U . . .
C22_3 C 0.49226(17) 0.86346(19) 1.06111(14) 0.1328(10) Uani 1 1 d D U . . .
C21_3 C 0.4841(3) 0.8399(3) 1.1166(2) 0.1309(11) Uani 1 1 d . U . . .
C20_3 C 0.4716(2) 0.89103(18) 1.15430(13) 0.1383(12) Uani 1 1 d D U . . .
C19_3 C 0.4255(2) 0.9348(2) 1.12767(13) 0.1509(13) Uani 1 1 d D U . . .
C18_3 C 0.4086(2) 0.9840(2) 1.16140(17) 0.1658(15) Uani 1 1 d D U . . .
H18_3 H 0.3761 1.0133 1.1431 0.199 Uiso 1 1 calc R U . . .
C17_3 C 0.4386(2) 0.99031(19) 1.22076(15) 0.1688(15) Uani 1 1 d D U . . .
H17_3 H 0.4255 1.0229 1.2437 0.203 Uiso 1 1 calc R U . . .
C16_3 C 0.4883(2) 0.9488(2) 1.24761(14) 0.1529(15) Uani 1 1 d D U . . .
C15_3 C 0.5061(2) 0.90013(17) 1.21431(13) 0.1358(14) Uani 1 1 d D U . . .
H15_3 H 0.5416 0.8731 1.2324 0.163 Uiso 1 1 calc R U . . .
C14_3 C 0.5962(2) 0.8536(3) 0.9558(2) 0.1469(16) Uani 1 1 d D U . . .
C13_3 C 0.6376(3) 0.8407(3) 0.9311(2) 0.1471(16) Uani 1 1 d D U . . .
C12_3 C 0.7416(2) 0.7834(2) 0.93156(17) 0.1368(12) Uani 1 1 d D U . . .
H12_3 H 0.7441 0.7719 0.9692 0.164 Uiso 1 1 calc R U . . .
C11_3 C 0.6868(2) 0.8180(3) 0.90259(17) 0.1430(13) Uani 1 1 d D U . . .
C10_3 C 0.6828(2) 0.8341(3) 0.84753(17) 0.1631(16) Uani 1 1 d D U . . .
H10_3 H 0.6454 0.8578 0.8264 0.196 Uiso 1 1 calc R U . . .
C9_3 C 0.7348(2) 0.8144(2) 0.82449(19) 0.1665(16) Uani 1 1 d D U . . .
H9_3 H 0.7335 0.8240 0.7866 0.200 Uiso 1 1 calc R U . . .
C8_3 C 0.7890(2) 0.7807(2) 0.8562(2) 0.1559(14) Uani 1 1 d D U . . .
H8_3 H 0.8254 0.7681 0.8403 0.187 Uiso 1 1 calc R U . . .
C7_3 C 0.5217(3) 0.9568(3) 1.30951(15) 0.154(2) Uani 1 1 d D U . . .
C6_3 C 0.5450(3) 0.9647(3) 1.36050(15) 0.165(2) Uani 1 1 d D U . . .
C5_3 C 0.6058(3) 0.91841(18) 1.45058(17) 0.1410(16) Uani 1 1 d D U . . .
H5_3 H 0.6096 0.8810 1.4273 0.169 Uiso 1 1 calc R U . . .
C4_3 C 0.5721(3) 0.9685(2) 1.42306(16) 0.1413(15) Uani 1 1 d D U . . .
C3_3 C 0.5659(2) 1.0231(2) 1.45678(14) 0.1493(16) Uani 1 1 d D U . . .
H3_3 H 0.5438 1.0587 1.4393 0.179 Uiso 1 1 calc R U . . .
C2_3 C 0.5930(2) 1.0239(2) 1.51687(18) 0.1471(16) Uani 1 1 d D U . . .
H2_3 H 0.5897 1.0603 1.5414 0.176 Uiso 1 1 calc R U . . .
C1_4 C 0.5320(3) 0.7885(2) 1.5341(2) 0.1696(16) Uani 1 1 d D U . . .
H1_4 H 0.5398 0.8223 1.5647 0.204 Uiso 1 1 calc R U . . .
C38_4 C 0.4756(3) 0.3459(2) 1.1790(2) 0.197(2) Uani 1 1 d D U . . .
H38A_4 H 0.4291 0.3455 1.1886 0.236 Uiso 1 1 calc R U . . .
H38B_4 H 0.4630 0.3290 1.1375 0.236 Uiso 1 1 calc R U . . .
C39_4 C 0.5252(2) 0.3048(3) 1.2167(3) 0.277(4) Uani 0.743(5) 1 d D U P . .
H39A_4 H 0.4987 0.2599 1.2115 0.332 Uiso 0.743(5) 1 calc R U P . .
H39B_4 H 0.5364 0.3223 1.2579 0.332 Uiso 0.743(5) 1 calc R U P . .
C40_4 C 0.5962(2) 0.3017(4) 1.2045(2) 0.241(5) Uiso 0.743(5) 1 d D U P . .
H40A_4 H 0.6154 0.3461 1.1986 0.290 Uiso 0.743(5) 1 calc R U P . .
H40B_4 H 0.6326 0.2887 1.2392 0.290 Uiso 0.743(5) 1 calc R U P . .
C41_4 C 0.5920(3) 0.2566(4) 1.1535(2) 0.392(9) Uiso 0.743(5) 1 d D U P . .
H41A_4 H 0.5846 0.2117 1.1640 0.471 Uiso 0.743(5) 1 calc R U P . .
H41B_4 H 0.5468 0.2623 1.1218 0.471 Uiso 0.743(5) 1 calc R U P . .
C42_4 C 0.6535(3) 0.2607(3) 1.1293(3) 0.339(8) Uiso 0.743(5) 1 d D U P . .
H42A_4 H 0.6376 0.2308 1.0928 0.407 Uiso 0.743(5) 1 calc R U P . .
H42B_4 H 0.6954 0.2438 1.1569 0.407 Uiso 0.743(5) 1 calc R U P . .
C43_4 C 0.6817(5) 0.3251(3) 1.1163(4) 0.307(7) Uiso 0.743(5) 1 d D U P . .
H43A_4 H 0.7304 0.3234 1.1117 0.461 Uiso 0.7429 1 calc . U P . .
H43B_4 H 0.6862 0.3582 1.1485 0.461 Uiso 0.7429 1 calc . U P . .
H43C_4 H 0.6474 0.3364 1.0803 0.461 Uiso 0.7429 1 calc . U P . .
C31_4 C 0.7940(2) 0.6006(2) 1.3466(2) 0.1686(12) Uani 1 1 d D U . . .
H31A_4 H 0.7675 0.6371 1.3308 0.202 Uiso 1 1 calc R U . . .
H31B_4 H 0.8137 0.6099 1.3896 0.202 Uiso 1 1 calc R U . . .
N1_4 N 0.5853(2) 0.7828(2) 1.50984(19) 0.1441(12) Uani 1 1 d . U . . .
N2_4 N 0.7867(2) 0.6354(2) 0.92846(19) 0.1408(11) Uani 1 1 d . U . . .
N3_4 N 0.5174(2) 0.4160(2) 1.19029(15) 0.1509(11) Uani 1 1 d D U . . .
C37_4 C 0.8951(2) 0.5382(2) 1.3471(2) 0.1820(15) Uani 1 1 d D U . . .
H37A_4 H 0.9153 0.5469 1.3900 0.218 Uiso 1 1 calc R U . . .
H37B_4 H 0.9371 0.5340 1.3322 0.218 Uiso 1 1 calc R U . . .
C36_4 C 0.8425(2) 0.4745(2) 1.33055(18) 0.1672(12) Uani 1 1 d D U . . .
H36_4 H 0.8692 0.4377 1.3469 0.201 Uiso 1 1 calc R U . . .
C35_4 C 0.8568(2) 0.5947(2) 1.32254(18) 0.1716(12) Uani 1 1 d D U . . .
H35_4 H 0.8925 0.6360 1.3336 0.206 Uiso 1 1 calc R U . . .
C34_4 C 0.8119(3) 0.4619(2) 1.26443(18) 0.1631(12) Uani 1 1 d D U . . .
H34A_4 H 0.8529 0.4579 1.2484 0.196 Uiso 1 1 calc R U . . .
H34B_4 H 0.7773 0.4207 1.2527 0.196 Uiso 1 1 calc R U . . .
C33_4 C 0.8253(3) 0.5808(2) 1.25711(17) 0.1666(13) Uani 1 1 d D U . . .
H33A_4 H 0.7993 0.6173 1.2408 0.200 Uiso 1 1 calc R U . . .
H33B_4 H 0.8659 0.5769 1.2406 0.200 Uiso 1 1 calc R U . . .
C32_4 C 0.7800(2) 0.4812(2) 1.35430(18) 0.1693(11) Uani 1 1 d D U . . .
H32A_4 H 0.7995 0.4893 1.3973 0.203 Uiso 1 1 calc R U . . .
H32B_4 H 0.7448 0.4403 1.3436 0.203 Uiso 1 1 calc R U . . .
C30_4 C 0.7720(2) 0.5183(2) 1.24079(16) 0.1481(11) Uani 1 1 d D U . . .
H30_4 H 0.7519 0.5097 1.1974 0.178 Uiso 1 1 calc R U . . .
C29_4 C 0.7409(2) 0.5371(2) 1.32975(17) 0.1565(12) Uani 1 1 d D U . . .
H29_4 H 0.6996 0.5413 1.3460 0.188 Uiso 1 1 calc R U . . .
C28_4 C 0.7088(2) 0.5240(3) 1.26378(18) 0.1424(13) Uani 1 1 d D U . . .
C27_4 C 0.6299(2) 0.5249(2) 1.12732(15) 0.1238(14) Uani 1 1 d D U . . .
H27_4 H 0.6648 0.5635 1.1393 0.149 Uiso 1 1 calc R U . . .
C26_4 C 0.6040(2) 0.4995(2) 1.06916(13) 0.1296(14) Uani 1 1 d D U . . .
C25_4 C 0.5464(2) 0.4485(2) 1.05060(15) 0.1547(15) Uani 1 1 d D U . . .
H25_4 H 0.5262 0.4332 1.0104 0.186 Uiso 1 1 calc R U . . .
C24_4 C 0.5181(2) 0.4198(2) 1.08998(15) 0.1614(17) Uani 1 1 d D U . . .
H24_4 H 0.4786 0.3847 1.0768 0.194 Uiso 1 1 calc R U . . .
C23_4 C 0.5471(2) 0.44210(19) 1.14890(13) 0.1397(13) Uani 1 1 d D U . . .
C22_4 C 0.60529(19) 0.4943(2) 1.16831(13) 0.1270(13) Uani 1 1 d D U . . .
C21_4 C 0.6336(3) 0.5139(3) 1.2323(2) 0.1318(14) Uani 1 1 d . U . . .
C20_4 C 0.57355(19) 0.51284(19) 1.25784(14) 0.1318(11) Uani 1 1 d D U . . .
C19_4 C 0.5169(2) 0.4603(2) 1.23682(14) 0.1502(11) Uani 1 1 d D U . . .
C18_4 C 0.4615(2) 0.4517(2) 1.26199(17) 0.1707(14) Uani 1 1 d D U . . .
H18_4 H 0.4245 0.4146 1.2490 0.205 Uiso 1 1 calc R U . . .
C17_4 C 0.4597(2) 0.49670(19) 1.30579(16) 0.1705(14) Uani 1 1 d D U . . .
H17_4 H 0.4223 0.4901 1.3236 0.205 Uiso 1 1 calc R U . . .
C16_4 C 0.5127(2) 0.55154(19) 1.32389(15) 0.1600(12) Uani 1 1 d D U . . .
C15_4 C 0.56787(17) 0.56012(19) 1.29873(15) 0.1412(12) Uani 1 1 d D U . . .
H15_4 H 0.6024 0.5990 1.3096 0.169 Uiso 1 1 calc R U . . .
C14_4 C 0.6339(3) 0.5250(3) 1.0263(2) 0.1442(16) Uani 1 1 d D U . . .
C13_4 C 0.6570(3) 0.5432(3) 0.9901(2) 0.1477(16) Uani 1 1 d D U . . .
C12_4 C 0.7529(3) 0.6132(2) 0.9657(2) 0.1452(13) Uani 1 1 d D U . . .
H12_4 H 0.7720 0.6309 1.0054 0.174 Uiso 1 1 calc R U . . .
C11_4 C 0.6908(2) 0.5652(3) 0.94824(16) 0.1566(15) Uani 1 1 d D U . . .
C10_4 C 0.6661(3) 0.5359(3) 0.89174(17) 0.1833(18) Uani 1 1 d D U . . .
H10_4 H 0.6248 0.5025 0.8785 0.220 Uiso 1 1 calc R U . . .
C9_4 C 0.7038(3) 0.5570(3) 0.85554(19) 0.2125(18) Uani 1 1 d D U . . .
H9_4 H 0.6888 0.5381 0.8162 0.255 Uiso 1 1 calc R U . . .
C8_4 C 0.7635(2) 0.6057(2) 0.8758(2) 0.1781(16) Uani 1 1 d D U . . .
H8_4 H 0.7892 0.6183 0.8498 0.214 Uiso 1 1 calc R U . . .
C7_4 C 0.5068(3) 0.6007(2) 1.36656(18) 0.1761(15) Uani 1 1 d D U . . .
C6_4 C 0.5042(3) 0.6411(2) 1.40215(18) 0.1772(17) Uani 1 1 d D U . . .
C5_4 C 0.5765(2) 0.7365(2) 1.47014(19) 0.1449(14) Uani 1 1 d D U . . .
H5_4 H 0.6158 0.7323 1.4548 0.174 Uiso 1 1 calc R U . . .
C4_4 C 0.5127(2) 0.6918(2) 1.44798(19) 0.1644(13) Uani 1 1 d D U . . .
C3_4 C 0.4561(2) 0.6966(2) 1.47155(16) 0.1894(15) Uani 1 1 d D U . . .
H3_4 H 0.4117 0.6667 1.4579 0.227 Uiso 1 1 calc R U . . .
C2_4 C 0.4661(2) 0.7465(2) 1.5158(2) 0.1886(16) Uani 1 1 d D U . . .
H2_4 H 0.4286 0.7516 1.5329 0.226 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2_1 1.818(5) . ?
Pd1 N2_2 1.988(5) . ?
Pd1 N2_4 1.997(5) . ?
Pd1 N2_3 2.031(5) . ?
B1 F4 1.324(7) . ?
B1 F3 1.338(7) . ?
B1 F1 1.348(6) . ?
B1 F2 1.349(6) . ?
B2 F8 1.269(8) . ?
B2 F6 1.276(8) . ?
B2 F5 1.277(8) . ?
B2 F7 1.282(7) . ?
B3 F9 1.393(6) . ?
B3 F12 1.393(6) . ?
B3 F10 1.399(7) . ?
B3 F11 1.402(6) . ?
Pd2 N1_2 1.942(4) . ?
Pd2 N1_3 2.022(5) . ?
Pd2 N1_4 2.033(4) . ?
Pd2 N1_1 2.047(5) . ?
C1G C2G 1.392(5) . ?
C1G C6G 1.403(5) . ?
S1G O2G 1.393(4) . ?
S1G O1G 1.421(5) . ?
S1G O3G 1.442(4) . ?
S1G C2G 1.795(5) . ?
C2G C3G 1.378(4) . ?
S2G O4G 1.360(5) . ?
S2G O5G 1.397(5) . ?
S2G O6G 1.449(5) . ?
S2G C8G 1.726(4) . ?
C10G C9G 1.381(6) . ?
C10G C5G 1.404(6) . ?
C10G O8G 1.405(7) . ?
C3G C4G 1.382(6) . ?
C5G C6G 1.377(5) . ?
C5G C4G 1.394(5) . ?
C4G O7G 1.410(7) . ?
C6G C7G 1.400(5) . ?
C9G C8G 1.394(6) . ?
C7G C8G 1.370(6) . ?
C1_1 N1_1 1.287(7) . ?
C1_1 C2_1 1.379(6) . ?
C43_1 C42_1 1.463(11) . ?
C42_1 C41_1 1.489(11) . ?
C38_1 C39_1 1.484(7) . ?
C38_1 N3_1 1.526(7) . ?
C39_1 C40_1 1.462(10) . ?
C41_1 C40_1 1.545(9) . ?
N1_1 C5_1 1.343(7) . ?
N2_1 C8_1 1.343(8) . ?
N2_1 C12_1 1.430(7) . ?
N3_1 C19_1 1.413(5) . ?
N3_1 C23_1 1.425(5) . ?
C37_1 C35_1 1.501(6) . ?
C37_1 C36_1 1.527(7) . ?
C36_1 C32_1 1.525(7) . ?
C36_1 C34_1 1.549(7) . ?
C35_1 C33_1 1.503(6) . ?
C35_1 C31_1 1.522(7) . ?
C34_1 C30_1 1.485(5) . ?
C33_1 C30_1 1.489(6) . ?
C32_1 C29_1 1.497(6) . ?
C31_1 C29_1 1.521(6) . ?
C30_1 C28_1 1.503(7) . ?
C29_1 C28_1 1.478(6) . ?
C28_1 C21_1 1.327(7) . ?
C27_1 C26_1 1.374(5) . ?
C27_1 C22_1 1.399(5) . ?
C26_1 C25_1 1.393(6) . ?
C26_1 C14_1 1.443(6) . ?
C25_1 C24_1 1.376(5) . ?
C24_1 C23_1 1.400(5) . ?
C23_1 C22_1 1.389(5) . ?
C22_1 C21_1 1.464(7) . ?
C21_1 C20_1 1.527(8) . ?
C20_1 C19_1 1.388(5) . ?
C20_1 C15_1 1.405(5) . ?
C19_1 C18_1 1.393(5) . ?
C18_1 C17_1 1.378(5) . ?
C17_1 C16_1 1.382(5) . ?
C16_1 C15_1 1.382(5) . ?
C16_1 C7_1 1.439(5) . ?
C14_1 C13_1 1.191(8) . ?
C13_1 C11_1 1.451(6) . ?
C12_1 C11_1 1.392(6) . ?
C11_1 C10_1 1.390(7) . ?
C10_1 C9_1 1.402(6) . ?
C9_1 C8_1 1.377(7) . ?
C7_1 C6_1 1.197(6) . ?
C6_1 C4_1 1.442(6) . ?
C5_1 C4_1 1.381(5) . ?
C4_1 C3_1 1.385(6) . ?
C3_1 C2_1 1.388(6) . ?
C1_2 N1_2 1.362(6) . ?
C1_2 C2_2 1.386(6) . ?
C43_2 C42_2 1.498(13) . ?
C42_2 C41_2 1.465(10) . ?
C38_2 C39_2 1.448(9) . ?
C38_2 N3_2 1.485(7) . ?
C41_2 C40_2 1.499(11) . ?
C40_2 C39_2 1.477(8) . ?
N1_2 C5_2 1.350(7) . ?
N2_2 C12_2 1.308(6) . ?
N2_2 C8_2 1.398(7) . ?
N3_2 C23_2 1.400(5) . ?
N3_2 C19_2 1.411(5) . ?
C6_2 C7_2 1.172(6) . ?
C6_2 C4_2 1.440(6) . ?
C37_2 C36_2 1.508(6) . ?
C37_2 C35_2 1.526(6) . ?
C36_2 C32_2 1.494(5) . ?
C36_2 C34_2 1.510(7) . ?
C35_2 C33_2 1.518(6) . ?
C35_2 C31_2 1.528(5) . ?
C34_2 C30_2 1.504(6) . ?
C33_2 C30_2 1.513(5) . ?
C32_2 C29_2 1.497(6) . ?
C31_2 C29_2 1.511(5) . ?
C30_2 C28_2 1.511(5) . ?
C29_2 C28_2 1.528(6) . ?
C28_2 C21_2 1.335(6) . ?
C27_2 C22_2 1.374(5) . ?
C27_2 C26_2 1.382(6) . ?
C26_2 C25_2 1.393(5) . ?
C26_2 C14_2 1.452(7) . ?
C25_2 C24_2 1.378(6) . ?
C24_2 C23_2 1.398(6) . ?
C23_2 C22_2 1.395(5) . ?
C22_2 C21_2 1.509(7) . ?
C21_2 C20_2 1.506(6) . ?
C20_2 C15_2 1.374(5) . ?
C20_2 C19_2 1.396(5) . ?
C19_2 C18_2 1.392(5) . ?
C18_2 C17_2 1.392(6) . ?
C17_2 C16_2 1.390(5) . ?
C16_2 C15_2 1.381(4) . ?
C16_2 C7_2 1.437(5) . ?
C14_2 C13_2 1.214(8) . ?
C13_2 C11_2 1.442(7) . ?
C12_2 C11_2 1.377(6) . ?
C11_2 C10_2 1.381(6) . ?
C10_2 C9_2 1.391(6) . ?
C9_2 C8_2 1.364(6) . ?
C5_2 C4_2 1.391(5) . ?
C4_2 C3_2 1.385(5) . ?
C3_2 C2_2 1.382(6) . ?
C1_3 N1_3 1.350(6) . ?
C1_3 C2_3 1.375(6) . ?
C43_3 C42_3 1.497(10) . ?
C42_3 C41_3 1.529(11) . ?
C38_3 C39_3 1.485(7) . ?
C38_3 N3_3 1.491(6) . ?
C41_3 C40_3 1.454(7) . ?
C40_3 C39_3 1.443(7) . ?
N1_3 C5_3 1.300(6) . ?
N2_3 C8_3 1.306(7) . ?
N2_3 C12_3 1.316(7) . ?
N3_3 C23_3 1.388(5) . ?
N3_3 C19_3 1.437(5) . ?
C37_3 C35_3 1.506(5) . ?
C37_3 C36_3 1.524(5) . ?
C36_3 C34_3 1.510(6) . ?
C36_3 C32_3 1.517(6) . ?
C35_3 C31_3 1.514(6) . ?
C35_3 C33_3 1.546(6) . ?
C34_3 C30_3 1.504(5) . ?
C33_3 C30_3 1.529(5) . ?
C32_3 C29_3 1.518(5) . ?
C31_3 C29_3 1.478(5) . ?
C30_3 C28_3 1.507(6) . ?
C29_3 C28_3 1.499(6) . ?
C28_3 C21_3 1.379(7) . ?
C27_3 C22_3 1.385(5) . ?
C27_3 C26_3 1.389(5) . ?
C26_3 C25_3 1.392(6) . ?
C26_3 C14_3 1.428(7) . ?
C25_3 C24_3 1.388(6) . ?
C24_3 C23_3 1.382(5) . ?
C23_3 C22_3 1.389(5) . ?
C22_3 C21_3 1.514(7) . ?
C21_3 C20_3 1.441(7) . ?
C20_3 C19_3 1.388(5) . ?
C20_3 C15_3 1.391(4) . ?
C19_3 C18_3 1.393(6) . ?
C18_3 C17_3 1.368(5) . ?
C17_3 C16_3 1.395(5) . ?
C16_3 C15_3 1.388(5) . ?
C16_3 C7_3 1.430(4) . ?
C14_3 C13_3 1.176(8) . ?
C13_3 C11_3 1.436(7) . ?
C12_3 C11_3 1.375(6) . ?
C11_3 C10_3 1.383(6) . ?
C10_3 C9_3 1.373(6) . ?
C9_3 C8_3 1.376(6) . ?
C7_3 C6_3 1.173(5) . ?
C6_3 C4_3 1.439(5) . ?
C5_3 C4_3 1.385(6) . ?
C4_3 C3_3 1.389(6) . ?
C3_3 C2_3 1.388(5) . ?
C1_4 N1_4 1.343(7) . ?
C1_4 C2_4 1.383(6) . ?
C38_4 C39_4 1.489(7) . ?
C38_4 N3_4 1.543(6) . ?
C39_4 C40_4 1.490(7) . ?
C40_4 C41_4 1.475(7) . ?
C41_4 C42_4 1.473(7) . ?
C42_4 C43_4 1.477(8) . ?
C31_4 C35_4 1.510(6) . ?
C31_4 C29_4 1.520(5) . ?
N1_4 C5_4 1.271(6) . ?
N2_4 C8_4 1.300(6) . ?
N2_4 C12_4 1.345(7) . ?
N3_4 C19_4 1.411(5) . ?
N3_4 C23_4 1.414(5) . ?
C37_4 C35_4 1.511(6) . ?
C37_4 C36_4 1.520(6) . ?
C36_4 C32_4 1.499(6) . ?
C36_4 C34_4 1.522(5) . ?
C35_4 C33_4 1.510(5) . ?
C34_4 C30_4 1.515(6) . ?
C33_4 C30_4 1.508(6) . ?
C32_4 C29_4 1.508(6) . ?
C30_4 C28_4 1.498(6) . ?
C29_4 C28_4 1.521(5) . ?
C28_4 C21_4 1.392(6) . ?
C27_4 C26_4 1.388(4) . ?
C27_4 C22_4 1.392(5) . ?
C26_4 C25_4 1.383(5) . ?
C26_4 C14_4 1.443(6) . ?
C25_4 C24_4 1.379(6) . ?
C24_4 C23_4 1.390(4) . ?
C23_4 C22_4 1.407(5) . ?
C22_4 C21_4 1.490(6) . ?
C21_4 C20_4 1.469(7) . ?
C20_4 C15_4 1.385(5) . ?
C20_4 C19_4 1.395(5) . ?
C19_4 C18_4 1.386(6) . ?
C18_4 C17_4 1.378(5) . ?
C17_4 C16_4 1.386(5) . ?
C16_4 C15_4 1.381(5) . ?
C16_4 C7_4 1.444(6) . ?
C14_4 C13_4 1.169(8) . ?
C13_4 C11_4 1.440(7) . ?
C12_4 C11_4 1.402(6) . ?
C11_4 C10_4 1.378(5) . ?
C10_4 C9_4 1.369(7) . ?
C9_4 C8_4 1.379(6) . ?
C7_4 C6_4 1.178(6) . ?
C6_4 C4_4 1.436(6) . ?
C5_4 C4_4 1.387(5) . ?
C4_4 C3_4 1.387(6) . ?
C3_4 C2_4 1.391(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Pd1 N2_2 91.7(2) . . ?
N2_1 Pd1 N2_4 91.8(2) . . ?
N2_2 Pd1 N2_4 175.80(18) . . ?
N2_1 Pd1 N2_3 176.1(2) . . ?
N2_2 Pd1 N2_3 88.88(18) . . ?
N2_4 Pd1 N2_3 87.50(19) . . ?
F4 B1 F3 110.9(5) . . ?
F4 B1 F1 109.2(5) . . ?
F3 B1 F1 110.3(4) . . ?
F4 B1 F2 107.9(4) . . ?
F3 B1 F2 108.6(5) . . ?
F1 B1 F2 109.9(5) . . ?
F8 B2 F6 109.2(6) . . ?
F8 B2 F5 110.8(6) . . ?
F6 B2 F5 108.9(6) . . ?
F8 B2 F7 109.3(6) . . ?
F6 B2 F7 109.7(6) . . ?
F5 B2 F7 108.9(6) . . ?
F9 B3 F12 109.1(5) . . ?
F9 B3 F10 108.9(5) . . ?
F12 B3 F10 109.2(4) . . ?
F9 B3 F11 109.8(4) . . ?
F12 B3 F11 110.3(5) . . ?
F10 B3 F11 109.6(5) . . ?
N1_2 Pd2 N1_3 88.45(18) . . ?
N1_2 Pd2 N1_4 179.7(2) . . ?
N1_3 Pd2 N1_4 91.79(18) . . ?
N1_2 Pd2 N1_1 89.15(19) . . ?
N1_3 Pd2 N1_1 177.2(2) . . ?
N1_4 Pd2 N1_1 90.61(19) . . ?
C2G C1G C6G 119.2(3) . . ?
O2G S1G O1G 113.3(3) . . ?
O2G S1G O3G 112.2(3) . . ?
O1G S1G O3G 109.6(3) . . ?
O2G S1G C2G 107.5(2) . . ?
O1G S1G C2G 105.9(3) . . ?
O3G S1G C2G 108.0(3) . . ?
C3G C2G C1G 120.2(4) . . ?
C3G C2G S1G 122.7(3) . . ?
C1G C2G S1G 117.0(2) . . ?
O4G S2G O5G 116.2(3) . . ?
O4G S2G O6G 109.0(4) . . ?
O5G S2G O6G 105.1(3) . . ?
O4G S2G C8G 110.4(3) . . ?
O5G S2G C8G 110.7(3) . . ?
O6G S2G C8G 104.7(3) . . ?
C9G C10G C5G 120.0(4) . . ?
C9G C10G O8G 118.5(5) . . ?
C5G C10G O8G 121.4(4) . . ?
C2G C3G C4G 120.3(4) . . ?
C6G C5G C4G 119.4(3) . . ?
C6G C5G C10G 119.7(3) . . ?
C4G C5G C10G 120.7(4) . . ?
C3G C4G C5G 120.3(4) . . ?
C3G C4G O7G 117.1(4) . . ?
C5G C4G O7G 122.5(5) . . ?
C5G C6G C7G 119.5(3) . . ?
C5G C6G C1G 120.6(3) . . ?
C7G C6G C1G 119.9(3) . . ?
C10G C9G C8G 119.6(4) . . ?
C8G C7G C6G 120.5(3) . . ?
C7G C8G C9G 120.1(4) . . ?
C7G C8G S2G 117.0(3) . . ?
C9G C8G S2G 122.4(4) . . ?
N1_1 C1_1 C2_1 121.1(5) . . ?
C43_1 C42_1 C41_1 118.2(9) . . ?
C39_1 C38_1 N3_1 104.8(5) . . ?
C40_1 C39_1 C38_1 118.7(7) . . ?
C42_1 C41_1 C40_1 112.1(7) . . ?
C39_1 C40_1 C41_1 111.4(7) . . ?
C1_1 N1_1 C5_1 121.3(5) . . ?
C1_1 N1_1 Pd2 119.8(4) . . ?
C5_1 N1_1 Pd2 118.7(4) . . ?
C8_1 N2_1 C12_1 104.5(4) . . ?
C8_1 N2_1 Pd1 130.2(4) . . ?
C12_1 N2_1 Pd1 125.3(4) . . ?
C19_1 N3_1 C23_1 116.1(4) . . ?
C19_1 N3_1 C38_1 122.6(4) . . ?
C23_1 N3_1 C38_1 120.1(4) . . ?
C35_1 C37_1 C36_1 113.2(4) . . ?
C32_1 C36_1 C37_1 104.7(5) . . ?
C32_1 C36_1 C34_1 108.3(4) . . ?
C37_1 C36_1 C34_1 109.6(4) . . ?
C37_1 C35_1 C33_1 108.8(5) . . ?
C37_1 C35_1 C31_1 103.4(4) . . ?
C33_1 C35_1 C31_1 111.0(4) . . ?
C30_1 C34_1 C36_1 109.1(4) . . ?
C30_1 C33_1 C35_1 110.8(4) . . ?
C29_1 C32_1 C36_1 110.8(4) . . ?
C29_1 C31_1 C35_1 110.9(4) . . ?
C34_1 C30_1 C33_1 109.7(4) . . ?
C34_1 C30_1 C28_1 111.3(4) . . ?
C33_1 C30_1 C28_1 110.2(4) . . ?
C28_1 C29_1 C32_1 112.4(4) . . ?
C28_1 C29_1 C31_1 109.9(4) . . ?
C32_1 C29_1 C31_1 106.1(4) . . ?
C21_1 C28_1 C29_1 125.8(5) . . ?
C21_1 C28_1 C30_1 125.0(5) . . ?
C29_1 C28_1 C30_1 109.2(4) . . ?
C26_1 C27_1 C22_1 120.1(3) . . ?
C27_1 C26_1 C25_1 120.0(3) . . ?
C27_1 C26_1 C14_1 120.0(4) . . ?
C25_1 C26_1 C14_1 119.9(4) . . ?
C24_1 C25_1 C26_1 120.0(3) . . ?
C25_1 C24_1 C23_1 120.4(4) . . ?
C22_1 C23_1 C24_1 119.3(3) . . ?
C22_1 C23_1 N3_1 118.0(3) . . ?
C24_1 C23_1 N3_1 122.5(4) . . ?
C23_1 C22_1 C27_1 119.7(3) . . ?
C23_1 C22_1 C21_1 116.4(4) . . ?
C27_1 C22_1 C21_1 123.8(4) . . ?
C28_1 C21_1 C22_1 123.3(6) . . ?
C28_1 C21_1 C20_1 123.0(5) . . ?
C22_1 C21_1 C20_1 111.8(4) . . ?
C19_1 C20_1 C15_1 119.5(3) . . ?
C19_1 C20_1 C21_1 113.3(4) . . ?
C15_1 C20_1 C21_1 126.7(4) . . ?
C20_1 C19_1 C18_1 118.9(3) . . ?
C20_1 C19_1 N3_1 120.0(3) . . ?
C18_1 C19_1 N3_1 121.0(4) . . ?
C17_1 C18_1 C19_1 119.7(3) . . ?
C18_1 C17_1 C16_1 120.9(4) . . ?
C15_1 C16_1 C17_1 119.7(3) . . ?
C15_1 C16_1 C7_1 120.6(4) . . ?
C17_1 C16_1 C7_1 119.4(4) . . ?
C16_1 C15_1 C20_1 119.5(3) . . ?
C13_1 C14_1 C26_1 175.5(7) . . ?
C14_1 C13_1 C11_1 176.8(8) . . ?
C11_1 C12_1 N2_1 130.1(5) . . ?
C10_1 C11_1 C12_1 117.5(4) . . ?
C10_1 C11_1 C13_1 118.1(5) . . ?
C12_1 C11_1 C13_1 124.2(5) . . ?
C11_1 C10_1 C9_1 116.9(4) . . ?
C8_1 C9_1 C10_1 117.8(5) . . ?
N2_1 C8_1 C9_1 133.0(5) . . ?
C6_1 C7_1 C16_1 174.6(5) . . ?
C7_1 C6_1 C4_1 175.2(4) . . ?
N1_1 C5_1 C4_1 120.8(4) . . ?
C5_1 C4_1 C3_1 119.1(4) . . ?
C5_1 C4_1 C6_1 120.2(4) . . ?
C3_1 C4_1 C6_1 120.8(4) . . ?
C4_1 C3_1 C2_1 117.5(4) . . ?
C1_1 C2_1 C3_1 120.2(5) . . ?
N1_2 C1_2 C2_2 124.6(5) . . ?
C41_2 C42_2 C43_2 114.6(9) . . ?
C39_2 C38_2 N3_2 115.0(6) . . ?
C42_2 C41_2 C40_2 117.7(9) . . ?
C39_2 C40_2 C41_2 112.3(7) . . ?
C38_2 C39_2 C40_2 119.0(7) . . ?
C5_2 N1_2 C1_2 113.6(4) . . ?
C5_2 N1_2 Pd2 122.5(3) . . ?
C1_2 N1_2 Pd2 123.9(4) . . ?
C12_2 N2_2 C8_2 114.6(4) . . ?
C12_2 N2_2 Pd1 123.2(4) . . ?
C8_2 N2_2 Pd1 122.1(3) . . ?
C23_2 N3_2 C19_2 117.6(4) . . ?
C23_2 N3_2 C38_2 119.5(4) . . ?
C19_2 N3_2 C38_2 122.5(4) . . ?
C7_2 C6_2 C4_2 173.7(5) . . ?
C36_2 C37_2 C35_2 109.8(3) . . ?
C32_2 C36_2 C37_2 110.4(4) . . ?
C32_2 C36_2 C34_2 109.2(4) . . ?
C37_2 C36_2 C34_2 110.1(4) . . ?
C33_2 C35_2 C37_2 110.7(4) . . ?
C33_2 C35_2 C31_2 106.8(3) . . ?
C37_2 C35_2 C31_2 109.0(4) . . ?
C30_2 C34_2 C36_2 108.5(4) . . ?
C30_2 C33_2 C35_2 108.8(4) . . ?
C36_2 C32_2 C29_2 108.4(4) . . ?
C29_2 C31_2 C35_2 108.7(3) . . ?
C34_2 C30_2 C28_2 110.9(4) . . ?
C34_2 C30_2 C33_2 111.8(3) . . ?
C28_2 C30_2 C33_2 108.8(4) . . ?
C32_2 C29_2 C31_2 112.6(3) . . ?
C32_2 C29_2 C28_2 110.7(4) . . ?
C31_2 C29_2 C28_2 108.4(4) . . ?
C21_2 C28_2 C30_2 125.7(5) . . ?
C21_2 C28_2 C29_2 127.1(4) . . ?
C30_2 C28_2 C29_2 106.5(3) . . ?
C22_2 C27_2 C26_2 121.4(3) . . ?
C27_2 C26_2 C25_2 119.0(4) . . ?
C27_2 C26_2 C14_2 119.5(4) . . ?
C25_2 C26_2 C14_2 121.5(4) . . ?
C24_2 C25_2 C26_2 120.5(4) . . ?
C25_2 C24_2 C23_2 119.8(3) . . ?
C22_2 C23_2 C24_2 119.7(3) . . ?
C22_2 C23_2 N3_2 119.1(4) . . ?
C24_2 C23_2 N3_2 121.0(3) . . ?
C27_2 C22_2 C23_2 119.4(4) . . ?
C27_2 C22_2 C21_2 123.4(4) . . ?
C23_2 C22_2 C21_2 117.0(4) . . ?
C28_2 C21_2 C20_2 123.5(5) . . ?
C28_2 C21_2 C22_2 125.6(5) . . ?
C20_2 C21_2 C22_2 109.6(4) . . ?
C15_2 C20_2 C19_2 119.5(3) . . ?
C15_2 C20_2 C21_2 122.8(4) . . ?
C19_2 C20_2 C21_2 117.6(4) . . ?
C18_2 C19_2 C20_2 119.3(3) . . ?
C18_2 C19_2 N3_2 122.1(4) . . ?
C20_2 C19_2 N3_2 118.5(3) . . ?
C19_2 C18_2 C17_2 120.4(4) . . ?
C16_2 C17_2 C18_2 119.5(3) . . ?
C15_2 C16_2 C17_2 119.6(3) . . ?
C15_2 C16_2 C7_2 120.0(3) . . ?
C17_2 C16_2 C7_2 120.3(3) . . ?
C20_2 C15_2 C16_2 121.2(3) . . ?
C13_2 C14_2 C26_2 177.9(7) . . ?
C14_2 C13_2 C11_2 174.7(6) . . ?
N2_2 C12_2 C11_2 125.1(5) . . ?
C12_2 C11_2 C10_2 120.3(4) . . ?
C12_2 C11_2 C13_2 119.2(5) . . ?
C10_2 C11_2 C13_2 120.1(4) . . ?
C11_2 C10_2 C9_2 116.3(4) . . ?
C8_2 C9_2 C10_2 120.0(5) . . ?
C9_2 C8_2 N2_2 123.4(4) . . ?
C6_2 C7_2 C16_2 178.1(5) . . ?
N1_2 C5_2 C4_2 125.8(4) . . ?
C3_2 C4_2 C5_2 118.6(4) . . ?
C3_2 C4_2 C6_2 120.7(4) . . ?
C5_2 C4_2 C6_2 120.6(3) . . ?
C2_2 C3_2 C4_2 117.6(4) . . ?
C3_2 C2_2 C1_2 119.7(4) . . ?
N1_3 C1_3 C2_3 121.2(4) . . ?
C43_3 C42_3 C41_3 113.4(9) . . ?
C39_3 C38_3 N3_3 110.9(5) . . ?
C40_3 C41_3 C42_3 114.1(10) . . ?
C39_3 C40_3 C41_3 125.6(6) . . ?
C40_3 C39_3 C38_3 121.9(5) . . ?
C5_3 N1_3 C1_3 119.6(4) . . ?
C5_3 N1_3 Pd2 117.6(3) . . ?
C1_3 N1_3 Pd2 122.8(3) . . ?
C8_3 N2_3 C12_3 121.3(5) . . ?
C8_3 N2_3 Pd1 120.3(4) . . ?
C12_3 N2_3 Pd1 118.4(4) . . ?
C23_3 N3_3 C19_3 116.4(3) . . ?
C23_3 N3_3 C38_3 122.4(4) . . ?
C19_3 N3_3 C38_3 121.2(4) . . ?
C35_3 C37_3 C36_3 110.0(3) . . ?
C34_3 C36_3 C32_3 110.4(4) . . ?
C34_3 C36_3 C37_3 108.3(4) . . ?
C32_3 C36_3 C37_3 110.2(3) . . ?
C37_3 C35_3 C31_3 109.1(4) . . ?
C37_3 C35_3 C33_3 108.2(3) . . ?
C31_3 C35_3 C33_3 110.1(4) . . ?
C30_3 C34_3 C36_3 108.6(3) . . ?
C30_3 C33_3 C35_3 107.6(3) . . ?
C36_3 C32_3 C29_3 106.1(3) . . ?
C29_3 C31_3 C35_3 107.8(3) . . ?
C34_3 C30_3 C28_3 113.1(4) . . ?
C34_3 C30_3 C33_3 109.0(3) . . ?
C28_3 C30_3 C33_3 109.9(3) . . ?
C31_3 C29_3 C28_3 112.8(4) . . ?
C31_3 C29_3 C32_3 111.3(3) . . ?
C28_3 C29_3 C32_3 112.0(3) . . ?
C21_3 C28_3 C29_3 125.9(4) . . ?
C21_3 C28_3 C30_3 128.8(4) . . ?
C29_3 C28_3 C30_3 105.3(3) . . ?
C22_3 C27_3 C26_3 120.6(3) . . ?
C27_3 C26_3 C25_3 119.4(4) . . ?
C27_3 C26_3 C14_3 120.0(4) . . ?
C25_3 C26_3 C14_3 120.5(4) . . ?
C24_3 C25_3 C26_3 120.0(4) . . ?
C23_3 C24_3 C25_3 120.0(4) . . ?
C24_3 C23_3 N3_3 118.3(4) . . ?
C24_3 C23_3 C22_3 120.5(3) . . ?
N3_3 C23_3 C22_3 120.8(3) . . ?
C27_3 C22_3 C23_3 119.2(3) . . ?
C27_3 C22_3 C21_3 126.5(4) . . ?
C23_3 C22_3 C21_3 114.2(4) . . ?
C28_3 C21_3 C20_3 126.5(5) . . ?
C28_3 C21_3 C22_3 120.1(5) . . ?
C20_3 C21_3 C22_3 112.7(4) . . ?
C19_3 C20_3 C15_3 119.6(3) . . ?
C19_3 C20_3 C21_3 116.8(3) . . ?
C15_3 C20_3 C21_3 123.5(4) . . ?
C20_3 C19_3 C18_3 120.0(3) . . ?
C20_3 C19_3 N3_3 119.0(4) . . ?
C18_3 C19_3 N3_3 121.0(4) . . ?
C17_3 C18_3 C19_3 120.3(4) . . ?
C18_3 C17_3 C16_3 119.9(4) . . ?
C15_3 C16_3 C17_3 120.1(3) . . ?
C15_3 C16_3 C7_3 119.8(4) . . ?
C17_3 C16_3 C7_3 120.0(4) . . ?
C16_3 C15_3 C20_3 119.7(3) . . ?
C13_3 C14_3 C26_3 176.5(6) . . ?
C14_3 C13_3 C11_3 173.8(7) . . ?
N2_3 C12_3 C11_3 121.0(4) . . ?
C12_3 C11_3 C10_3 119.4(4) . . ?
C12_3 C11_3 C13_3 119.8(4) . . ?
C10_3 C11_3 C13_3 120.7(4) . . ?
C9_3 C10_3 C11_3 117.5(4) . . ?
C10_3 C9_3 C8_3 120.1(4) . . ?
N2_3 C8_3 C9_3 120.7(5) . . ?
C6_3 C7_3 C16_3 175.7(6) . . ?
C7_3 C6_3 C4_3 175.2(6) . . ?
N1_3 C5_3 C4_3 122.7(4) . . ?
C5_3 C4_3 C3_3 119.0(3) . . ?
C5_3 C4_3 C6_3 120.6(4) . . ?
C3_3 C4_3 C6_3 120.5(4) . . ?
C2_3 C3_3 C4_3 117.7(4) . . ?
C1_3 C2_3 C3_3 119.7(4) . . ?
N1_4 C1_4 C2_4 121.8(4) . . ?
C39_4 C38_4 N3_4 107.3(4) . . ?
C38_4 C39_4 C40_4 113.9(6) . . ?
C41_4 C40_4 C39_4 115.7(4) . . ?
C42_4 C41_4 C40_4 120.1(5) . . ?
C41_4 C42_4 C43_4 118.4(7) . . ?
C35_4 C31_4 C29_4 109.3(4) . . ?
C5_4 N1_4 C1_4 119.7(4) . . ?
C5_4 N1_4 Pd2 119.9(4) . . ?
C1_4 N1_4 Pd2 120.3(3) . . ?
C8_4 N2_4 C12_4 116.8(4) . . ?
C8_4 N2_4 Pd1 121.5(4) . . ?
C12_4 N2_4 Pd1 121.7(3) . . ?
C19_4 N3_4 C23_4 116.3(4) . . ?
C19_4 N3_4 C38_4 121.8(4) . . ?
C23_4 N3_4 C38_4 121.1(4) . . ?
C35_4 C37_4 C36_4 111.6(3) . . ?
C32_4 C36_4 C37_4 108.6(4) . . ?
C32_4 C36_4 C34_4 109.4(3) . . ?
C37_4 C36_4 C34_4 108.5(4) . . ?
C31_4 C35_4 C33_4 108.7(4) . . ?
C31_4 C35_4 C37_4 108.2(4) . . ?
C33_4 C35_4 C37_4 109.2(4) . . ?
C30_4 C34_4 C36_4 109.1(3) . . ?
C30_4 C33_4 C35_4 109.9(4) . . ?
C36_4 C32_4 C29_4 109.4(4) . . ?
C28_4 C30_4 C33_4 110.5(4) . . ?
C28_4 C30_4 C34_4 110.3(4) . . ?
C33_4 C30_4 C34_4 109.9(3) . . ?
C32_4 C29_4 C31_4 110.5(3) . . ?
C32_4 C29_4 C28_4 110.0(4) . . ?
C31_4 C29_4 C28_4 109.9(4) . . ?
C21_4 C28_4 C30_4 127.4(4) . . ?
C21_4 C28_4 C29_4 124.9(4) . . ?
C30_4 C28_4 C29_4 107.5(3) . . ?
C26_4 C27_4 C22_4 120.5(3) . . ?
C25_4 C26_4 C27_4 119.6(4) . . ?
C25_4 C26_4 C14_4 117.8(3) . . ?
C27_4 C26_4 C14_4 122.6(4) . . ?
C24_4 C25_4 C26_4 120.6(3) . . ?
C25_4 C24_4 C23_4 120.2(3) . . ?
C24_4 C23_4 C22_4 119.9(3) . . ?
C24_4 C23_4 N3_4 121.8(3) . . ?
C22_4 C23_4 N3_4 118.2(3) . . ?
C27_4 C22_4 C23_4 118.8(3) . . ?
C27_4 C22_4 C21_4 125.2(4) . . ?
C23_4 C22_4 C21_4 115.9(4) . . ?
C28_4 C21_4 C20_4 125.1(5) . . ?
C28_4 C21_4 C22_4 122.3(5) . . ?
C20_4 C21_4 C22_4 112.1(4) . . ?
C15_4 C20_4 C19_4 118.6(3) . . ?
C15_4 C20_4 C21_4 125.6(4) . . ?
C19_4 C20_4 C21_4 115.8(4) . . ?
C18_4 C19_4 C20_4 120.1(3) . . ?
C18_4 C19_4 N3_4 120.6(3) . . ?
C20_4 C19_4 N3_4 119.3(4) . . ?
C17_4 C18_4 C19_4 120.3(3) . . ?
C18_4 C17_4 C16_4 119.8(4) . . ?
C15_4 C16_4 C17_4 119.8(3) . . ?
C15_4 C16_4 C7_4 120.9(4) . . ?
C17_4 C16_4 C7_4 119.2(4) . . ?
C16_4 C15_4 C20_4 120.9(3) . . ?
C13_4 C14_4 C26_4 177.2(6) . . ?
C14_4 C13_4 C11_4 175.7(5) . . ?
N2_4 C12_4 C11_4 122.7(4) . . ?
C10_4 C11_4 C12_4 119.0(4) . . ?
C10_4 C11_4 C13_4 120.6(4) . . ?
C12_4 C11_4 C13_4 120.3(4) . . ?
C9_4 C10_4 C11_4 117.0(4) . . ?
C10_4 C9_4 C8_4 120.3(4) . . ?
N2_4 C8_4 C9_4 123.9(5) . . ?
C6_4 C7_4 C16_4 178.0(5) . . ?
C7_4 C6_4 C4_4 171.6(6) . . ?
N1_4 C5_4 C4_4 123.6(5) . . ?
C3_4 C4_4 C5_4 118.2(4) . . ?
C3_4 C4_4 C6_4 119.8(4) . . ?
C5_4 C4_4 C6_4 121.9(5) . . ?
C4_4 C3_4 C2_4 118.2(4) . . ?
C1_4 C2_4 C3_4 118.4(5) . . ?

loop_
_publ_author_adress
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_sl125
_database_code_depnum_ccdc_archive 'CCDC 1053081'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_vrf_PLAT029_sl125               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.844 Note
RESPONSE: Highly instable and poorly diffracting crystals made collection
of high resolution data impossible.
;
_vrf_PLAT088_sl125               
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.81 Note
RESPONSE: Highly instable and poorly diffracting crystals made collection
of high resolution data impossible.
;
_vrf_PLAT602_sl125               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Highly disordered solvent areas were treated with SQUEEZE.
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.90(3)
_cell_angle_beta                 79.12(3)
_cell_angle_gamma                76.17(3)
_cell_formula_units_Z            1
_cell_length_a                   15.190(3)
_cell_length_b                   18.168(4)
_cell_length_c                   18.770(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4532(2)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C185 H173 B2 F8 N14 O6 Pd2 S2'
_chemical_formula_weight         3138.90
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        SL_125
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.97896
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36786
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        29.356
_diffrn_reflns_theta_max         29.356
_diffrn_reflns_theta_min         1.658
_diffrn_source                   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             1635
_exptl_crystal_colour            colorloess
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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. 
;
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.059
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0798
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     3335
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2374
_refine_ls_weighting_details     
;w=1/[σ²(Fo²)+(0.1393P)²+4.8749P
] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          SQUEEZE
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6005
_reflns_number_total             8052
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_shelx_SHELXL_version_number     2014/7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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. 
;
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0076 0.0035
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
N N 0.0139 0.0070
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
O O 0.0226 0.0127
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
F F 0.0343 0.0213
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
S S 0.2033 0.2375
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Pd Pd -0.3915 1.8127
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
B B 0.0036 0.0015
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75280(2) 0.80449(2) 0.94288(2) 0.09577(9) Uani 1 1 d . U . . .
C1 C 1.0979(4) 0.7148(2) 0.9309(2) 0.1799(16) Uani 1 1 d D U . . .
C2 C 1.1188(4) 0.7757(3) 0.8515(2) 0.205(2) Uani 1 1 d D U . . .
H2A H 1.1810 0.7853 0.8461 0.307 Uiso 1 1 calc R U . . .
H2B H 1.0758 0.8277 0.8430 0.307 Uiso 1 1 calc R U . . .
H2C H 1.1137 0.7550 0.8123 0.307 Uiso 1 1 calc R U . . .
N1 N 1.0721(3) 0.6707(2) 0.99204(19) 0.1834(15) Uani 1 1 d D U . . .
B3 B 0.5825(4) 0.6966(3) 0.1524(2) 0.1322(6) Uani 1 1 d . U . . .
F1X F 0.6746(2) 0.6998(2) 0.13555(18) 0.1454(9) Uani 0.5715(19) 1 d D U P A 3
F2X F 0.5592(2) 0.66155(16) 0.22632(15) 0.1180(9) Uani 0.5715(19) 1 d D U P A 3
F3X F 0.5885(3) 0.63254(18) 0.11750(17) 0.1390(8) Uani 0.5715(19) 1 d D U P A 3
F4X F 0.5353(3) 0.7608(2) 0.1043(2) 0.1578(10) Uani 0.5715(19) 1 d D U P A 3
C1X C 0.95410(2) 0.94568(2) 0.56829(2) 0.1147(12) Uani 0.2442(11) 1 d D U P B
-1
H1X H 0.9758 0.8910 0.5711 0.138 Uiso 0.2442(11) 1 calc R U P B -1
C2X C 0.90480(2) 0.95051(2) 0.63664(2) 0.1201(10) Uani 0.2442(11) 1 d D U P B
-1
C3X C 0.87351(2) 1.03370(2) 0.62971(2) 0.1203(16) Uani 0.2442(11) 1 d D U P B
-1
H3X H 0.8389 1.0445 0.6731 0.144 Uiso 0.2442(11) 1 calc R U P B -1
C4X C 0.89402(2) 1.09940(2) 0.55879(2) 0.1433(15) Uani 0.2442(11) 1 d D U P B
-1
H4X H 0.8721 1.1539 0.5563 0.172 Uiso 0.2442(11) 1 calc R U P B -1
C5X C 0.94465(2) 1.09054(2) 0.49106(2) 0.1294(12) Uani 0.2442(11) 1 d D U P B
-1
C6X C 0.97757(2) 1.00841(2) 0.49495(2) 0.1177(12) Uani 0.2442(11) 1 d D U P B
-1
C7X C 1.02857(2) 1.00016(2) 0.42629(2) 0.1470(13) Uani 0.2442(11) 1 d D U P B
-1
H7X H 1.0502 0.9454 0.4294 0.176 Uiso 0.2442(11) 1 calc R U P B -1
C8X C 1.05093(2) 1.06511(2) 0.35317(2) 0.1751(11) Uani 0.2442(11) 1 d D U P B
-1
C9X C 1.01609(2) 1.14592(2) 0.35288(2) 0.1685(15) Uani 0.2442(11) 1 d D U P B
-1
H9X H 1.0278 1.1928 0.3064 0.202 Uiso 0.2442(11) 1 calc R U P B -1
C10X C 0.96498(2) 1.15807(2) 0.41924(2) 0.1500(15) Uani 0.2442(11) 1 d D U P B
-1
H10X H 0.9434 1.2128 0.4161 0.180 Uiso 0.2442(11) 1 calc R U P B -1
S1X S 0.88656(2) 0.86806(2) 0.71502(2) 0.1302(7) Uani 0.2442(11) 1 d D U P B -1
O1X O 0.9785(3) 0.8228(3) 0.7410(3) 0.1308(14) Uani 0.2442(11) 1 d D U P B -1
O2X O 0.8340(4) 0.8928(3) 0.7757(2) 0.1109(10) Uani 0.2442(11) 1 d D U P B -1
O3X O 0.8449(3) 0.8206(2) 0.6906(3) 0.1303(8) Uani 0.2442(11) 1 d D U P B -1
S2X S 1.10989(2) 1.05392(2) 0.27430(2) 0.1852(8) Uani 0.2442(11) 1 d D U P B -1
O4X O 1.0455(3) 1.0346(3) 0.2384(2) 0.1905(9) Uani 0.2442(11) 1 d D U P B -1
O5X O 1.1822(3) 0.9825(3) 0.3026(4) 0.1870(15) Uani 0.2442(11) 1 d D U P B -1
O6X O 1.1425(4) 1.1282(3) 0.2242(3) 0.1826(13) Uani 0.2442(11) 1 d D U P B -1
C1Y C 0.95812(2) 1.00049(2) 0.56654(2) 0.1105(12) Uani 0.2558(11) 1 d D U P B
-2
H1Y H 0.9498 1.0539 0.5668 0.133 Uiso 0.2558(11) 1 calc R U P B -2
C2Y C 0.93043(2) 0.93761(2) 0.63510(2) 0.0949(9) Uani 0.2558(11) 1 d D U P B -2
C3Y C 0.94360(2) 0.85882(2) 0.63306(2) 0.1150(15) Uani 0.2558(11) 1 d D U P B
-2
H3Y H 0.9256 0.8138 0.6787 0.138 Uiso 0.2558(11) 1 calc R U P B -2
C4Y C 0.98269(2) 0.84662(2) 0.56469(2) 0.1261(14) Uani 0.2558(11) 1 d D U P B
-2
H4Y H 0.9910 0.7932 0.5645 0.151 Uiso 0.2558(11) 1 calc R U P B -2
C5Y C 1.01019(2) 0.91180(2) 0.49583(2) 0.1267(12) Uani 0.2558(11) 1 d D U P B
-2
C6Y C 0.99750(2) 0.99044(2) 0.49702(2) 0.1074(11) Uani 0.2558(11) 1 d D U P B
-2
C7Y C 1.02478(2) 1.05514(2) 0.42869(2) 0.1490(13) Uani 0.2558(11) 1 d D U P B
-2
H7Y H 1.0160 1.1082 0.4300 0.179 Uiso 0.2558(11) 1 calc R U P B -2
C8Y C 1.06414(2) 1.04629(2) 0.35888(2) 0.1873(9) Uani 0.2558(11) 1 d D U P B -2
C9Y C 1.07645(2) 0.96700(2) 0.35858(2) 0.1731(15) Uani 0.2558(11) 1 d D U P B
-2
H9Y H 1.1031 0.9582 0.3122 0.208 Uiso 0.2558(11) 1 calc R U P B -2
C10Y C 1.04970(2) 0.90132(2) 0.42620(2) 0.1428(15) Uani 0.2558(11) 1 d D U P B
-2
H10Y H 1.0585 0.8483 0.4250 0.171 Uiso 0.2558(11) 1 calc R U P B -2
S1Y S 0.87923(2) 0.95188(2) 0.71363(2) 0.0990(6) Uani 0.2558(11) 1 d D U P B -2
O1Y O 0.7895(3) 0.9938(3) 0.6867(3) 0.1052(13) Uani 0.2558(11) 1 d D U P B -2
O2Y O 0.8691(4) 0.8751(3) 0.7826(3) 0.0887(11) Uani 0.2558(11) 1 d D U P B -2
O3Y O 0.9210(3) 1.0027(2) 0.7344(3) 0.1011(8) Uani 0.2558(11) 1 d D U P B -2
S2Y S 1.10821(2) 1.11066(2) 0.28322(2) 0.2050(8) Uani 0.2558(11) 1 d D U P B -2
O4Y O 1.0796(4) 1.1245(4) 0.2107(2) 0.2053(11) Uani 0.2558(11) 1 d D U P B -2
O5Y O 1.2050(3) 1.0691(4) 0.2893(4) 0.1971(15) Uani 0.2558(11) 1 d D U P B -2
O6Y O 1.1002(5) 1.1880(2) 0.2937(3) 0.2065(15) Uani 0.2558(11) 1 d D U P B -2
F1Y F 0.4951(3) 0.7254(2) 0.1132(2) 0.1351(10) Uani 0.4285(19) 1 d D U P A 1
F2Y F 0.6329(3) 0.6440(2) 0.1251(3) 0.1584(10) Uani 0.4285(19) 1 d D U P A 1
F3Y F 0.6043(4) 0.7683(2) 0.1352(3) 0.1536(10) Uani 0.4285(19) 1 d D U P A 1
F4Y F 0.5517(3) 0.6596(2) 0.2316(2) 0.1234(11) Uani 0.4285(19) 1 d D U P A 1
C1_1 C 0.7886(2) 0.62286(16) 1.00157(16) 0.1028(10) Uani 1 1 d . U . C 2
H1_1 H 0.7366 0.6275 1.0375 0.123 Uiso 1 1 calc R U . C 2
C37_1 C 1.3193(2) 1.00278(15) 0.6158(2) 0.1676(9) Uani 1 1 d D U . C 2
H37A_1 H 1.3432 1.0517 0.5751 0.201 Uiso 1 1 calc R U . C 2
H37B_1 H 1.3009 1.0120 0.6653 0.201 Uiso 1 1 calc R U . C 2
C36_1 C 1.3917(2) 0.92713(17) 0.62969(17) 0.1638(9) Uani 1 1 d D U . C 2
H36_1 H 1.4456 0.9342 0.6481 0.197 Uiso 1 1 calc R U . C 2
C35_1 C 1.2375(2) 0.99124(15) 0.58857(16) 0.1425(9) Uani 1 1 d D U . C 2
H35_1 H 1.1889 1.0415 0.5792 0.171 Uiso 1 1 calc R U . C 2
C34_1 C 1.2660(3) 0.97688(16) 0.51262(15) 0.1390(10) Uani 1 1 d D U . C 2
H34A_1 H 1.2126 0.9691 0.4951 0.167 Uiso 1 1 calc R U . C 2
H34B_1 H 1.2885 1.0259 0.4706 0.167 Uiso 1 1 calc R U . C 2
C33_1 C 1.4202(2) 0.91428(19) 0.55285(18) 0.1607(10) Uani 1 1 d D U . C 2
H33A_1 H 1.4440 0.9631 0.5117 0.193 Uiso 1 1 calc R U . C 2
H33B_1 H 1.4694 0.8654 0.5612 0.193 Uiso 1 1 calc R U . C 2
C32_1 C 1.3547(2) 0.85160(18) 0.69184(18) 0.1568(10) Uani 1 1 d D U . C 2
H32A_1 H 1.4031 0.8021 0.7014 0.188 Uiso 1 1 calc R U . C 2
H32B_1 H 1.3362 0.8591 0.7422 0.188 Uiso 1 1 calc R U . C 2
C31_1 C 1.2006(2) 0.91557(15) 0.65109(18) 0.1338(10) Uani 1 1 d D U . C 2
H31A_1 H 1.1808 0.9235 0.7011 0.161 Uiso 1 1 calc R U . C 2
H31B_1 H 1.1471 0.9085 0.6331 0.161 Uiso 1 1 calc R U . C 2
C30_1 C 1.3398(2) 0.90161(14) 0.52551(16) 0.1261(9) Uani 1 1 d D U . C 2
H30_1 H 1.3588 0.8934 0.4750 0.151 Uiso 1 1 calc R U . C 2
C29_1 C 1.2741(2) 0.83899(14) 0.66504(14) 0.1210(8) Uani 1 1 d D U . C 2
H29_1 H 1.2503 0.7894 0.7063 0.145 Uiso 1 1 calc R U . C 2
C28_1 C 1.3045(2) 0.82694(13) 0.58804(15) 0.1142(8) Uani 1 1 d D U . C 2
C27_1 C 1.3307(2) 0.79008(16) 0.43191(16) 0.1009(10) Uani 1 1 d . U . C 2
H27_1 H 1.2901 0.8414 0.4215 0.121 Uiso 1 1 calc R U . C 2
C26_1 C 1.3745(2) 0.76904(16) 0.36808(16) 0.1015(10) Uani 1 1 d . U . C 2
C25_1 C 1.4298(2) 0.69183(15) 0.38526(17) 0.1039(11) Uani 1 1 d . U . C 2
H25_1 H 1.4593 0.6761 0.3432 0.125 Uiso 1 1 calc R U . C 2
C24_1 C 1.4423(2) 0.63845(15) 0.46108(15) 0.0969(10) Uani 1 1 d . U . C 2
H24_1 H 1.4795 0.5857 0.4710 0.116 Uiso 1 1 calc R U . C 2
C23_1 C 1.40148(19) 0.65960(14) 0.52497(16) 0.0950(9) Uani 1 1 d . U . C 2
C22_1 C 1.3453(2) 0.73758(14) 0.50947(16) 0.0941(9) Uani 1 1 d . U . C 2
C21_1 C 1.3040(2) 0.75589(15) 0.58005(16) 0.0993(9) Uani 1 1 d . U . C 2
C20_1 C 1.2745(2) 0.68120(15) 0.64516(15) 0.0928(9) Uani 1 1 d . U . C 2
C19_1 C 1.3337(2) 0.60540(15) 0.65811(15) 0.0928(9) Uani 1 1 d . U . C 2
C18_1 C 1.3145(2) 0.53428(15) 0.72041(15) 0.0982(10) Uani 1 1 d . U . C 2
H18_1 H 1.3562 0.4836 0.7304 0.118 Uiso 1 1 calc R U . C 2
C17_1 C 1.2358(2) 0.53748(16) 0.76701(16) 0.1063(10) Uani 1 1 d . U . C 2
H17_1 H 1.2234 0.4883 0.8104 0.128 Uiso 1 1 calc R U . C 2
C16_1 C 1.1726(2) 0.60880(15) 0.75443(15) 0.1054(10) Uani 1 1 d . U . C 2
C15_1 C 1.1930(2) 0.68177(15) 0.69169(15) 0.1045(10) Uani 1 1 d . U . C 2
H15_1 H 1.1502 0.7318 0.6814 0.125 Uiso 1 1 calc R U . C 2
C13_1 C 1.3629(2) 0.87519(17) 0.22186(18) 0.1116(12) Uani 1 1 d . U . C 2
C12_1 C 1.3183(2) 1.01945(16) 0.13488(16) 0.0989(10) Uani 1 1 d . U . C 2
H12_1 H 1.2925 1.0297 0.1807 0.119 Uiso 1 1 calc R U . C 2
C11_1 C 1.3595(2) 0.93907(17) 0.14347(17) 0.1038(10) Uani 1 1 d . U . C 2
C10_1 C 1.3967(2) 0.92537(18) 0.07547(17) 0.1080(11) Uani 1 1 d . U . C 2
H10_1 H 1.4263 0.8717 0.0790 0.130 Uiso 1 1 calc R U . C 2
C9_1 C 1.3900(2) 0.99068(17) 0.00327(17) 0.1099(11) Uani 1 1 d . U . C 2
H9_1 H 1.4137 0.9823 -0.0439 0.132 Uiso 1 1 calc R U . C 2
C8_1 C 1.3489(2) 1.06789(17) -0.00053(16) 0.1003(10) Uani 1 1 d . U . C 2
H8_1 H 1.3449 1.1129 -0.0506 0.120 Uiso 1 1 calc R U . C 2
C7_1 C 1.0881(3) 0.60917(17) 0.80422(18) 0.1124(11) Uani 1 1 d . U . C 2
C6_1 C 1.0211(3) 0.60635(18) 0.84665(18) 0.1174(11) Uani 1 1 d . U . C 2
C5_1 C 0.8912(2) 0.68437(17) 0.90130(15) 0.1020(10) Uani 1 1 d . U . C 2
H5_1 H 0.9119 0.7337 0.8651 0.122 Uiso 1 1 calc R U . C 2
C4_1 C 0.9391(2) 0.60887(17) 0.89904(17) 0.1081(10) Uani 1 1 d . U . C 2
C3_1 C 0.9047(2) 0.53769(17) 0.95284(17) 0.1082(10) Uani 1 1 d . U . C 2
H3_1 H 0.9331 0.4848 0.9536 0.130 Uiso 1 1 calc R U . C 2
C2_1 C 0.8302(2) 0.54598(17) 1.00356(16) 0.1106(11) Uani 1 1 d . U . C 2
H2_1 H 0.8067 0.4984 1.0406 0.133 Uiso 1 1 calc R U . C 2
C14_1 C 1.3632(2) 0.82859(17) 0.28964(17) 0.1095(12) Uani 1 1 d . U . C 2
C38_1 C 1.4895(2) 0.53601(19) 0.62235(16) 0.1232(11) Uani 0.574(3) 1 d D U P C
3
H38A_1 H 1.5298 0.5397 0.5734 0.148 Uiso 0.574(3) 1 calc R U P C 3
H38B_1 H 1.4665 0.4833 0.6439 0.148 Uiso 0.574(3) 1 calc R U P C 3
C39_1 C 1.5442(3) 0.5367(4) 0.6827(3) 0.1718(14) Uani 0.574(3) 1 d D U P C 3
H39A_1 H 1.5023 0.5434 0.7277 0.206 Uiso 0.574(3) 1 calc R U P C 3
H39B_1 H 1.5773 0.5837 0.6578 0.206 Uiso 0.574(3) 1 calc R U P C 3
C40_1 C 1.6124(3) 0.4553(3) 0.7127(3) 0.1759(15) Uani 0.574(3) 1 d D U P C 3
H40A_1 H 1.6399 0.4497 0.7589 0.211 Uiso 0.574(3) 1 calc R U P C 3
H40B_1 H 1.5824 0.4073 0.7277 0.211 Uiso 0.574(3) 1 calc R U P C 3
C41_1 C 1.6837(4) 0.4617(4) 0.6429(4) 0.2140(13) Uani 0.574(3) 1 d D U P C 3
H41A_1 H 1.6521 0.4652 0.5998 0.257 Uiso 0.574(3) 1 calc R U P C 3
H41B_1 H 1.7267 0.4084 0.6586 0.257 Uiso 0.574(3) 1 calc R U P C 3
C42_1 C 1.7421(3) 0.5303(3) 0.6061(3) 0.2287(14) Uani 0.574(3) 1 d D U P C 3
H42A_1 H 1.7933 0.5166 0.5699 0.274 Uiso 0.574(3) 1 calc R U P C 3
H42B_1 H 1.7047 0.5837 0.5757 0.274 Uiso 0.574(3) 1 calc R U P C 3
C43_1 C 1.7785(4) 0.5358(4) 0.6742(3) 0.2832(16) Uani 0.574(3) 1 d D U P C 3
H43A_1 H 1.8157 0.5792 0.6528 0.425 Uiso 0.5739 1 calc . U P C 3
H43B_1 H 1.8158 0.4828 0.7036 0.425 Uiso 0.5739 1 calc . U P C 3
H43C_1 H 1.7272 0.5491 0.7098 0.425 Uiso 0.5739 1 calc . U P C 3
C50_1 C 1.4895(2) 0.53601(19) 0.62235(16) 0.1232(11) Uani 0.426(3) 1 d D U P C
4
H50A_1 H 1.5374 0.5467 0.5773 0.148 Uiso 0.426(3) 1 calc R U P C 4
H50B_1 H 1.4690 0.4847 0.6313 0.148 Uiso 0.426(3) 1 calc R U P C 4
C44_1 C 1.5283(5) 0.5251(5) 0.6959(5) 0.146(3) Uiso 0.426(3) 1 d D U P C 4
H44A_1 H 1.4892 0.5651 0.7168 0.175 Uiso 0.426(3) 1 calc R U P C 4
H44B_1 H 1.5224 0.4691 0.7363 0.175 Uiso 0.426(3) 1 calc R U P C 4
C45_1 C 1.6201(6) 0.5346(8) 0.6892(6) 0.220(4) Uiso 0.426(3) 1 d D U P C 4
H45A_1 H 1.6197 0.5948 0.6658 0.264 Uiso 0.426(3) 1 calc R U P C 4
H45B_1 H 1.6540 0.5135 0.6492 0.264 Uiso 0.426(3) 1 calc R U P C 4
C46_1 C 1.6765(7) 0.4986(8) 0.7567(7) 0.278(5) Uiso 0.426(3) 1 d D U P C 4
H46_1 H 1.6839 0.4413 0.7894 0.333 Uiso 0.426(3) 1 calc R U P C 4
C47_1 C 1.7196(8) 0.5523(8) 0.7715(8) 0.310(7) Uiso 0.426(3) 1 d D U P C 4
H47A_1 H 1.7285 0.5254 0.8284 0.372 Uiso 0.426(3) 1 calc R U P C 4
H47B_1 H 1.6735 0.6031 0.7645 0.372 Uiso 0.426(3) 1 calc R U P C 4
C48_1 C 1.8096(9) 0.5820(10) 0.7285(12) 0.324(9) Uiso 0.426(3) 1 d D U P C 4
H48A_1 H 1.8222 0.6202 0.7480 0.486 Uiso 0.4261 1 calc . U P C 4
H48B_1 H 1.8044 0.6102 0.6715 0.486 Uiso 0.4261 1 calc . U P C 4
H48C_1 H 1.8595 0.5343 0.7387 0.486 Uiso 0.4261 1 calc . U P C 4
N1_1 N 0.81933(18) 0.68998(13) 0.95094(12) 0.1000(8) Uani 1 1 d . U . . .
N3_1 N 1.41185(18) 0.60571(13) 0.60341(13) 0.1007(8) Uani 1 1 d . U . . .
N2_1 N 1.31422(17) 1.08124(13) 0.06519(12) 0.0943(8) Uani 1 1 d . U . . .
C6_2 C 0.6306(4) 0.7724(2) 0.7098(2) 0.1686(15) Uani 1 1 d . U . . .
C37_2 C 1.1421(3) 0.6551(2) 0.4973(3) 0.1614(11) Uani 0.6409(19) 1 d D U P D 1
H37A_2 H 1.2015 0.6578 0.4646 0.194 Uiso 0.6409(19) 1 calc R U P D 1
H37B_2 H 1.1535 0.6191 0.5529 0.194 Uiso 0.6409(19) 1 calc R U P D 1
C36_2 C 1.0823(3) 0.6192(2) 0.4692(2) 0.1623(11) Uani 0.6409(19) 1 d D U P D 1
H36_2 H 1.1129 0.5624 0.4736 0.195 Uiso 0.6409(19) 1 calc R U P D 1
C35_2 C 1.0960(3) 0.7413(2) 0.4913(2) 0.1494(10) Uani 0.6409(19) 1 d D U P D 1
H35_2 H 1.1355 0.7650 0.5100 0.179 Uiso 0.6409(19) 1 calc R U P D 1
C34_2 C 1.0802(3) 0.7955(2) 0.4052(2) 0.1368(10) Uani 0.6409(19) 1 d D U P D 1
H34A_2 H 1.0506 0.8521 0.4000 0.164 Uiso 0.6409(19) 1 calc R U P D 1
H34B_2 H 1.1393 0.7986 0.3721 0.164 Uiso 0.6409(19) 1 calc R U P D 1
C33_2 C 1.0676(4) 0.6739(2) 0.38422(19) 0.1496(12) Uani 0.6409(19) 1 d D U P D
1
H33A_2 H 1.0301 0.6502 0.3644 0.180 Uiso 0.6409(19) 1 calc R U P D 1
H33B_2 H 1.1270 0.6771 0.3515 0.180 Uiso 0.6409(19) 1 calc R U P D 1
C32_2 C 0.9914(3) 0.6149(2) 0.5206(3) 0.1679(12) Uani 0.6409(19) 1 d D U P D 1
H32A_2 H 0.9524 0.5900 0.5036 0.201 Uiso 0.6409(19) 1 calc R U P D 1
H32B_2 H 1.0019 0.5795 0.5765 0.201 Uiso 0.6409(19) 1 calc R U P D 1
C31_2 C 1.0056(3) 0.7352(2) 0.5425(2) 0.1572(10) Uani 0.6409(19) 1 d D U P D 1
H31A_2 H 0.9751 0.7906 0.5404 0.189 Uiso 0.6409(19) 1 calc R U P D 1
H31B_2 H 1.0164 0.6989 0.5981 0.189 Uiso 0.6409(19) 1 calc R U P D 1
C30_2 C 1.0200(2) 0.7593(2) 0.3774(2) 0.1409(10) Uani 0.6409(19) 1 d D U P D 1
H30_2 H 1.0097 0.7950 0.3209 0.169 Uiso 0.6409(19) 1 calc R U P D 1
C29_2 C 0.9443(3) 0.7002(2) 0.5136(2) 0.1479(11) Uani 0.6409(19) 1 d D U P D 1
H29_2 H 0.8843 0.6974 0.5466 0.177 Uiso 0.6409(19) 1 calc R U P D 1
C28_2 C 0.9300(2) 0.7560(3) 0.4276(2) 0.1373(12) Uani 0.6409(19) 1 d D U P D 1
C88_2 C 0.9545(5) 0.7419(5) 0.3924(3) 0.1322(13) Uani 0.3591(19) 1 d D U P D 2
C89_2 C 1.0726(3) 0.6837(5) 0.4895(4) 0.1559(11) Uani 0.3591(19) 1 d D U P D 2
H89A_2 H 1.0632 0.7397 0.4890 0.187 Uiso 0.3591(19) 1 calc R U P D 2
H89B_2 H 1.0858 0.6431 0.5434 0.187 Uiso 0.3591(19) 1 calc R U P D 2
C90_2 C 0.9850(4) 0.6712(3) 0.4697(3) 0.1411(11) Uani 0.3591(19) 1 d D U P D 2
H90_2 H 0.9358 0.6704 0.5136 0.169 Uiso 0.3591(19) 1 calc R U P D 2
C91_2 C 1.0019(5) 0.5888(3) 0.4604(3) 0.1462(12) Uani 0.3591(19) 1 d D U P D 2
H91A_2 H 0.9455 0.5818 0.4467 0.175 Uiso 0.3591(19) 1 calc R U P D 2
H91B_2 H 1.0174 0.5428 0.5113 0.175 Uiso 0.3591(19) 1 calc R U P D 2
C92_2 C 1.1661(4) 0.5922(3) 0.4212(4) 0.1649(12) Uani 0.3591(19) 1 d D U P D 2
H92A_2 H 1.1800 0.5454 0.4721 0.198 Uiso 0.3591(19) 1 calc R U P D 2
H92B_2 H 1.2179 0.5889 0.3812 0.198 Uiso 0.3591(19) 1 calc R U P D 2
C93_2 C 1.0548(8) 0.6627(3) 0.3205(4) 0.1421(13) Uani 0.3591(19) 1 d D U P D 2
H93A_2 H 1.1050 0.6639 0.2781 0.170 Uiso 0.3591(19) 1 calc R U P D 2
H93B_2 H 0.9997 0.6577 0.3032 0.170 Uiso 0.3591(19) 1 calc R U P D 2
C94_2 C 1.0367(3) 0.7451(3) 0.3297(3) 0.1356(12) Uani 0.3591(19) 1 d D U P D 2
H94_2 H 1.0227 0.7923 0.2783 0.163 Uiso 0.3591(19) 1 calc R U P D 2
C95_2 C 1.1542(5) 0.6733(3) 0.4307(3) 0.1618(11) Uani 0.3591(19) 1 d D U P D 2
H95_2 H 1.2112 0.6781 0.4465 0.194 Uiso 0.3591(19) 1 calc R U P D 2
C96_2 C 1.0797(3) 0.5856(4) 0.3957(3) 0.1484(12) Uani 0.3591(19) 1 d D U P D 2
H96_2 H 1.0878 0.5338 0.3867 0.178 Uiso 0.3591(19) 1 calc R U P D 2
C97_2 C 1.1284(4) 0.7457(5) 0.3531(3) 0.1557(12) Uani 0.3591(19) 1 d D U P D 2
H97A_2 H 1.1769 0.7434 0.3103 0.187 Uiso 0.3591(19) 1 calc R U P D 2
H97B_2 H 1.1247 0.7982 0.3587 0.187 Uiso 0.3591(19) 1 calc R U P D 2
C27_2 C 0.8845(3) 0.90664(17) 0.26053(18) 0.1177(9) Uani 1 1 d . U . . .
H27_2 H 0.9319 0.9187 0.2782 0.141 Uiso 1 1 calc R U . . .
C38_2 C 0.6660(3) 0.72734(16) 0.31663(18) 0.1265(9) Uani 1 1 d D U . . .
H38A_2 H 0.6840 0.7387 0.2600 0.152 Uiso 1 1 calc R U . . .
H38B_2 H 0.6000 0.7490 0.3228 0.152 Uiso 1 1 calc R U . . .
C39_2 C 0.6830(2) 0.63537(17) 0.3637(2) 0.1326(11) Uani 0.949(3) 1 d D U P . .
H39A_2 H 0.6574 0.6245 0.4191 0.159 Uiso 0.949(3) 1 calc R U P . .
H39B_2 H 0.6491 0.6100 0.3427 0.159 Uiso 0.949(3) 1 calc R U P . .
C40_2 C 0.7794(2) 0.5936(2) 0.3641(2) 0.1438(11) Uani 0.949(3) 1 d D U P . .
H40A_2 H 0.7814 0.5332 0.3904 0.173 Uiso 0.949(3) 1 calc R U P . .
H40B_2 H 0.8104 0.6092 0.3962 0.173 Uiso 0.949(3) 1 calc R U P . .
C41_2 C 0.8316(3) 0.6129(2) 0.2843(2) 0.1439(12) Uani 0.949(3) 1 d D U P . .
H41A_2 H 0.8463 0.6689 0.2644 0.173 Uiso 0.949(3) 1 calc R U P . .
H41B_2 H 0.7929 0.6131 0.2473 0.173 Uiso 0.949(3) 1 calc R U P . .
C42_2 C 0.9189(3) 0.5515(3) 0.2855(2) 0.1638(15) Uani 0.949(3) 1 d D U P . .
H42A_2 H 0.9036 0.4961 0.3029 0.197 Uiso 0.949(3) 1 calc R U P . .
H42B_2 H 0.9556 0.5490 0.3252 0.197 Uiso 0.949(3) 1 calc R U P . .
C43_2 C 0.9770(4) 0.5717(3) 0.2059(3) 0.207(2) Uani 0.949(3) 1 d D U P . .
H43A_2 H 1.0322 0.5294 0.2113 0.311 Uiso 0.9489 1 calc . U P . .
H43B_2 H 0.9942 0.6258 0.1888 0.311 Uiso 0.9489 1 calc . U P . .
H43C_2 H 0.9420 0.5729 0.1665 0.311 Uiso 0.9489 1 calc . U P . .
C26_2 C 0.8650(3) 0.95148(18) 0.18248(18) 0.1180(9) Uani 1 1 d . U . . .
C25_2 C 0.7934(3) 0.93423(19) 0.15792(19) 0.1276(10) Uani 1 1 d . U . . .
H25_2 H 0.7795 0.9639 0.1047 0.153 Uiso 1 1 calc R U . . .
C24_2 C 0.7427(3) 0.87539(18) 0.20904(17) 0.1251(10) Uani 1 1 d . U . . .
H24_2 H 0.6932 0.8658 0.1918 0.150 Uiso 1 1 calc R U . . .
C23_2 C 0.7652(2) 0.83033(16) 0.28614(17) 0.1156(8) Uani 1 1 d . U . . .
C22_2 C 0.8375(2) 0.84491(16) 0.31361(17) 0.1161(8) Uani 1 1 d . U . . .
C21_2 C 0.8563(3) 0.7916(2) 0.3970(2) 0.1347(10) Uani 1 1 d . U . . .
C20_2 C 0.7683(3) 0.78057(18) 0.44766(18) 0.1264(8) Uani 1 1 d . U . . .
C19_2 C 0.7012(3) 0.76479(17) 0.41931(17) 0.1204(8) Uani 1 1 d . U . . .
C18_2 C 0.6210(3) 0.74728(19) 0.46491(18) 0.1339(9) Uani 1 1 d . U . . .
H18_2 H 0.5759 0.7345 0.4452 0.161 Uiso 1 1 calc R U . . .
C17_2 C 0.6054(3) 0.74817(18) 0.53978(19) 0.1456(9) Uani 1 1 d . U . . .
H17_2 H 0.5499 0.7355 0.5713 0.175 Uiso 1 1 calc R U . . .
C16_2 C 0.6702(3) 0.76736(18) 0.56892(19) 0.1536(10) Uani 1 1 d . U . . .
C15_2 C 0.7494(3) 0.78440(18) 0.52380(19) 0.1469(9) Uani 1 1 d . U . . .
H15_2 H 0.7932 0.7992 0.5430 0.176 Uiso 1 1 calc R U . . .
C14_2 C 0.9169(3) 1.01200(19) 0.12869(19) 0.1223(11) Uani 1 1 d . U . . .
C13_2 C 0.9636(3) 1.0570(2) 0.08134(19) 0.1245(11) Uani 1 1 d . U . . .
C12_2 C 1.0915(2) 1.12911(17) 0.05647(17) 0.1058(9) Uani 1 1 d . U . . .
H12_2 H 1.0997 1.1005 0.1111 0.127 Uiso 1 1 calc R U . . .
C11_2 C 1.0217(2) 1.11508(18) 0.02708(18) 0.1143(9) Uani 1 1 d . U . . .
C10_2 C 1.0129(3) 1.1538(2) -0.05163(19) 0.1249(11) Uani 1 1 d . U . . .
H10_2 H 0.9673 1.1439 -0.0731 0.150 Uiso 1 1 calc R U . . .
C9_2 C 1.0702(2) 1.2070(2) -0.0998(2) 0.1326(11) Uani 1 1 d . U . . .
H9_2 H 1.0644 1.2345 -0.1549 0.159 Uiso 1 1 calc R U . . .
C5_2 C 0.6733(3) 0.79166(17) 0.81930(16) 0.1196(8) Uani 1 1 d . U . . .
H5_2 H 0.7287 0.8071 0.7893 0.144 Uiso 1 1 calc R U . . .
C4_2 C 0.6112(3) 0.7712(2) 0.78532(18) 0.1423(10) Uani 1 1 d . U . . .
C3_2 C 0.5329(3) 0.7475(2) 0.8327(2) 0.1654(11) Uani 1 1 d . U . . .
H3_2 H 0.4903 0.7314 0.8133 0.198 Uiso 1 1 calc R U . . .
C2_2 C 0.5162(3) 0.7469(2) 0.9071(2) 0.1585(12) Uani 1 1 d . U . . .
H2_2 H 0.4619 0.7312 0.9392 0.190 Uiso 1 1 calc R U . . .
C1_2 C 0.5782(2) 0.76898(19) 0.93474(19) 0.1235(10) Uani 1 1 d . U . . .
H1_2 H 0.5654 0.7696 0.9861 0.148 Uiso 1 1 calc R U . . .
C8_2 C 1.1353(2) 1.22004(18) -0.06832(17) 0.1136(10) Uani 1 1 d . U . . .
H8_2 H 1.1745 1.2575 -0.1021 0.136 Uiso 1 1 calc R U . . .
C7_2 C 0.6500(4) 0.7724(2) 0.6460(2) 0.1742(15) Uani 1 1 d . U . . .
N1_2 N 0.65510(19) 0.78954(13) 0.89306(12) 0.1031(7) Uani 1 1 d . U . . .
N2_2 N 1.14636(19) 1.18136(13) 0.00997(13) 0.1051(8) Uani 1 1 d . U . . .
N3_2 N 0.7156(2) 0.77047(14) 0.34073(14) 0.1243(7) Uani 1 1 d . U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1_2 2.021(3) . ?
Pd1 N2_2 2.022(3) 2_776 ?
Pd1 N2_1 2.037(2) 2_776 ?
Pd1 N1_1 2.039(2) . ?
C1 N1 1.146(5) . ?
C1 C2 1.461(5) . ?
B3 F2X 1.276(5) . ?
B3 F4X 1.281(5) . ?
B3 F2Y 1.296(7) . ?
B3 F3Y 1.311(7) . ?
B3 F4Y 1.385(5) . ?
B3 F1X 1.385(6) . ?
B3 F1Y 1.514(7) . ?
B3 F3X 1.539(7) . ?
C1X C2X 1.3841(4) . ?
C1X C6X 1.4139(6) . ?
C2X C3X 1.4283(4) . ?
C2X S1X 1.6310(7) . ?
C3X C4X 1.4026(6) . ?
C4X C5X 1.4067(4) . ?
C5X C10X 1.4278(6) . ?
C5X C6X 1.4305(4) . ?
C6X C7X 1.4195(4) . ?
C7X C8X 1.4258(6) . ?
C8X C9X 1.4348(4) . ?
C8X S2X 1.6439(5) . ?
C9X C10X 1.4103(4) . ?
S1X O2X 1.435(5) . ?
S1X O3X 1.435(5) . ?
S1X O1X 1.494(4) . ?
S2X O6X 1.421(4) . ?
S2X O5X 1.458(4) . ?
S2X O4X 1.465(5) . ?
C1Y C2Y 1.3843(6) . ?
C1Y C6Y 1.3961(4) . ?
C2Y C3Y 1.4133(3) . ?
C2Y S1Y 1.6247(5) . ?
C3Y C4Y 1.3926(4) . ?
C4Y C5Y 1.4078(6) . ?
C5Y C10Y 1.4016(4) . ?
C5Y C6Y 1.4045(4) . ?
C6Y C7Y 1.3970(6) . ?
C7Y C8Y 1.3919(4) . ?
C8Y C9Y 1.4099(4) . ?
C8Y S2Y 1.5617(7) . ?
C9Y C10Y 1.3973(6) . ?
S1Y O3Y 1.444(5) . ?
S1Y O1Y 1.459(4) . ?
S1Y O2Y 1.464(4) . ?
S2Y O4Y 1.410(5) . ?
S2Y O6Y 1.475(5) . ?
S2Y O5Y 1.484(5) . ?
C1_1 N1_1 1.315(3) . ?
C1_1 C2_1 1.377(4) . ?
C37_1 C36_1 1.500(4) . ?
C37_1 C35_1 1.518(5) . ?
C36_1 C32_1 1.524(4) . ?
C36_1 C33_1 1.524(5) . ?
C35_1 C34_1 1.522(4) . ?
C35_1 C31_1 1.528(4) . ?
C34_1 C30_1 1.508(4) . ?
C33_1 C30_1 1.510(5) . ?
C32_1 C29_1 1.507(5) . ?
C31_1 C29_1 1.520(4) . ?
C30_1 C28_1 1.505(3) . ?
C29_1 C28_1 1.522(4) . ?
C28_1 C21_1 1.363(4) . ?
C27_1 C22_1 1.386(4) . ?
C27_1 C26_1 1.411(4) . ?
C26_1 C25_1 1.390(4) . ?
C26_1 C14_1 1.422(4) . ?
C25_1 C24_1 1.358(4) . ?
C24_1 C23_1 1.402(4) . ?
C23_1 N3_1 1.393(3) . ?
C23_1 C22_1 1.409(3) . ?
C22_1 C21_1 1.490(4) . ?
C21_1 C20_1 1.488(3) . ?
C20_1 C15_1 1.374(4) . ?
C20_1 C19_1 1.404(4) . ?
C19_1 C18_1 1.376(3) . ?
C19_1 N3_1 1.415(4) . ?
C18_1 C17_1 1.347(4) . ?
C17_1 C16_1 1.374(4) . ?
C16_1 C15_1 1.405(3) . ?
C16_1 C7_1 1.438(5) . ?
C13_1 C14_1 1.193(4) . ?
C13_1 C11_1 1.437(4) . ?
C12_1 N2_1 1.314(3) . ?
C12_1 C11_1 1.397(4) . ?
C11_1 C10_1 1.393(5) . ?
C10_1 C9_1 1.373(4) . ?
C9_1 C8_1 1.370(4) . ?
C8_1 N2_1 1.344(4) . ?
C7_1 C6_1 1.165(5) . ?
C6_1 C4_1 1.438(5) . ?
C5_1 N1_1 1.309(4) . ?
C5_1 C4_1 1.405(4) . ?
C4_1 C3_1 1.408(4) . ?
C3_1 C2_1 1.358(4) . ?
C38_1 N3_1 1.478(4) . ?
C38_1 C39_1 1.531(7) . ?
C39_1 C40_1 1.536(6) . ?
C40_1 C41_1 1.515(7) . ?
C41_1 C42_1 1.544(8) . ?
C42_1 C43_1 1.534(9) . ?
C50_1 N3_1 1.478(4) . ?
C50_1 C44_1 1.521(10) . ?
C44_1 C45_1 1.421(13) . ?
C45_1 C46_1 1.485(15) . ?
C46_1 C47_1 1.44(2) . ?
C47_1 C48_1 1.543(18) . ?
N2_1 Pd1 2.037(2) 2_776 ?
C6_2 C7_2 1.179(5) . ?
C6_2 C4_2 1.384(5) . ?
C37_2 C36_2 1.512(6) . ?
C37_2 C35_2 1.520(5) . ?
C36_2 C33_2 1.506(5) . ?
C36_2 C32_2 1.526(5) . ?
C35_2 C31_2 1.518(5) . ?
C35_2 C34_2 1.523(5) . ?
C34_2 C30_2 1.516(6) . ?
C33_2 C30_2 1.508(5) . ?
C32_2 C29_2 1.504(5) . ?
C31_2 C29_2 1.528(6) . ?
C30_2 C28_2 1.506(5) . ?
C29_2 C28_2 1.523(5) . ?
C28_2 C21_2 1.258(5) . ?
C88_2 C90_2 1.535(6) . ?
C88_2 C94_2 1.540(7) . ?
C88_2 C21_2 1.556(7) . ?
C89_2 C95_2 1.530(8) . ?
C89_2 C90_2 1.537(8) . ?
C90_2 C91_2 1.535(7) . ?
C91_2 C96_2 1.538(7) . ?
C92_2 C95_2 1.523(8) . ?
C92_2 C96_2 1.524(8) . ?
C93_2 C94_2 1.532(7) . ?
C93_2 C96_2 1.539(7) . ?
C94_2 C97_2 1.541(8) . ?
C95_2 C97_2 1.532(7) . ?
C27_2 C22_2 1.389(4) . ?
C27_2 C26_2 1.391(4) . ?
C38_2 N3_2 1.449(5) . ?
C38_2 C39_2 1.506(4) . ?
C39_2 C40_2 1.479(5) . ?
C40_2 C41_2 1.495(5) . ?
C41_2 C42_2 1.513(5) . ?
C42_2 C43_2 1.530(6) . ?
C26_2 C25_2 1.402(6) . ?
C26_2 C14_2 1.422(5) . ?
C25_2 C24_2 1.379(5) . ?
C24_2 C23_2 1.389(4) . ?
C23_2 N3_2 1.398(4) . ?
C23_2 C22_2 1.418(5) . ?
C22_2 C21_2 1.491(4) . ?
C21_2 C20_2 1.489(5) . ?
C20_2 C19_2 1.370(6) . ?
C20_2 C15_2 1.432(5) . ?
C19_2 C18_2 1.371(5) . ?
C19_2 N3_2 1.412(4) . ?
C18_2 C17_2 1.387(5) . ?
C17_2 C16_2 1.385(7) . ?
C16_2 C15_2 1.353(6) . ?
C16_2 C7_2 1.458(5) . ?
C14_2 C13_2 1.177(5) . ?
C13_2 C11_2 1.458(5) . ?
C12_2 N2_2 1.326(4) . ?
C12_2 C11_2 1.400(6) . ?
C11_2 C10_2 1.358(4) . ?
C10_2 C9_2 1.369(5) . ?
C9_2 C8_2 1.355(6) . ?
C5_2 N1_2 1.345(4) . ?
C5_2 C4_2 1.426(6) . ?
C4_2 C3_2 1.383(6) . ?
C3_2 C2_2 1.368(6) . ?
C2_2 C1_2 1.365(6) . ?
C1_2 N1_2 1.316(4) . ?
C8_2 N2_2 1.357(4) . ?
N2_2 Pd1 2.022(3) 2_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 Pd1 N2_2 178.13(10) . 2_776 ?
N1_2 Pd1 N2_1 92.30(10) . 2_776 ?
N2_2 Pd1 N2_1 88.80(10) 2_776 2_776 ?
N1_2 Pd1 N1_1 87.45(11) . . ?
N2_2 Pd1 N1_1 91.45(11) 2_776 . ?
N2_1 Pd1 N1_1 179.74(12) 2_776 . ?
N1 C1 C2 172.8(6) . . ?
F2X B3 F4X 124.6(4) . . ?
F2Y B3 F3Y 121.8(5) . . ?
F2Y B3 F4Y 112.5(4) . . ?
F3Y B3 F4Y 111.9(5) . . ?
F2X B3 F1X 112.8(4) . . ?
F4X B3 F1X 111.3(4) . . ?
F2Y B3 F1Y 105.8(5) . . ?
F3Y B3 F1Y 99.7(4) . . ?
F4Y B3 F1Y 102.0(4) . . ?
F2X B3 F3X 106.4(4) . . ?
F4X B3 F3X 102.0(4) . . ?
F1X B3 F3X 94.3(4) . . ?
C2X C1X C6X 130.832(19) . . ?
C1X C2X C3X 112.67(3) . . ?
C1X C2X S1X 121.82(2) . . ?
C3X C2X S1X 125.50(2) . . ?
C4X C3X C2X 119.90(3) . . ?
C3X C4X C5X 124.82(2) . . ?
C4X C5X C10X 124.18(2) . . ?
C4X C5X C6X 117.47(3) . . ?
C10X C5X C6X 118.35(3) . . ?
C1X C6X C7X 128.67(2) . . ?
C1X C6X C5X 114.30(3) . . ?
C7X C6X C5X 117.02(3) . . ?
C6X C7X C8X 127.08(2) . . ?
C7X C8X C9X 113.30(3) . . ?
C7X C8X S2X 126.15(2) . . ?
C9X C8X S2X 120.54(3) . . ?
C10X C9X C8X 122.23(3) . . ?
C9X C10X C5X 122.01(2) . . ?
O2X S1X O3X 115.3(3) . . ?
O2X S1X O1X 109.1(3) . . ?
O3X S1X O1X 110.7(3) . . ?
O2X S1X C2X 108.85(18) . . ?
O3X S1X C2X 106.86(16) . . ?
O1X S1X C2X 105.62(18) . . ?
O6X S2X O5X 113.6(3) . . ?
O6X S2X O4X 113.1(3) . . ?
O5X S2X O4X 109.5(3) . . ?
O6X S2X C8X 109.1(2) . . ?
O5X S2X C8X 106.5(3) . . ?
O4X S2X C8X 104.53(18) . . ?
C2Y C1Y C6Y 124.18(2) . . ?
C1Y C2Y C3Y 116.74(2) . . ?
C1Y C2Y S1Y 123.32(2) . . ?
C3Y C2Y S1Y 119.84(3) . . ?
C4Y C3Y C2Y 120.58(3) . . ?
C3Y C4Y C5Y 121.39(3) . . ?
C10Y C5Y C6Y 118.75(3) . . ?
C10Y C5Y C4Y 122.62(3) . . ?
C6Y C5Y C4Y 118.63(3) . . ?
C1Y C6Y C7Y 122.87(3) . . ?
C1Y C6Y C5Y 118.48(3) . . ?
C7Y C6Y C5Y 118.65(3) . . ?
C8Y C7Y C6Y 123.67(3) . . ?
C7Y C8Y C9Y 117.04(3) . . ?
C7Y C8Y S2Y 127.90(3) . . ?
C9Y C8Y S2Y 114.58(3) . . ?
C10Y C9Y C8Y 120.33(2) . . ?
C9Y C10Y C5Y 121.56(3) . . ?
O3Y S1Y O1Y 111.6(3) . . ?
O3Y S1Y O2Y 109.5(3) . . ?
O1Y S1Y O2Y 108.6(3) . . ?
O3Y S1Y C2Y 113.28(19) . . ?
O1Y S1Y C2Y 99.8(2) . . ?
O2Y S1Y C2Y 113.7(2) . . ?
O4Y S2Y O6Y 112.4(3) . . ?
O4Y S2Y O5Y 111.2(4) . . ?
O6Y S2Y O5Y 107.1(4) . . ?
O4Y S2Y C8Y 116.2(3) . . ?
O6Y S2Y C8Y 109.9(2) . . ?
O5Y S2Y C8Y 99.0(2) . . ?
N1_1 C1_1 C2_1 121.4(3) . . ?
C36_1 C37_1 C35_1 109.3(3) . . ?
C37_1 C36_1 C32_1 109.9(3) . . ?
C37_1 C36_1 C33_1 109.3(3) . . ?
C32_1 C36_1 C33_1 108.7(3) . . ?
C37_1 C35_1 C34_1 109.7(3) . . ?
C37_1 C35_1 C31_1 110.0(2) . . ?
C34_1 C35_1 C31_1 107.9(3) . . ?
C30_1 C34_1 C35_1 110.5(2) . . ?
C30_1 C33_1 C36_1 110.1(3) . . ?
C29_1 C32_1 C36_1 110.7(2) . . ?
C29_1 C31_1 C35_1 109.8(2) . . ?
C28_1 C30_1 C34_1 109.4(2) . . ?
C28_1 C30_1 C33_1 109.4(2) . . ?
C34_1 C30_1 C33_1 108.7(3) . . ?
C32_1 C29_1 C31_1 108.6(3) . . ?
C32_1 C29_1 C28_1 108.5(3) . . ?
C31_1 C29_1 C28_1 109.6(2) . . ?
C21_1 C28_1 C30_1 125.9(3) . . ?
C21_1 C28_1 C29_1 123.6(2) . . ?
C30_1 C28_1 C29_1 110.4(2) . . ?
C22_1 C27_1 C26_1 121.5(2) . . ?
C25_1 C26_1 C27_1 118.0(2) . . ?
C25_1 C26_1 C14_1 123.2(3) . . ?
C27_1 C26_1 C14_1 118.8(3) . . ?
C24_1 C25_1 C26_1 121.2(3) . . ?
C25_1 C24_1 C23_1 121.4(2) . . ?
N3_1 C23_1 C24_1 122.7(2) . . ?
N3_1 C23_1 C22_1 118.5(3) . . ?
C24_1 C23_1 C22_1 118.7(2) . . ?
C27_1 C22_1 C23_1 119.1(3) . . ?
C27_1 C22_1 C21_1 125.0(2) . . ?
C23_1 C22_1 C21_1 115.9(2) . . ?
C28_1 C21_1 C20_1 124.2(3) . . ?
C28_1 C21_1 C22_1 124.9(2) . . ?
C20_1 C21_1 C22_1 110.3(2) . . ?
C15_1 C20_1 C19_1 118.6(2) . . ?
C15_1 C20_1 C21_1 124.3(2) . . ?
C19_1 C20_1 C21_1 117.1(3) . . ?
C18_1 C19_1 C20_1 120.8(3) . . ?
C18_1 C19_1 N3_1 122.2(2) . . ?
C20_1 C19_1 N3_1 117.0(2) . . ?
C17_1 C18_1 C19_1 119.0(2) . . ?
C18_1 C17_1 C16_1 122.8(2) . . ?
C17_1 C16_1 C15_1 118.1(3) . . ?
C17_1 C16_1 C7_1 121.1(2) . . ?
C15_1 C16_1 C7_1 120.7(2) . . ?
C20_1 C15_1 C16_1 120.4(2) . . ?
C14_1 C13_1 C11_1 173.2(4) . . ?
N2_1 C12_1 C11_1 121.9(3) . . ?
C10_1 C11_1 C12_1 118.1(2) . . ?
C10_1 C11_1 C13_1 123.4(3) . . ?
C12_1 C11_1 C13_1 118.5(3) . . ?
C9_1 C10_1 C11_1 118.9(3) . . ?
C8_1 C9_1 C10_1 119.7(3) . . ?
N2_1 C8_1 C9_1 121.3(2) . . ?
C6_1 C7_1 C16_1 177.3(3) . . ?
C7_1 C6_1 C4_1 175.5(4) . . ?
N1_1 C5_1 C4_1 123.2(3) . . ?
C5_1 C4_1 C3_1 116.3(3) . . ?
C5_1 C4_1 C6_1 120.4(3) . . ?
C3_1 C4_1 C6_1 123.2(3) . . ?
C2_1 C3_1 C4_1 118.8(3) . . ?
C3_1 C2_1 C1_1 120.4(3) . . ?
C13_1 C14_1 C26_1 173.1(4) . . ?
N3_1 C38_1 C39_1 111.3(3) . . ?
C38_1 C39_1 C40_1 109.7(5) . . ?
C41_1 C40_1 C39_1 104.1(4) . . ?
C40_1 C41_1 C42_1 122.9(6) . . ?
C43_1 C42_1 C41_1 107.4(5) . . ?
N3_1 C50_1 C44_1 110.3(4) . . ?
C45_1 C44_1 C50_1 118.5(7) . . ?
C44_1 C45_1 C46_1 124.0(8) . . ?
C47_1 C46_1 C45_1 118.6(10) . . ?
C46_1 C47_1 C48_1 126.0(15) . . ?
C5_1 N1_1 C1_1 119.9(3) . . ?
C5_1 N1_1 Pd1 118.55(18) . . ?
C1_1 N1_1 Pd1 121.4(2) . . ?
C23_1 N3_1 C19_1 116.5(2) . . ?
C12_1 N2_1 C8_1 120.1(2) . . ?
C12_1 N2_1 Pd1 119.5(2) . 2_776 ?
C8_1 N2_1 Pd1 120.30(15) . 2_776 ?
C7_2 C6_2 C4_2 177.8(6) . . ?
C36_2 C37_2 C35_2 110.0(3) . . ?
C33_2 C36_2 C37_2 108.7(3) . . ?
C33_2 C36_2 C32_2 110.3(4) . . ?
C37_2 C36_2 C32_2 109.0(4) . . ?
C31_2 C35_2 C37_2 108.4(3) . . ?
C31_2 C35_2 C34_2 110.2(3) . . ?
C37_2 C35_2 C34_2 108.5(3) . . ?
C30_2 C34_2 C35_2 109.6(3) . . ?
C36_2 C33_2 C30_2 109.9(3) . . ?
C29_2 C32_2 C36_2 110.0(3) . . ?
C35_2 C31_2 C29_2 110.2(3) . . ?
C28_2 C30_2 C33_2 110.7(3) . . ?
C28_2 C30_2 C34_2 109.1(4) . . ?
C33_2 C30_2 C34_2 108.7(3) . . ?
C32_2 C29_2 C28_2 110.2(4) . . ?
C32_2 C29_2 C31_2 107.9(3) . . ?
C28_2 C29_2 C31_2 108.8(3) . . ?
C21_2 C28_2 C30_2 121.1(3) . . ?
C21_2 C28_2 C29_2 128.6(3) . . ?
C30_2 C28_2 C29_2 110.1(3) . . ?
C90_2 C88_2 C94_2 106.3(5) . . ?
C90_2 C88_2 C21_2 116.4(4) . . ?
C94_2 C88_2 C21_2 137.3(4) . . ?
C95_2 C89_2 C90_2 111.9(6) . . ?
C91_2 C90_2 C88_2 109.1(5) . . ?
C91_2 C90_2 C89_2 109.9(5) . . ?
C88_2 C90_2 C89_2 110.2(5) . . ?
C90_2 C91_2 C96_2 111.2(5) . . ?
C95_2 C92_2 C96_2 110.6(5) . . ?
C94_2 C93_2 C96_2 115.0(6) . . ?
C93_2 C94_2 C88_2 106.1(5) . . ?
C93_2 C94_2 C97_2 102.5(6) . . ?
C88_2 C94_2 C97_2 116.1(5) . . ?
C92_2 C95_2 C89_2 112.1(6) . . ?
C92_2 C95_2 C97_2 109.6(6) . . ?
C89_2 C95_2 C97_2 102.9(5) . . ?
C92_2 C96_2 C91_2 107.6(6) . . ?
C92_2 C96_2 C93_2 108.6(6) . . ?
C91_2 C96_2 C93_2 106.4(5) . . ?
C95_2 C97_2 C94_2 112.7(5) . . ?
C22_2 C27_2 C26_2 122.5(4) . . ?
N3_2 C38_2 C39_2 112.8(3) . . ?
C40_2 C39_2 C38_2 116.0(3) . . ?
C39_2 C40_2 C41_2 114.9(3) . . ?
C40_2 C41_2 C42_2 112.5(3) . . ?
C41_2 C42_2 C43_2 114.1(3) . . ?
C27_2 C26_2 C25_2 118.0(3) . . ?
C27_2 C26_2 C14_2 121.1(4) . . ?
C25_2 C26_2 C14_2 120.9(3) . . ?
C24_2 C25_2 C26_2 121.7(3) . . ?
C25_2 C24_2 C23_2 118.9(4) . . ?
C24_2 C23_2 N3_2 121.4(3) . . ?
C24_2 C23_2 C22_2 121.5(3) . . ?
N3_2 C23_2 C22_2 117.1(3) . . ?
C27_2 C22_2 C23_2 117.3(3) . . ?
C27_2 C22_2 C21_2 126.1(4) . . ?
C23_2 C22_2 C21_2 116.6(3) . . ?
C28_2 C21_2 C20_2 119.5(3) . . ?
C28_2 C21_2 C22_2 131.3(3) . . ?
C20_2 C21_2 C22_2 109.2(3) . . ?
C20_2 C21_2 C88_2 138.8(3) . . ?
C22_2 C21_2 C88_2 105.8(3) . . ?
C19_2 C20_2 C15_2 118.0(3) . . ?
C19_2 C20_2 C21_2 117.3(3) . . ?
C15_2 C20_2 C21_2 124.7(4) . . ?
C20_2 C19_2 C18_2 120.9(3) . . ?
C20_2 C19_2 N3_2 118.0(3) . . ?
C18_2 C19_2 N3_2 121.0(4) . . ?
C19_2 C18_2 C17_2 120.1(4) . . ?
C16_2 C17_2 C18_2 120.5(4) . . ?
C15_2 C16_2 C17_2 119.2(4) . . ?
C15_2 C16_2 C7_2 121.4(5) . . ?
C17_2 C16_2 C7_2 119.3(4) . . ?
C16_2 C15_2 C20_2 121.2(4) . . ?
C13_2 C14_2 C26_2 174.0(4) . . ?
C14_2 C13_2 C11_2 175.8(5) . . ?
N2_2 C12_2 C11_2 121.7(3) . . ?
C10_2 C11_2 C12_2 118.7(3) . . ?
C10_2 C11_2 C13_2 122.3(4) . . ?
C12_2 C11_2 C13_2 119.0(3) . . ?
C11_2 C10_2 C9_2 119.6(4) . . ?
C8_2 C9_2 C10_2 119.5(3) . . ?
N1_2 C5_2 C4_2 121.3(3) . . ?
C3_2 C4_2 C6_2 122.2(5) . . ?
C3_2 C4_2 C5_2 116.5(3) . . ?
C6_2 C4_2 C5_2 121.2(4) . . ?
C2_2 C3_2 C4_2 120.6(5) . . ?
C1_2 C2_2 C3_2 119.3(4) . . ?
N1_2 C1_2 C2_2 122.5(3) . . ?
C9_2 C8_2 N2_2 122.0(3) . . ?
C6_2 C7_2 C16_2 175.6(5) . . ?
C1_2 N1_2 C5_2 119.7(3) . . ?
C1_2 N1_2 Pd1 120.7(2) . . ?
C5_2 N1_2 Pd1 119.2(2) . . ?
C12_2 N2_2 C8_2 118.4(3) . . ?
C12_2 N2_2 Pd1 118.9(2) . 2_776 ?
C8_2 N2_2 Pd1 122.6(2) . 2_776 ?
C23_2 N3_2 C19_2 116.7(3) . . ?
C23_2 N3_2 C38_2 122.2(3) . . ?
C19_2 N3_2 C38_2 120.0(3) . . ?

loop_
_publ_author_adress
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;

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

data_sl123
_database_code_depnum_ccdc_archive 'CCDC 1053082'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_sl123               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Goniometer limitations and a highly unstable crystal
made collection of high resolution data impossible.
;
_vrf_PLAT029_sl123               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.822 Note  
RESPONSE: Goniometer limitations and a highly unstable crystal
made collection of high resolution data impossible.
;
_vrf_PLAT602_sl123               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Highly disordered solvent areas were treated with SQUEEZE.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.16(3)
_cell_angle_beta                 97.62(3)
_cell_angle_gamma                100.30(3)
_cell_formula_units_Z            2
_cell_length_a                   18.000(4)
_cell_length_b                   24.665(5)
_cell_length_c                   25.221(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     10184(4)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C192 H177 Fe2 N12 O15 Pd2 S4'
_chemical_formula_weight         3345.19
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        SL_123
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44258
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        18.933
_diffrn_reflns_theta_max         18.933
_diffrn_reflns_theta_min         0.873
_diffrn_source                   ?
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             3482
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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. 
;
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.118
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2050
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     5903
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.2947
_refine_ls_wR_factor_ref         0.3137
_refine_ls_weighting_details     
;w=1/[σ²(Fo²)+(0.2000P)²
] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          SQUEEZE
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9316
_reflns_number_total             13349
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_shelx_SHELXL_version_number     2014/7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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. 
;
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
N N 0.0061 0.0033
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
O O 0.0106 0.0060
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Pd Pd -0.9988 1.0072
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
S S 0.1246 0.1234
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Fe Fe 0.3463 0.8444
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;

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

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 Pd 0.02428(6) 0.25325(4) 0.05073(3) 0.0834(4) Uani 1 1 d . U . . .
Fe1 Fe -0.10277(12) 0.28004(9) -0.20848(8) 0.1082(7) Uani 1 1 d . U . . .
Pd02 Pd -0.35567(6) 0.24561(4) -0.56182(4) 0.0900(4) Uani 1 1 d . U . . .
Fe2 Fe 0.32468(13) 0.22086(10) 0.23174(8) 0.1130(7) Uani 1 1 d . U . . .
C1_1 C 0.1796(7) 0.2324(5) 0.0474(4) 0.104(3) Uani 1 1 d D U . . .
H1_1 H 0.1729 0.2223 0.0792 0.124 Uiso 1 1 calc R U . . .
C37_1 C 0.1558(9) 0.5725(5) -0.1942(7) 0.194(4) Uani 1 1 d D U . . .
H37A_1 H 0.1347 0.5962 -0.2136 0.232 Uiso 1 1 calc R U . . .
H37B_1 H 0.1719 0.5963 -0.1536 0.232 Uiso 1 1 calc R U . . .
C36_1 C 0.0936(7) 0.5184(5) -0.2023(5) 0.170(3) Uani 1 1 d D U . . .
H36_1 H 0.0497 0.5304 -0.1865 0.204 Uiso 1 1 calc R U . . .
C35_1 C 0.2249(7) 0.5561(5) -0.2173(5) 0.168(3) Uani 1 1 d D U . . .
H35_1 H 0.2646 0.5916 -0.2113 0.202 Uiso 1 1 calc R U . . .
C34_1 C 0.1282(8) 0.4818(6) -0.1717(5) 0.165(3) Uani 1 1 d D U . . .
H34A_1 H 0.1456 0.5050 -0.1311 0.198 Uiso 1 1 calc R U . . .
H34B_1 H 0.0892 0.4472 -0.1760 0.198 Uiso 1 1 calc R U . . .
C33_1 C 0.2559(7) 0.5182(5) -0.1873(6) 0.155(4) Uani 1 1 d D U . . .
H33A_1 H 0.3003 0.5070 -0.2020 0.186 Uiso 1 1 calc R U . . .
H33B_1 H 0.2727 0.5408 -0.1465 0.186 Uiso 1 1 calc R U . . .
C32_1 C 0.0683(6) 0.4830(6) -0.2659(5) 0.147(3) Uani 1 1 d D U . . .
H32A_1 H 0.0282 0.4482 -0.2722 0.177 Uiso 1 1 calc R U . . .
H32B_1 H 0.0471 0.5066 -0.2853 0.177 Uiso 1 1 calc R U . . .
C31_1 C 0.1971(8) 0.5196(5) -0.2809(5) 0.150(3) Uani 1 1 d D U . . .
H31A_1 H 0.1762 0.5433 -0.3004 0.180 Uiso 1 1 calc R U . . .
H31B_1 H 0.2403 0.5082 -0.2972 0.180 Uiso 1 1 calc R U . . .
C30_1 C 0.1951(7) 0.4632(4) -0.1966(4) 0.126(3) Uani 1 1 d D U . . .
H30_1 H 0.2166 0.4392 -0.1772 0.151 Uiso 1 1 calc R U . . .
C29_1 C 0.1354(6) 0.4646(4) -0.2902(4) 0.118(3) Uani 1 1 d D U . . .
H29_1 H 0.1183 0.4419 -0.3314 0.141 Uiso 1 1 calc R U . . .
C3_1 C 0.2576(6) 0.2416(5) -0.0194(4) 0.098(3) Uani 1 1 d D U . . .
H3_1 H 0.3033 0.2397 -0.0325 0.118 Uiso 1 1 calc R U . . .
C4_1 C 0.1987(6) 0.2581(5) -0.0479(4) 0.087(2) Uani 1 1 d D U . . .
C5_1 C 0.1336(5) 0.2619(4) -0.0264(4) 0.079(2) Uani 1 1 d D U . . .
H5_1 H 0.0951 0.2728 -0.0461 0.095 Uiso 1 1 calc R U . . .
C6_1 C 0.2082(6) 0.2715(5) -0.0986(4) 0.087(3) Uani 1 1 d D U . . .
C7_1 C 0.2227(6) 0.2834(5) -0.1382(4) 0.087(3) Uani 1 1 d D U . . .
N1_1 N 0.1199(6) 0.2511(4) 0.0213(4) 0.0859(19) Uani 1 1 d . U . . .
N3_1 N 0.2821(5) 0.3195(5) -0.3394(3) 0.099(2) Uani 1 1 d D U . . .
N2_1 N -0.2520(6) 0.2657(5) -0.5834(4) 0.103(2) Uani 1 1 d . U . . .
C41_1 C 0.376(2) 0.4545(19) -0.2886(19) 0.362(13) Uani 1 1 d D U . . .
C40_1 C 0.4214(15) 0.4162(10) -0.3122(11) 0.265(8) Uani 1 1 d D U . . .
H40A_1 H 0.4341 0.3962 -0.2862 0.318 Uiso 1 1 calc R U . . .
H40B_1 H 0.4694 0.4398 -0.3143 0.318 Uiso 1 1 calc R U . . .
C39_1 C 0.3844(10) 0.3668(10) -0.3749(8) 0.212(6) Uani 1 1 d D U . . .
H39A_1 H 0.3434 0.3781 -0.3948 0.254 Uiso 1 1 calc R U . . .
H39B_1 H 0.4232 0.3604 -0.3980 0.254 Uiso 1 1 calc R U . . .
C38_1 C 0.3529(9) 0.3117(7) -0.3617(6) 0.153(4) Uani 1 1 d D U . . .
H38A_1 H 0.3412 0.2767 -0.3963 0.183 Uiso 1 1 calc R U . . .
H38B_1 H 0.3909 0.3071 -0.3334 0.183 Uiso 1 1 calc R U . . .
C28_1 C 0.1694(7) 0.4276(4) -0.2610(4) 0.102(3) Uani 1 1 d D U . . .
C27_1 C 0.0885(5) 0.3343(4) -0.3869(4) 0.089(3) Uani 1 1 d D U . . .
H27_1 H 0.0475 0.3451 -0.3706 0.107 Uiso 1 1 calc R U . . .
C26_1 C 0.0793(5) 0.3121(5) -0.4461(4) 0.103(3) Uani 1 1 d D U . . .
C25_1 C 0.1410(6) 0.2950(6) -0.4698(3) 0.108(3) Uani 1 1 d D U . . .
H25_1 H 0.1372 0.2832 -0.5092 0.129 Uiso 1 1 calc R U . . .
C24_1 C 0.2072(5) 0.2954(5) -0.4356(4) 0.102(3) Uani 1 1 d D U . . .
H24_1 H 0.2456 0.2798 -0.4520 0.123 Uiso 1 1 calc R U . . .
C23_1 C 0.2167(5) 0.3193(4) -0.3760(3) 0.091(3) Uani 1 1 d D U . . .
C22_1 C 0.1573(5) 0.3406(4) -0.3520(3) 0.084(3) Uani 1 1 d D U . . .
C21_1 C 0.1771(7) 0.3713(5) -0.2878(5) 0.085(2) Uani 1 1 d . U . . .
C20_1 C 0.2162(5) 0.3375(4) -0.2604(3) 0.078(2) Uani 1 1 d D U . . .
C19_1 C 0.2735(5) 0.3146(4) -0.2866(3) 0.083(2) Uani 1 1 d D U . . .
C18_1 C 0.3157(5) 0.2833(4) -0.2617(4) 0.087(3) Uani 1 1 d D U . . .
H18_1 H 0.3547 0.2687 -0.2782 0.105 Uiso 1 1 calc R U . . .
C17_1 C 0.2999(5) 0.2739(4) -0.2133(3) 0.085(3) Uani 1 1 d D U . . .
H17_1 H 0.3280 0.2527 -0.1976 0.102 Uiso 1 1 calc R U . . .
C16_1 C 0.2421(5) 0.2960(4) -0.1874(3) 0.081(2) Uani 1 1 d D U . . .
C15_1 C 0.2008(5) 0.3278(4) -0.2112(3) 0.080(2) Uani 1 1 d D U . . .
H15_1 H 0.1624 0.3428 -0.1941 0.096 Uiso 1 1 calc R U . . .
C14_1 C 0.0069(7) 0.3068(6) -0.4826(5) 0.110(4) Uani 1 1 d D U . . .
C13_1 C -0.0446(7) 0.3035(6) -0.5167(5) 0.110(4) Uani 1 1 d D U . . .
C12_1 C -0.1876(7) 0.2779(5) -0.5444(4) 0.096(3) Uani 1 1 d D U . . .
H12_1 H -0.1908 0.2761 -0.5085 0.116 Uiso 1 1 calc R U . . .
C11_1 C -0.1165(6) 0.2929(6) -0.5571(4) 0.115(3) Uani 1 1 d D U . . .
C10_1 C -0.1120(6) 0.2998(7) -0.6093(5) 0.137(4) Uani 1 1 d D U . . .
H10_1 H -0.0645 0.3115 -0.6179 0.165 Uiso 1 1 calc R U . . .
C9_1 C -0.1793(7) 0.2890(6) -0.6475(4) 0.145(4) Uani 1 1 d D U . . .
H9_1 H -0.1778 0.2927 -0.6829 0.174 Uiso 1 1 calc R U . . .
C8_1 C -0.2497(6) 0.2725(6) -0.6337(5) 0.127(4) Uani 1 1 d D U . . .
H8_1 H -0.2953 0.2660 -0.6594 0.152 Uiso 1 1 calc R U . . .
C2_1 C 0.2467(6) 0.2283(5) 0.0284(4) 0.108(3) Uani 1 1 d D U . . .
H2_1 H 0.2849 0.2166 0.0476 0.130 Uiso 1 1 calc R U . . .
C4_2 C 0.0153(6) 0.4293(4) 0.0739(4) 0.087(3) Uani 1 1 d D U . . .
C37_2 C -0.4798(6) 0.2609(4) -0.1605(6) 0.121(3) Uani 1 1 d D U . . .
H37A_2 H -0.4839 0.2421 -0.1324 0.145 Uiso 1 1 calc R U . . .
H37B_2 H -0.5182 0.2369 -0.1950 0.145 Uiso 1 1 calc R U . . .
C36_2 C -0.4001(6) 0.2658(4) -0.1739(4) 0.104(3) Uani 1 1 d D U . . .
H36_2 H -0.3909 0.2261 -0.1888 0.125 Uiso 1 1 calc R U . . .
C35_2 C -0.4942(6) 0.3228(4) -0.1371(5) 0.126(3) Uani 1 1 d D U . . .
H35_2 H -0.5457 0.3202 -0.1281 0.151 Uiso 1 1 calc R U . . .
C34_2 C -0.3394(6) 0.3025(4) -0.1201(5) 0.100(3) Uani 1 1 d D U . . .
H34A_2 H -0.3421 0.2842 -0.0915 0.121 Uiso 1 1 calc R U . . .
H34B_2 H -0.2883 0.3051 -0.1289 0.121 Uiso 1 1 calc R U . . .
C33_2 C -0.4333(6) 0.3601(5) -0.0826(4) 0.122(3) Uani 1 1 d D U . . .
H33A_2 H -0.4418 0.3995 -0.0673 0.146 Uiso 1 1 calc R U . . .
H33B_2 H -0.4368 0.3423 -0.0537 0.146 Uiso 1 1 calc R U . . .
C32_2 C -0.3937(7) 0.2939(4) -0.2191(4) 0.114(3) Uani 1 1 d D U . . .
H32A_2 H -0.4312 0.2699 -0.2541 0.137 Uiso 1 1 calc R U . . .
H32B_2 H -0.3426 0.2968 -0.2277 0.137 Uiso 1 1 calc R U . . .
C31_2 C -0.4870(6) 0.3542(5) -0.1796(5) 0.134(3) Uani 1 1 d D U . . .
H31A_2 H -0.5274 0.3337 -0.2137 0.161 Uiso 1 1 calc R U . . .
H31B_2 H -0.4926 0.3943 -0.1626 0.161 Uiso 1 1 calc R U . . .
C30_2 C -0.3542(5) 0.3634(4) -0.0974(4) 0.106(3) Uani 1 1 d D U . . .
H30_2 H -0.3152 0.3874 -0.0625 0.127 Uiso 1 1 calc R U . . .
C29_2 C -0.4091(6) 0.3551(4) -0.1955(4) 0.115(3) Uani 1 1 d D U . . .
H29_2 H -0.4056 0.3737 -0.2243 0.138 Uiso 1 1 calc R U . . .
N1_2 N 0.0482(5) 0.3410(4) 0.0783(3) 0.081(2) Uani 1 1 d . U . . .
N3_2 N -0.2969(7) 0.5605(4) -0.0900(4) 0.135(3) Uani 1 1 d D U . . .
N2_2 N -0.3524(6) 0.3314(5) -0.5251(4) 0.106(2) Uani 1 1 d . U . . .
C21_2 C -0.2997(7) 0.4435(5) -0.1354(5) 0.097(3) Uani 1 1 d . U . . .
C43_2 C -0.6208(19) 0.4452(12) -0.0990(14) 0.307(13) Uani 1 1 d D U . . .
H43A_2 H -0.6569 0.4177 -0.0899 0.461 Uiso 1 1 calc . U . . .
H43B_2 H -0.5702 0.4384 -0.0921 0.461 Uiso 1 1 calc . U . . .
H43C_2 H -0.6359 0.4401 -0.1387 0.461 Uiso 1 1 calc . U . . .
C42_2 C -0.6202(15) 0.5025(11) -0.0648(11) 0.248(7) Uani 1 1 d D U . . .
H42A_2 H -0.6111 0.5073 -0.0246 0.298 Uiso 1 1 calc R U . . .
H42B_2 H -0.6688 0.5122 -0.0748 0.298 Uiso 1 1 calc R U . . .
C41_2 C -0.5539(14) 0.5415(12) -0.0774(12) 0.250(7) Uani 1 1 d D U . . .
H41_2 H -0.5713 0.5635 -0.0979 0.299 Uiso 1 1 calc R U . . .
C40_2 C -0.4629(13) 0.5534(9) -0.0639(10) 0.213(6) Uani 1 1 d D U . . .
H40_2 H -0.4399 0.5300 -0.0476 0.256 Uiso 1 1 calc R U . . .
C39_2 C -0.4127(12) 0.6008(8) -0.0763(9) 0.197(5) Uani 1 1 d D U . . .
H39_2 H -0.4358 0.6238 -0.0930 0.237 Uiso 1 1 calc R U . . .
C38_2 C -0.3272(10) 0.6126(7) -0.0631(7) 0.176(4) Uani 1 1 d D U . . .
H38_2 H -0.2957 0.6493 -0.0401 0.211 Uiso 1 1 calc R U . . .
C28_2 C -0.3472(6) 0.3920(4) -0.1417(5) 0.105(3) Uani 1 1 d D U . . .
C27_2 C -0.3020(7) 0.4534(4) -0.2323(4) 0.110(3) Uani 1 1 d D U . . .
H27_2 H -0.2972 0.4147 -0.2482 0.132 Uiso 1 1 calc R U . . .
C26_2 C -0.3095(8) 0.4868(4) -0.2669(4) 0.119(3) Uani 1 1 d D U . . .
C25_2 C -0.3156(8) 0.5448(4) -0.2427(4) 0.129(4) Uani 1 1 d D U . . .
H25_2 H -0.3208 0.5674 -0.2655 0.154 Uiso 1 1 calc R U . . .
C24_2 C -0.3139(7) 0.5689(4) -0.1845(4) 0.124(4) Uani 1 1 d D U . . .
H24_2 H -0.3178 0.6078 -0.1685 0.149 Uiso 1 1 calc R U . . .
C23_2 C -0.3064(7) 0.5362(4) -0.1501(3) 0.120(3) Uani 1 1 d D U . . .
C22_2 C -0.3016(7) 0.4773(4) -0.1747(3) 0.105(3) Uani 1 1 d D U . . .
C20_2 C -0.2434(6) 0.4809(3) -0.0804(4) 0.097(3) Uani 1 1 d D U . . .
C19_2 C -0.2471(6) 0.5402(4) -0.0569(4) 0.108(3) Uani 1 1 d D U . . .
C18_2 C -0.1996(7) 0.5768(4) -0.0045(4) 0.106(3) Uani 1 1 d D U . . .
H18_2 H -0.2044 0.6153 0.0127 0.127 Uiso 1 1 calc R U . . .
C17_2 C -0.1448(6) 0.5557(4) 0.0222(4) 0.103(3) Uani 1 1 d D U . . .
H17_2 H -0.1120 0.5806 0.0567 0.123 Uiso 1 1 calc R U . . .
C16_2 C -0.1384(5) 0.4980(4) -0.0018(4) 0.091(3) Uani 1 1 d D U . . .
C15_2 C -0.1879(5) 0.4610(3) -0.0539(4) 0.094(3) Uani 1 1 d D U . . .
H15_2 H -0.1832 0.4224 -0.0708 0.112 Uiso 1 1 calc R U . . .
C14_2 C -0.3147(9) 0.4618(6) -0.3275(5) 0.123(4) Uani 1 1 d D U . . .
C13_2 C -0.3258(9) 0.4425(6) -0.3786(5) 0.128(4) Uani 1 1 d D U . . .
C12_2 C -0.3389(8) 0.3582(4) -0.4664(4) 0.106(3) Uani 1 1 d D U . . .
H12_2 H -0.3316 0.3357 -0.4437 0.127 Uiso 1 1 calc R U . . .
C11_2 C -0.3360(9) 0.4174(5) -0.4400(4) 0.127(4) Uani 1 1 d D U . . .
C10_2 C -0.3445(9) 0.4525(5) -0.4731(5) 0.151(5) Uani 1 1 d D U . . .
H10_2 H -0.3389 0.4930 -0.4560 0.181 Uiso 1 1 calc R U . . .
C9_2 C -0.3613(8) 0.4251(5) -0.5318(5) 0.147(4) Uani 1 1 d D U . . .
H9_2 H -0.3691 0.4472 -0.5548 0.177 Uiso 1 1 calc R U . . .
C8_2 C -0.3668(8) 0.3649(5) -0.5573(4) 0.128(4) Uani 1 1 d D U . . .
H8_2 H -0.3807 0.3470 -0.5970 0.153 Uiso 1 1 calc R U . . .
C7_2 C -0.0825(6) 0.4751(4) 0.0255(4) 0.092(3) Uani 1 1 d D U . . .
C6_2 C -0.0373(6) 0.4558(4) 0.0471(4) 0.092(3) Uani 1 1 d D U . . .
C5_2 C 0.0061(6) 0.3691(3) 0.0534(4) 0.079(3) Uani 1 1 d D U . . .
H5_2 H -0.0314 0.3467 0.0206 0.095 Uiso 1 1 calc R U . . .
C3_2 C 0.0691(6) 0.4629(4) 0.1228(4) 0.102(3) Uani 1 1 d D U . . .
H3_2 H 0.0754 0.5036 0.1378 0.123 Uiso 1 1 calc R U . . .
C2_2 C 0.1137(6) 0.4355(4) 0.1494(4) 0.104(3) Uani 1 1 d D U . . .
H2_2 H 0.1508 0.4579 0.1825 0.125 Uiso 1 1 calc R U . . .
C1_2 C 0.1033(6) 0.3760(4) 0.1272(4) 0.095(3) Uani 1 1 d D U . . .
H1_2 H 0.1341 0.3581 0.1455 0.114 Uiso 1 1 calc R U . . .
C1_3 C -0.0779(6) 0.2722(5) 0.1337(4) 0.097(3) Uani 1 1 d D U . . .
H1_3 H -0.0318 0.2871 0.1607 0.116 Uiso 1 1 calc R U . . .
C37_3 C -0.2843(6) -0.0267(4) -0.3314(5) 0.098(3) Uani 1 1 d D U . . .
H37A_3 H -0.2833 -0.0405 -0.3720 0.117 Uiso 1 1 calc R U . . .
H37B_3 H -0.2460 -0.0408 -0.3121 0.117 Uiso 1 1 calc R U . . .
C36_3 C -0.2654(5) 0.0411(4) -0.3070(4) 0.087(2) Uani 1 1 d D U . . .
H36_3 H -0.2140 0.0568 -0.3122 0.104 Uiso 1 1 calc R U . . .
C35_3 C -0.3641(6) -0.0509(4) -0.3229(4) 0.093(2) Uani 1 1 d D U . . .
H35_3 H -0.3760 -0.0942 -0.3382 0.111 Uiso 1 1 calc R U . . .
C34_3 C -0.2675(5) 0.0629(5) -0.2436(4) 0.084(3) Uani 1 1 d D U . . .
H34A_3 H -0.2287 0.0505 -0.2228 0.101 Uiso 1 1 calc R U . . .
H34B_3 H -0.2565 0.1057 -0.2283 0.101 Uiso 1 1 calc R U . . .
C33_3 C -0.3655(7) -0.0294(4) -0.2596(4) 0.094(3) Uani 1 1 d D U . . .
H33A_3 H -0.3278 -0.0432 -0.2394 0.113 Uiso 1 1 calc R U . . .
H33B_3 H -0.4161 -0.0448 -0.2540 0.113 Uiso 1 1 calc R U . . .
C32_3 C -0.3254(5) 0.0625(4) -0.3380(4) 0.087(2) Uani 1 1 d D U . . .
H32A_3 H -0.3145 0.1053 -0.3222 0.105 Uiso 1 1 calc R U . . .
H32B_3 H -0.3237 0.0503 -0.3784 0.105 Uiso 1 1 calc R U . . .
C31_3 C -0.4230(6) -0.0299(4) -0.3546(4) 0.095(3) Uani 1 1 d D U . . .
H31A_3 H -0.4220 -0.0437 -0.3951 0.114 Uiso 1 1 calc R U . . .
H31B_3 H -0.4743 -0.0457 -0.3502 0.114 Uiso 1 1 calc R U . . .
C30_3 C -0.3467(5) 0.0375(4) -0.2363(4) 0.082(2) Uani 1 1 d D U . . .
H30_3 H -0.3475 0.0512 -0.1953 0.098 Uiso 1 1 calc R U . . .
C29_3 C -0.4048(5) 0.0365(4) -0.3307(3) 0.083(2) Uani 1 1 d D U . . .
H29_3 H -0.4434 0.0498 -0.3514 0.100 Uiso 1 1 calc R U . . .
N1_3 N -0.0762(6) 0.2530(4) 0.0793(4) 0.088(2) Uani 1 1 d . U . . .
N2_3 N -0.4604(6) 0.2234(4) -0.5429(4) 0.094(2) Uani 1 1 d . U . . .
N3_3 N -0.5911(5) 0.0887(4) -0.2107(3) 0.082(2) Uani 1 1 d D U . . .
C4_3 C -0.2119(6) 0.2229(5) 0.0556(4) 0.093(3) Uani 1 1 d D U . . .
C11_3 C -0.5386(6) 0.1976(5) -0.4831(4) 0.093(3) Uani 1 1 d D U . . .
C12_3 C -0.4676(5) 0.2078(5) -0.4982(4) 0.084(3) Uani 1 1 d D U . . .
H12_3 H -0.4245 0.2036 -0.4765 0.101 Uiso 1 1 calc R U . . .
C43_3 C -0.8270(14) 0.0676(10) -0.0279(9) 0.203(7) Uani 1 1 d D U . . .
H43A_3 H -0.8749 0.0479 -0.0224 0.305 Uiso 1 1 calc . U . . .
H43B_3 H -0.8044 0.1027 0.0052 0.305 Uiso 1 1 calc . U . . .
H43C_3 H -0.7924 0.0417 -0.0330 0.305 Uiso 1 1 calc . U . . .
C42_3 C -0.8416(11) 0.0836(9) -0.0796(7) 0.167(5) Uani 1 1 d D U . . .
H42A_3 H -0.8552 0.1215 -0.0691 0.200 Uiso 1 1 calc R U . . .
H42B_3 H -0.8846 0.0543 -0.1076 0.200 Uiso 1 1 calc R U . . .
C41_3 C -0.7711(10) 0.0870(8) -0.1056(7) 0.145(4) Uani 1 1 d D U . . .
H41A_3 H -0.7278 0.1145 -0.0764 0.174 Uiso 1 1 calc R U . . .
H41B_3 H -0.7594 0.0484 -0.1173 0.174 Uiso 1 1 calc R U . . .
C40_3 C -0.7793(8) 0.1060(7) -0.1564(6) 0.123(3) Uani 1 1 d D U . . .
H40A_3 H -0.8115 0.0736 -0.1896 0.148 Uiso 1 1 calc R U . . .
H40B_3 H -0.8043 0.1388 -0.1486 0.148 Uiso 1 1 calc R U . . .
C39_3 C -0.7018(7) 0.1246(6) -0.1693(5) 0.113(3) Uani 1 1 d D U . . .
H39A_3 H -0.6661 0.1495 -0.1337 0.135 Uiso 1 1 calc R U . . .
H39B_3 H -0.7064 0.1481 -0.1933 0.135 Uiso 1 1 calc R U . . .
C38_3 C -0.6693(7) 0.0735(5) -0.1990(5) 0.093(3) Uani 1 1 d D U . . .
H38A_3 H -0.6679 0.0491 -0.1757 0.112 Uiso 1 1 calc R U . . .
H38B_3 H -0.7045 0.0498 -0.2352 0.112 Uiso 1 1 calc R U . . .
C28_3 C -0.4063(5) 0.0603(4) -0.2666(4) 0.078(2) Uani 1 1 d D U . . .
C27_3 C -0.5008(4) 0.1360(4) -0.3158(3) 0.070(2) Uani 1 1 d D U . . .
H27_3 H -0.4519 0.1434 -0.3240 0.084 Uiso 1 1 calc R U . . .
C26_3 C -0.5619(5) 0.1463(4) -0.3470(3) 0.074(2) Uani 1 1 d D U . . .
C25_3 C -0.6334(5) 0.1379(4) -0.3328(4) 0.078(3) Uani 1 1 d D U . . .
H25_3 H -0.6744 0.1459 -0.3531 0.093 Uiso 1 1 calc R U . . .
C24_3 C -0.6449(4) 0.1179(4) -0.2890(3) 0.079(3) Uani 1 1 d D U . . .
H24_3 H -0.6936 0.1116 -0.2803 0.094 Uiso 1 1 calc R U . . .
C23_3 C -0.5831(5) 0.1069(4) -0.2575(3) 0.072(2) Uani 1 1 d D U . . .
C22_3 C -0.5113(5) 0.1144(4) -0.2720(3) 0.070(2) Uani 1 1 d D U . . .
C21_3 C -0.4480(6) 0.0953(5) -0.2406(4) 0.072(2) Uani 1 1 d . U . . .
C20_3 C -0.4527(4) 0.1132(5) -0.1788(3) 0.075(2) Uani 1 1 d D U . . .
C19_3 C -0.5262(5) 0.1039(5) -0.1666(3) 0.083(3) Uani 1 1 d D U . . .
C18_3 C -0.5341(5) 0.1118(6) -0.1106(3) 0.104(4) Uani 1 1 d D U . . .
H18_3 H -0.5830 0.1023 -0.1031 0.124 Uiso 1 1 calc R U . . .
C17_3 C -0.4710(5) 0.1335(6) -0.0663(3) 0.114(4) Uani 1 1 d D U . . .
H17_3 H -0.4773 0.1394 -0.0290 0.136 Uiso 1 1 calc R U . . .
C16_3 C -0.3966(5) 0.1468(5) -0.0772(3) 0.097(3) Uani 1 1 d D U . . .
C15_3 C -0.3882(5) 0.1380(4) -0.1328(3) 0.089(3) Uani 1 1 d D U . . .
H15_3 H -0.3395 0.1487 -0.1400 0.107 Uiso 1 1 calc R U . . .
C14_3 C -0.5523(7) 0.1663(5) -0.3943(4) 0.081(3) Uani 1 1 d D U . . .
C13_3 C -0.5467(7) 0.1806(5) -0.4343(4) 0.087(3) Uani 1 1 d D U . . .
C10_3 C -0.6038(6) 0.2014(6) -0.5170(4) 0.112(3) Uani 1 1 d D U . . .
H10_3 H -0.6524 0.1927 -0.5088 0.135 Uiso 1 1 calc R U . . .
C9_3 C -0.5943(7) 0.2184(5) -0.5633(4) 0.125(4) Uani 1 1 d D U . . .
H9_3 H -0.6366 0.2221 -0.5862 0.149 Uiso 1 1 calc R U . . .
C8_3 C -0.5218(7) 0.2299(6) -0.5755(4) 0.114(3) Uani 1 1 d D U . . .
H8_3 H -0.5152 0.2421 -0.6061 0.137 Uiso 1 1 calc R U . . .
C7_3 C -0.3325(6) 0.1756(6) -0.0291(4) 0.110(4) Uani 1 1 d D U . . .
C6_3 C -0.2812(6) 0.1972(6) 0.0110(4) 0.109(4) Uani 1 1 d D U . . .
C5_3 C -0.1401(5) 0.2282(5) 0.0403(4) 0.089(3) Uani 1 1 d D U . . .
H5_3 H -0.1375 0.2140 0.0017 0.107 Uiso 1 1 calc R U . . .
C3_3 C -0.2154(6) 0.2455(5) 0.1119(3) 0.101(3) Uani 1 1 d D U . . .
H3_3 H -0.2626 0.2441 0.1232 0.122 Uiso 1 1 calc R U . . .
C2_3 C -0.1468(6) 0.2708(5) 0.1520(4) 0.104(3) Uani 1 1 d D U . . .
H2_3 H -0.1471 0.2867 0.1908 0.124 Uiso 1 1 calc R U . . .
C1_4 C -0.0144(8) 0.1373(4) 0.0605(4) 0.111(4) Uani 1 1 d D U . . .
H1_4 H -0.0045 0.1596 0.0995 0.133 Uiso 1 1 calc R U . . .
C34_4 C 0.0777(7) 0.1595(4) -0.2898(4) 0.107(3) Uani 1 1 d D U . . .
H34A_4 H 0.1233 0.1758 -0.2592 0.129 Uiso 1 1 calc R U . . .
H34B_4 H 0.0352 0.1739 -0.2749 0.129 Uiso 1 1 calc R U . . .
C33_4 C 0.1265(6) 0.0712(5) -0.3317(4) 0.101(3) Uani 1 1 d D U . . .
H33A_4 H 0.1151 0.0284 -0.3444 0.121 Uiso 1 1 calc R U . . .
H33B_4 H 0.1716 0.0869 -0.3007 0.121 Uiso 1 1 calc R U . . .
C32_4 C 0.0218(6) 0.1536(4) -0.3874(5) 0.106(3) Uani 1 1 d D U . . .
H32A_4 H 0.0314 0.1663 -0.4189 0.127 Uiso 1 1 calc R U . . .
H32B_4 H -0.0218 0.1678 -0.3740 0.127 Uiso 1 1 calc R U . . .
C31_4 C 0.0719(6) 0.0638(5) -0.4286(4) 0.096(3) Uani 1 1 d D U . . .
H31A_4 H 0.0599 0.0211 -0.4405 0.115 Uiso 1 1 calc R U . . .
H31B_4 H 0.0814 0.0741 -0.4615 0.115 Uiso 1 1 calc R U . . .
C30_4 C 0.0590(5) 0.0926(4) -0.3102(4) 0.090(2) Uani 1 1 d D U . . .
H30_4 H 0.0494 0.0801 -0.2782 0.108 Uiso 1 1 calc R U . . .
C29_4 C 0.0037(5) 0.0872(4) -0.4075(4) 0.088(2) Uani 1 1 d D U . . .
H29_4 H -0.0418 0.0708 -0.4389 0.106 Uiso 1 1 calc R U . . .
N1_4 N -0.0036(6) 0.1655(4) 0.0238(4) 0.092(2) Uani 1 1 d . U . . .
N2_4 N -0.3580(6) 0.1593(4) -0.5979(4) 0.090(2) Uani 1 1 d . U . . .
N3_4 N -0.1158(5) -0.0963(3) -0.4022(3) 0.088(2) Uani 1 1 d D U . . .
C10_4 C -0.3605(6) 0.0391(4) -0.6472(4) 0.098(3) Uani 1 1 d D U . . .
H10_4 H -0.3636 -0.0012 -0.6633 0.118 Uiso 1 1 calc R U . . .
C12_4 C -0.3326(6) 0.1294(4) -0.5648(4) 0.083(3) Uani 1 1 d D U . . .
H12_4 H -0.3148 0.1492 -0.5255 0.099 Uiso 1 1 calc R U . . .
C19_4 C -0.0971(6) -0.0684(4) -0.3424(3) 0.080(3) Uani 1 1 d D U . . .
C20_4 C -0.0785(6) -0.0069(3) -0.3190(3) 0.074(2) Uani 1 1 d D U . . .
C43_4 C 0.1651(11) -0.0711(8) -0.3124(8) 0.161(6) Uani 1 1 d D U . . .
H43A_4 H 0.2061 -0.0690 -0.2828 0.242 Uiso 1 1 calc . U . . .
H43B_4 H 0.1188 -0.0686 -0.2976 0.242 Uiso 1 1 calc . U . . .
H43C_4 H 0.1790 -0.0389 -0.3254 0.242 Uiso 1 1 calc . U . . .
C42_4 C 0.1512(10) -0.1294(7) -0.3624(7) 0.137(4) Uani 1 1 d D U . . .
H42A_4 H 0.1996 -0.1412 -0.3650 0.164 Uiso 1 1 calc R U . . .
H42B_4 H 0.1159 -0.1597 -0.3553 0.164 Uiso 1 1 calc R U . . .
C41_4 C 0.1199(9) -0.1249(7) -0.4152(7) 0.135(4) Uani 1 1 d D U . . .
H41A_4 H 0.1210 -0.1607 -0.4459 0.161 Uiso 1 1 calc R U . . .
H41B_4 H 0.1543 -0.0924 -0.4198 0.161 Uiso 1 1 calc R U . . .
C40_4 C 0.0377(8) -0.1154(6) -0.4240(6) 0.122(4) Uani 1 1 d D U . . .
H40A_4 H 0.0380 -0.0761 -0.3985 0.146 Uiso 1 1 calc R U . . .
H40B_4 H 0.0227 -0.1172 -0.4630 0.146 Uiso 1 1 calc R U . . .
C39_4 C -0.0221(8) -0.1601(6) -0.4133(6) 0.114(4) Uani 1 1 d D U . . .
H39A_4 H -0.0173 -0.1994 -0.4348 0.136 Uiso 1 1 calc R U . . .
H39B_4 H -0.0111 -0.1545 -0.3729 0.136 Uiso 1 1 calc R U . . .
C38_4 C -0.1033(8) -0.1564(5) -0.4295(6) 0.106(3) Uani 1 1 d D U . . .
H38A_4 H -0.1172 -0.1680 -0.4708 0.127 Uiso 1 1 calc R U . . .
H38B_4 H -0.1372 -0.1842 -0.4184 0.127 Uiso 1 1 calc R U . . .
C37_4 C 0.1598(6) 0.1576(4) -0.3608(5) 0.112(3) Uani 1 1 d D U . . .
H37A_4 H 0.2054 0.1748 -0.3303 0.134 Uiso 1 1 calc R U . . .
H37B_4 H 0.1697 0.1703 -0.3923 0.134 Uiso 1 1 calc R U . . .
C36_4 C 0.0919(6) 0.1789(4) -0.3394(4) 0.108(3) Uani 1 1 d D U . . .
H36_4 H 0.1036 0.2221 -0.3262 0.129 Uiso 1 1 calc R U . . .
C35_4 C 0.1434(5) 0.0905(4) -0.3810(4) 0.103(3) Uani 1 1 d D U . . .
H35_4 H 0.1876 0.0767 -0.3945 0.123 Uiso 1 1 calc R U . . .
C28_4 C -0.0121(5) 0.0659(4) -0.3587(4) 0.083(2) Uani 1 1 d D U . . .
C27_4 C -0.1790(5) 0.0209(3) -0.4415(4) 0.077(3) Uani 1 1 d D U . . .
H27_4 H -0.1689 0.0619 -0.4274 0.092 Uiso 1 1 calc R U . . .
C26_4 C -0.2350(5) -0.0113(4) -0.4905(4) 0.078(3) Uani 1 1 d D U . . .
C25_4 C -0.2521(5) -0.0727(4) -0.5098(4) 0.082(3) Uani 1 1 d D U . . .
H25_4 H -0.2920 -0.0946 -0.5413 0.098 Uiso 1 1 calc R U . . .
C24_4 C -0.2108(6) -0.1012(3) -0.4829(4) 0.087(3) Uani 1 1 d D U . . .
H24_4 H -0.2205 -0.1422 -0.4975 0.104 Uiso 1 1 calc R U . . .
C23_4 C -0.1539(5) -0.0685(3) -0.4333(3) 0.077(2) Uani 1 1 d D U . . .
C22_4 C -0.1380(5) -0.0073(3) -0.4134(3) 0.075(2) Uani 1 1 d D U . . .
C21_4 C -0.0724(7) 0.0246(5) -0.3617(5) 0.079(2) Uani 1 1 d . U . . .
C18_4 C -0.0997(7) -0.1009(3) -0.3065(4) 0.090(3) Uani 1 1 d D U . . .
H18_4 H -0.1087 -0.1419 -0.3220 0.108 Uiso 1 1 calc R U . . .
C17_4 C -0.0889(7) -0.0726(3) -0.2481(3) 0.095(3) Uani 1 1 d D U . . .
H17_4 H -0.0911 -0.0946 -0.2244 0.114 Uiso 1 1 calc R U . . .
C16_4 C -0.0748(6) -0.0114(4) -0.2243(3) 0.090(3) Uani 1 1 d D U . . .
C15_4 C -0.0712(6) 0.0215(3) -0.2602(3) 0.083(3) Uani 1 1 d D U . . .
H15_4 H -0.0640 0.0623 -0.2447 0.099 Uiso 1 1 calc R U . . .
C14_4 C -0.2732(7) 0.0183(5) -0.5229(5) 0.089(3) Uani 1 1 d D U . . .
C13_4 C -0.3014(7) 0.0417(5) -0.5526(5) 0.094(3) Uani 1 1 d D U . . .
C11_4 C -0.3329(7) 0.0701(4) -0.5887(4) 0.086(3) Uani 1 1 d D U . . .
C9_4 C -0.3829(6) 0.0704(4) -0.6804(4) 0.097(3) Uani 1 1 d D U . . .
H9_4 H -0.3998 0.0512 -0.7199 0.116 Uiso 1 1 calc R U . . .
C8_4 C -0.3808(6) 0.1296(4) -0.6560(4) 0.091(3) Uani 1 1 d D U . . .
H8_4 H -0.3951 0.1499 -0.6794 0.109 Uiso 1 1 calc R U . . .
C7_4 C -0.0656(9) 0.0170(5) -0.1634(3) 0.111(4) Uani 1 1 d D U . . .
C6_4 C -0.0580(8) 0.0406(4) -0.1136(3) 0.104(4) Uani 1 1 d D U . . .
C5_4 C -0.0174(7) 0.1335(4) -0.0311(4) 0.093(3) Uani 1 1 d D U . . .
H5_4 H -0.0102 0.1529 -0.0566 0.112 Uiso 1 1 calc R U . . .
C4_4 C -0.0420(8) 0.0727(4) -0.0531(4) 0.106(3) Uani 1 1 d D U . . .
C3_4 C -0.0538(8) 0.0441(4) -0.0153(3) 0.119(4) Uani 1 1 d D U . . .
H3_4 H -0.0713 0.0032 -0.0287 0.143 Uiso 1 1 calc R U . . .
C2_4 C -0.0394(7) 0.0768(5) 0.0429(4) 0.122(4) Uani 1 1 d D U . . .
H2_4 H -0.0465 0.0584 0.0693 0.147 Uiso 1 1 calc R U . . .
S1_5 S -0.1196(3) 0.22967(19) -0.10099(14) 0.1189(13) Uani 1 1 d D U . . .
C5_5 C -0.2014(6) 0.2294(5) -0.2043(4) 0.100(2) Uani 1 1 d D U . . .
H5_5 H -0.2444 0.2435 -0.1888 0.120 Uiso 1 1 calc R U . . .
C4_5 C -0.1926(7) 0.2153(6) -0.2612(4) 0.113(3) Uani 1 1 d D U . . .
H4_5 H -0.2284 0.2182 -0.2925 0.135 Uiso 1 1 calc R U . . .
C3_5 C -0.1252(7) 0.1959(6) -0.2661(4) 0.125(3) Uani 1 1 d D U . . .
H3_5 H -0.1049 0.1833 -0.3012 0.150 Uiso 1 1 calc R U . . .
C2_5 C -0.0904(6) 0.1990(6) -0.2122(4) 0.115(2) Uani 1 1 d D U . . .
H2_5 H -0.0413 0.1887 -0.2031 0.138 Uiso 1 1 calc R U . . .
C1_5 C -0.1365(6) 0.2197(4) -0.1731(4) 0.100(2) Uani 1 1 d D U . . .
O3_5 O -0.1513(7) 0.2798(5) -0.0708(4) 0.149(3) Uani 1 1 d . U . . .
O2_5 O -0.1551(7) 0.1741(5) -0.0977(4) 0.146(3) Uani 1 1 d . U . . .
O1_5 O -0.0398(6) 0.2406(5) -0.0802(4) 0.138(3) Uani 1 1 d . U . . .
C1_6 C -0.0960(6) 0.3513(4) -0.2321(4) 0.135(2) Uani 1 1 d D U . . .
C2_6 C -0.1124(7) 0.3644(6) -0.1769(4) 0.131(2) Uani 1 1 d D U . . .
H2_6 H -0.1582 0.3771 -0.1653 0.157 Uiso 1 1 calc R U . . .
C3_6 C -0.0531(7) 0.3553(6) -0.1417(4) 0.142(3) Uani 1 1 d D U . . .
H3_6 H -0.0498 0.3608 -0.1011 0.171 Uiso 1 1 calc R U . . .
S1_6 S -0.1508(3) 0.3600(2) -0.2905(2) 0.1472(15) Uani 1 1 d D U . . .
O3_6 O -0.1216(9) 0.3276(7) -0.3407(5) 0.193(4) Uani 1 1 d . U . . .
O2_6 O -0.1312(7) 0.4229(6) -0.2796(7) 0.185(4) Uani 1 1 d . U . . .
O1_6 O -0.2329(7) 0.3359(5) -0.2908(5) 0.156(3) Uani 1 1 d . U . . .
C5_6 C -0.0261(7) 0.3333(7) -0.2307(5) 0.146(2) Uani 1 1 d D U . . .
H5_6 H -0.0001 0.3213 -0.2629 0.175 Uiso 1 1 calc R U . . .
C4_6 C -0.0017(7) 0.3338(7) -0.1751(5) 0.148(3) Uani 1 1 d D U . . .
H4_6 H 0.0454 0.3233 -0.1616 0.177 Uiso 1 1 calc R U . . .
S1_7 S 0.1545(2) 0.25898(19) 0.21363(15) 0.1171(12) Uani 1 1 d D U . . .
C5_7 C 0.3047(6) 0.2776(5) 0.1925(5) 0.135(2) Uani 1 1 d D U . . .
H5_7 H 0.3165 0.3207 0.2111 0.162 Uiso 1 1 calc R U . . .
C4_7 C 0.3551(6) 0.2454(6) 0.1686(6) 0.147(3) Uani 1 1 d D U . . .
H4_7 H 0.4077 0.2614 0.1659 0.177 Uiso 1 1 calc R U . . .
C3_7 C 0.3159(7) 0.1851(5) 0.1470(5) 0.149(3) Uani 1 1 d D U . . .
H3_7 H 0.3369 0.1518 0.1271 0.179 Uiso 1 1 calc R U . . .
C2_7 C 0.2427(6) 0.1812(5) 0.1607(5) 0.133(3) Uani 1 1 d D U . . .
H2_7 H 0.2034 0.1447 0.1519 0.159 Uiso 1 1 calc R U . . .
C1_7 C 0.2355(6) 0.2387(5) 0.1889(4) 0.119(2) Uani 1 1 d D U . . .
O3_7 O 0.1833(8) 0.3159(6) 0.2574(5) 0.184(4) Uani 1 1 d . U . . .
O2_7 O 0.1245(7) 0.2183(6) 0.2377(5) 0.173(3) Uani 1 1 d . U . . .
O1_7 O 0.1086(6) 0.2625(5) 0.1679(4) 0.144(3) Uani 1 1 d . U . . .
C1_8 C 0.4230(5) 0.2293(5) 0.2853(4) 0.114(2) Uani 1 1 d D U . . .
O1_8 O 0.5316(11) 0.3101(8) 0.2824(10) 0.332(6) Uani 1 1 d . U . . .
S1_8 S 0.5179(2) 0.2490(2) 0.27676(19) 0.1455(15) Uani 1 1 d D U . . .
O3_8 O 0.5252(9) 0.2124(12) 0.2230(6) 0.300(6) Uani 1 1 d . U . . .
O2_8 O 0.5676(5) 0.2441(5) 0.3244(4) 0.133(3) Uani 1 1 d . U . . .
C5_8 C 0.3790(6) 0.2685(5) 0.3115(5) 0.132(3) Uani 1 1 d D U . . .
H5_8 H 0.3962 0.3117 0.3278 0.158 Uiso 1 1 calc R U . . .
C4_8 C 0.3093(6) 0.2355(6) 0.3131(5) 0.133(3) Uani 1 1 d D U . . .
H4_8 H 0.2677 0.2512 0.3294 0.159 Uiso 1 1 calc R U . . .
C3_8 C 0.3059(6) 0.1752(5) 0.2827(6) 0.132(3) Uani 1 1 d D U . . .
H3_8 H 0.2626 0.1416 0.2754 0.158 Uiso 1 1 calc R U . . .
C2_8 C 0.3773(6) 0.1724(4) 0.2680(6) 0.126(2) Uani 1 1 d D U . . .
H2_8 H 0.3921 0.1362 0.2472 0.151 Uiso 1 1 calc R U . . .
O1_14 O -0.2184(12) 0.2282(7) -0.4367(7) 0.287(7) Uani 1 1 d D U . . .
C1_14 C -0.1595(11) 0.1981(9) -0.4318(12) 0.243(10) Uani 1 1 d D U . . .
H1A_14 H -0.1608 0.1693 -0.4685 0.364 Uiso 1 1 calc . U . . .
H1B_14 H -0.1674 0.1787 -0.4049 0.364 Uiso 1 1 calc . U . . .
H1C_14 H -0.1102 0.2259 -0.4185 0.364 Uiso 1 1 calc . U . . .
O1_18 O -0.10980(14) 0.4325(2) -0.39771(17) 0.385(13) Uani 1 1 d D . . . .
H1_18 H -0.05570(13) 0.4403(4) -0.3870(3) 0.577 Uiso 1 1 d D U . . .
H2_18 H -0.1247(3) 0.4004(2) -0.43295(16) 0.577 Uiso 1 1 d D U . . .
C1_9 C -0.2505(18) -0.0087(8) -0.0969(12) 0.278(12) Uani 1 1 d D U . . .
H1A_9 H -0.2926 -0.0308 -0.1288 0.417 Uiso 1 1 calc . U . . .
H1B_9 H -0.2605 -0.0175 -0.0638 0.417 Uiso 1 1 calc . U . . .
H1C_9 H -0.2037 -0.0194 -0.1060 0.417 Uiso 1 1 calc . U . . .
O1_9 O -0.2425(13) 0.0521(8) -0.0852(10) 0.306(9) Uani 1 1 d D U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N1_1 1.965(10) . ?
Pd01 N1_2 1.987(9) . ?
Pd01 N1_4 1.989(10) . ?
Pd01 N1_3 2.033(11) . ?
Fe1 C4_6 1.944(13) . ?
Fe1 C5_6 1.997(14) . ?
Fe1 C3_6 2.008(13) . ?
Fe1 C4_5 2.011(12) . ?
Fe1 C5_5 2.017(12) . ?
Fe1 C2_6 2.017(13) . ?
Fe1 C1_5 2.019(9) . ?
Fe1 C1_6 2.022(10) . ?
Fe1 C2_5 2.024(13) . ?
Fe1 C3_5 2.036(13) . ?
Pd02 N2_2 1.997(11) . ?
Pd02 N2_4 2.013(10) . ?
Pd02 N2_3 2.030(11) . ?
Pd02 N2_1 2.035(11) . ?
Fe2 C5_8 1.975(12) . ?
Fe2 C4_7 1.987(13) . ?
Fe2 C3_8 1.991(12) . ?
Fe2 C2_7 1.994(12) . ?
Fe2 C3_7 1.998(13) . ?
Fe2 C1_7 2.011(9) . ?
Fe2 C1_8 2.012(9) . ?
Fe2 C2_8 2.013(12) . ?
Fe2 C5_7 2.016(12) . ?
Fe2 C4_8 2.030(12) . ?
C1_1 C2_1 1.366(11) . ?
C1_1 N1_1 1.410(14) . ?
C37_1 C35_1 1.506(12) . ?
C37_1 C36_1 1.516(12) . ?
C36_1 C32_1 1.513(12) . ?
C36_1 C34_1 1.526(12) . ?
C35_1 C33_1 1.516(12) . ?
C35_1 C31_1 1.520(11) . ?
C34_1 C30_1 1.505(12) . ?
C33_1 C30_1 1.512(11) . ?
C32_1 C29_1 1.500(11) . ?
C31_1 C29_1 1.520(11) . ?
C30_1 C28_1 1.530(11) . ?
C29_1 C28_1 1.507(11) . ?
C3_1 C2_1 1.378(10) . ?
C3_1 C4_1 1.395(10) . ?
C4_1 C5_1 1.361(10) . ?
C4_1 C6_1 1.446(10) . ?
C5_1 N1_1 1.359(11) . ?
C6_1 C7_1 1.176(10) . ?
C7_1 C16_1 1.445(9) . ?
N3_1 C23_1 1.395(9) . ?
N3_1 C19_1 1.403(9) . ?
N3_1 C38_1 1.479(16) . ?
N2_1 C12_1 1.335(13) . ?
N2_1 C8_1 1.337(14) . ?
C41_1 C40_1 1.40(3) . ?
C40_1 C39_1 1.61(2) . ?
C39_1 C38_1 1.53(2) . ?
C28_1 C21_1 1.372(14) . ?
C27_1 C22_1 1.373(9) . ?
C27_1 C26_1 1.385(10) . ?
C26_1 C25_1 1.396(10) . ?
C26_1 C14_1 1.450(11) . ?
C25_1 C24_1 1.371(10) . ?
C24_1 C23_1 1.395(9) . ?
C23_1 C22_1 1.397(9) . ?
C22_1 C21_1 1.505(13) . ?
C21_1 C20_1 1.458(14) . ?
C20_1 C15_1 1.390(9) . ?
C20_1 C19_1 1.401(9) . ?
C19_1 C18_1 1.402(9) . ?
C18_1 C17_1 1.369(9) . ?
C17_1 C16_1 1.399(9) . ?
C16_1 C15_1 1.390(9) . ?
C14_1 C13_1 1.149(14) . ?
C13_1 C11_1 1.461(12) . ?
C12_1 C11_1 1.376(11) . ?
C11_1 C10_1 1.393(11) . ?
C10_1 C9_1 1.369(11) . ?
C9_1 C8_1 1.385(11) . ?
C4_2 C3_2 1.367(10) . ?
C4_2 C5_2 1.372(10) . ?
C4_2 C6_2 1.456(10) . ?
C37_2 C36_2 1.511(11) . ?
C37_2 C35_2 1.529(11) . ?
C36_2 C34_2 1.517(10) . ?
C36_2 C32_2 1.522(11) . ?
C35_2 C31_2 1.520(11) . ?
C35_2 C33_2 1.531(11) . ?
C34_2 C30_2 1.509(11) . ?
C33_2 C30_2 1.513(11) . ?
C32_2 C29_2 1.523(11) . ?
C31_2 C29_2 1.507(11) . ?
C30_2 C28_2 1.513(11) . ?
C29_2 C28_2 1.528(11) . ?
N1_2 C5_2 1.341(12) . ?
N1_2 C1_2 1.387(13) . ?
N3_2 C19_2 1.409(10) . ?
N3_2 C23_2 1.409(10) . ?
N3_2 C38_2 1.479(17) . ?
N2_2 C8_2 1.368(14) . ?
N2_2 C12_2 1.376(14) . ?
C21_2 C28_2 1.346(15) . ?
C21_2 C22_2 1.490(15) . ?
C21_2 C20_2 1.502(13) . ?
C43_2 C42_2 1.39(3) . ?
C42_2 C41_2 1.53(3) . ?
C41_2 C40_2 1.58(3) . ?
C40_2 C39_2 1.49(3) . ?
C39_2 C38_2 1.48(2) . ?
C27_2 C22_2 1.374(10) . ?
C27_2 C26_2 1.393(10) . ?
C26_2 C25_2 1.390(10) . ?
C26_2 C14_2 1.430(12) . ?
C25_2 C24_2 1.383(10) . ?
C24_2 C23_2 1.374(10) . ?
C23_2 C22_2 1.404(9) . ?
C20_2 C15_2 1.379(9) . ?
C20_2 C19_2 1.404(9) . ?
C19_2 C18_2 1.392(9) . ?
C18_2 C17_2 1.391(10) . ?
C17_2 C16_2 1.383(9) . ?
C16_2 C15_2 1.402(9) . ?
C16_2 C7_2 1.442(10) . ?
C14_2 C13_2 1.193(16) . ?
C13_2 C11_2 1.440(12) . ?
C12_2 C11_2 1.379(11) . ?
C11_2 C10_2 1.399(11) . ?
C10_2 C9_2 1.375(11) . ?
C9_2 C8_2 1.391(11) . ?
C7_2 C6_2 1.175(10) . ?
C3_2 C2_2 1.378(10) . ?
C2_2 C1_2 1.356(10) . ?
C1_3 N1_3 1.303(13) . ?
C1_3 C2_3 1.377(11) . ?
C37_3 C35_3 1.525(10) . ?
C37_3 C36_3 1.535(10) . ?
C36_3 C34_3 1.518(10) . ?
C36_3 C32_3 1.520(10) . ?
C35_3 C31_3 1.509(11) . ?
C35_3 C33_3 1.513(10) . ?
C34_3 C30_3 1.510(10) . ?
C33_3 C30_3 1.514(10) . ?
C32_3 C29_3 1.520(10) . ?
C31_3 C29_3 1.502(10) . ?
C30_3 C28_3 1.527(10) . ?
C29_3 C28_3 1.535(10) . ?
N1_3 C5_3 1.310(12) . ?
N2_3 C12_3 1.320(12) . ?
N2_3 C8_3 1.354(13) . ?
N3_3 C19_3 1.402(9) . ?
N3_3 C23_3 1.410(9) . ?
N3_3 C38_3 1.484(13) . ?
C4_3 C3_3 1.359(10) . ?
C4_3 C5_3 1.394(10) . ?
C4_3 C6_3 1.449(10) . ?
C11_3 C12_3 1.385(10) . ?
C11_3 C10_3 1.393(10) . ?
C11_3 C13_3 1.440(11) . ?
C43_3 C42_3 1.49(2) . ?
C42_3 C41_3 1.51(2) . ?
C41_3 C40_3 1.503(18) . ?
C40_3 C39_3 1.500(16) . ?
C39_3 C38_3 1.500(16) . ?
C28_3 C21_3 1.313(13) . ?
C27_3 C26_3 1.379(9) . ?
C27_3 C22_3 1.395(9) . ?
C26_3 C25_3 1.380(9) . ?
C26_3 C14_3 1.451(11) . ?
C25_3 C24_3 1.374(9) . ?
C24_3 C23_3 1.398(9) . ?
C23_3 C22_3 1.386(9) . ?
C22_3 C21_3 1.531(13) . ?
C21_3 C20_3 1.495(13) . ?
C20_3 C19_3 1.393(9) . ?
C20_3 C15_3 1.410(9) . ?
C19_3 C18_3 1.392(9) . ?
C18_3 C17_3 1.371(9) . ?
C17_3 C16_3 1.405(9) . ?
C16_3 C15_3 1.379(9) . ?
C16_3 C7_3 1.442(9) . ?
C14_3 C13_3 1.184(13) . ?
C10_3 C9_3 1.385(10) . ?
C9_3 C8_3 1.381(11) . ?
C7_3 C6_3 1.176(10) . ?
C3_3 C2_3 1.384(10) . ?
C1_4 N1_4 1.343(13) . ?
C1_4 C2_4 1.378(11) . ?
C34_4 C30_4 1.514(11) . ?
C34_4 C36_4 1.516(11) . ?
C33_4 C30_4 1.506(10) . ?
C33_4 C35_4 1.517(11) . ?
C32_4 C36_4 1.504(11) . ?
C32_4 C29_4 1.506(10) . ?
C31_4 C35_4 1.516(10) . ?
C31_4 C29_4 1.532(10) . ?
C30_4 C28_4 1.524(10) . ?
C29_4 C28_4 1.527(10) . ?
N1_4 C5_4 1.311(11) . ?
N2_4 C12_4 1.368(12) . ?
N2_4 C8_4 1.372(12) . ?
N3_4 C23_4 1.391(9) . ?
N3_4 C19_4 1.400(9) . ?
N3_4 C38_4 1.488(14) . ?
C10_4 C9_4 1.382(10) . ?
C10_4 C11_4 1.391(10) . ?
C12_4 C11_4 1.386(10) . ?
C19_4 C20_4 1.393(9) . ?
C19_4 C18_4 1.394(9) . ?
C20_4 C15_4 1.395(8) . ?
C20_4 C21_4 1.523(13) . ?
C43_4 C42_4 1.52(2) . ?
C42_4 C41_4 1.423(18) . ?
C41_4 C40_4 1.537(18) . ?
C40_4 C39_4 1.514(17) . ?
C39_4 C38_4 1.491(16) . ?
C37_4 C36_4 1.508(11) . ?
C37_4 C35_4 1.523(11) . ?
C28_4 C21_4 1.325(13) . ?
C27_4 C22_4 1.379(9) . ?
C27_4 C26_4 1.384(9) . ?
C26_4 C25_4 1.392(9) . ?
C26_4 C14_4 1.448(11) . ?
C25_4 C24_4 1.369(10) . ?
C24_4 C23_4 1.403(9) . ?
C23_4 C22_4 1.385(9) . ?
C22_4 C21_4 1.515(13) . ?
C18_4 C17_4 1.376(9) . ?
C17_4 C16_4 1.389(9) . ?
C16_4 C15_4 1.400(9) . ?
C16_4 C7_4 1.435(9) . ?
C14_4 C13_4 1.197(13) . ?
C13_4 C11_4 1.438(11) . ?
C9_4 C8_4 1.376(10) . ?
C7_4 C6_4 1.176(10) . ?
C6_4 C4_4 1.432(10) . ?
C5_4 C4_4 1.379(10) . ?
C4_4 C3_4 1.377(10) . ?
C3_4 C2_4 1.384(10) . ?
S1_5 O1_5 1.407(10) . ?
S1_5 O2_5 1.438(11) . ?
S1_5 O3_5 1.477(11) . ?
S1_5 C1_5 1.730(9) . ?
C5_5 C4_5 1.399(10) . ?
C5_5 C1_5 1.421(10) . ?
C4_5 C3_5 1.387(11) . ?
C3_5 C2_5 1.391(10) . ?
C2_5 C1_5 1.402(10) . ?
C1_6 C2_6 1.406(11) . ?
C1_6 C5_6 1.406(11) . ?
C1_6 S1_6 1.757(10) . ?
C2_6 C3_6 1.393(11) . ?
C3_6 C4_6 1.390(12) . ?
S1_6 O2_6 1.451(12) . ?
S1_6 O3_6 1.477(14) . ?
S1_6 O1_6 1.488(13) . ?
C5_6 C4_6 1.408(11) . ?
S1_7 O1_7 1.363(9) . ?
S1_7 O2_7 1.401(11) . ?
S1_7 O3_7 1.424(13) . ?
S1_7 C1_7 1.751(10) . ?
C5_7 C4_7 1.382(11) . ?
C5_7 C1_7 1.401(11) . ?
C4_7 C3_7 1.412(12) . ?
C3_7 C2_7 1.400(11) . ?
C2_7 C1_7 1.402(11) . ?
C1_8 C2_8 1.388(11) . ?
C1_8 C5_8 1.410(11) . ?
C1_8 S1_8 1.754(10) . ?
O1_8 S1_8 1.437(16) . ?
S1_8 O3_8 1.399(17) . ?
S1_8 O2_8 1.450(9) . ?
C5_8 C4_8 1.382(11) . ?
C4_8 C3_8 1.419(11) . ?
C3_8 C2_8 1.390(11) . ?
O1_14 C1_14 1.413(10) . ?
C1_9 O1_9 1.409(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Pd01 N1_2 91.9(4) . . ?
N1_1 Pd01 N1_4 90.2(4) . . ?
N1_2 Pd01 N1_4 177.8(4) . . ?
N1_1 Pd01 N1_3 178.2(4) . . ?
N1_2 Pd01 N1_3 89.7(4) . . ?
N1_4 Pd01 N1_3 88.2(4) . . ?
C4_6 Fe1 C5_6 41.8(4) . . ?
C4_6 Fe1 C3_6 41.2(4) . . ?
C5_6 Fe1 C3_6 69.0(4) . . ?
C4_6 Fe1 C4_5 163.9(5) . . ?
C5_6 Fe1 C4_5 126.8(4) . . ?
C3_6 Fe1 C4_5 154.5(5) . . ?
C4_6 Fe1 C5_5 153.3(4) . . ?
C5_6 Fe1 C5_5 163.1(4) . . ?
C3_6 Fe1 C5_5 118.5(5) . . ?
C4_5 Fe1 C5_5 40.6(3) . . ?
C4_6 Fe1 C2_6 69.3(4) . . ?
C5_6 Fe1 C2_6 68.8(4) . . ?
C3_6 Fe1 C2_6 40.5(4) . . ?
C4_5 Fe1 C2_6 120.9(5) . . ?
C5_5 Fe1 C2_6 106.3(5) . . ?
C4_6 Fe1 C1_5 117.7(4) . . ?
C5_6 Fe1 C1_5 155.0(4) . . ?
C3_6 Fe1 C1_5 105.1(4) . . ?
C4_5 Fe1 C1_5 68.8(4) . . ?
C5_5 Fe1 C1_5 41.2(3) . . ?
C2_6 Fe1 C1_5 123.3(4) . . ?
C4_6 Fe1 C1_6 69.8(4) . . ?
C5_6 Fe1 C1_6 41.0(4) . . ?
C3_6 Fe1 C1_6 68.6(4) . . ?
C4_5 Fe1 C1_6 108.9(4) . . ?
C5_5 Fe1 C1_6 125.0(4) . . ?
C2_6 Fe1 C1_6 40.7(3) . . ?
C1_5 Fe1 C1_6 161.3(5) . . ?
C4_6 Fe1 C2_5 106.8(5) . . ?
C5_6 Fe1 C2_5 121.6(5) . . ?
C3_6 Fe1 C2_5 124.5(4) . . ?
C4_5 Fe1 C2_5 67.8(4) . . ?
C5_5 Fe1 C2_5 68.3(4) . . ?
C2_6 Fe1 C2_5 160.8(4) . . ?
C1_5 Fe1 C2_5 40.6(3) . . ?
C1_6 Fe1 C2_5 157.2(4) . . ?
C4_6 Fe1 C3_5 126.2(5) . . ?
C5_6 Fe1 C3_5 109.9(5) . . ?
C3_6 Fe1 C3_5 162.4(5) . . ?
C4_5 Fe1 C3_5 40.1(3) . . ?
C5_5 Fe1 C3_5 67.8(4) . . ?
C2_6 Fe1 C3_5 156.8(4) . . ?
C1_5 Fe1 C3_5 68.1(4) . . ?
C1_6 Fe1 C3_5 122.9(4) . . ?
C2_5 Fe1 C3_5 40.1(3) . . ?
N2_2 Pd02 N2_4 179.2(4) . . ?
N2_2 Pd02 N2_3 90.7(4) . . ?
N2_4 Pd02 N2_3 89.5(4) . . ?
N2_2 Pd02 N2_1 90.8(5) . . ?
N2_4 Pd02 N2_1 89.1(4) . . ?
N2_3 Pd02 N2_1 178.1(4) . . ?
C5_8 Fe2 C4_7 119.0(5) . . ?
C5_8 Fe2 C3_8 69.6(4) . . ?
C4_7 Fe2 C3_8 162.6(5) . . ?
C5_8 Fe2 C2_7 162.4(4) . . ?
C4_7 Fe2 C2_7 69.7(4) . . ?
C3_8 Fe2 C2_7 106.6(5) . . ?
C5_8 Fe2 C3_7 155.0(5) . . ?
C4_7 Fe2 C3_7 41.5(4) . . ?
C3_8 Fe2 C3_7 124.8(5) . . ?
C2_7 Fe2 C3_7 41.1(3) . . ?
C5_8 Fe2 C1_7 124.9(4) . . ?
C4_7 Fe2 C1_7 69.1(4) . . ?
C3_8 Fe2 C1_7 120.0(4) . . ?
C2_7 Fe2 C1_7 41.0(3) . . ?
C3_7 Fe2 C1_7 68.8(4) . . ?
C5_8 Fe2 C1_8 41.4(3) . . ?
C4_7 Fe2 C1_8 106.8(4) . . ?
C3_8 Fe2 C1_8 68.9(4) . . ?
C2_7 Fe2 C1_8 154.8(4) . . ?
C3_7 Fe2 C1_8 119.8(4) . . ?
C1_7 Fe2 C1_8 162.9(5) . . ?
C5_8 Fe2 C2_8 68.8(4) . . ?
C4_7 Fe2 C2_8 125.4(5) . . ?
C3_8 Fe2 C2_8 40.6(3) . . ?
C2_7 Fe2 C2_8 120.2(5) . . ?
C3_7 Fe2 C2_8 107.7(5) . . ?
C1_7 Fe2 C2_8 155.3(4) . . ?
C1_8 Fe2 C2_8 40.3(3) . . ?
C5_8 Fe2 C5_7 107.3(5) . . ?
C4_7 Fe2 C5_7 40.4(3) . . ?
C3_8 Fe2 C5_7 155.6(5) . . ?
C2_7 Fe2 C5_7 68.6(4) . . ?
C3_7 Fe2 C5_7 68.3(4) . . ?
C1_7 Fe2 C5_7 40.7(3) . . ?
C1_8 Fe2 C5_7 125.7(4) . . ?
C2_8 Fe2 C5_7 162.6(4) . . ?
C5_8 Fe2 C4_8 40.3(3) . . ?
C4_7 Fe2 C4_8 154.3(5) . . ?
C3_8 Fe2 C4_8 41.3(4) . . ?
C2_7 Fe2 C4_8 125.8(5) . . ?
C3_7 Fe2 C4_8 163.2(5) . . ?
C1_7 Fe2 C4_8 108.0(4) . . ?
C1_8 Fe2 C4_8 68.1(4) . . ?
C2_8 Fe2 C4_8 67.9(4) . . ?
C5_7 Fe2 C4_8 120.8(5) . . ?
C2_1 C1_1 N1_1 123.4(9) . . ?
C35_1 C37_1 C36_1 111.9(10) . . ?
C32_1 C36_1 C37_1 108.1(11) . . ?
C32_1 C36_1 C34_1 109.8(10) . . ?
C37_1 C36_1 C34_1 108.3(11) . . ?
C37_1 C35_1 C33_1 108.4(11) . . ?
C37_1 C35_1 C31_1 107.3(11) . . ?
C33_1 C35_1 C31_1 108.8(10) . . ?
C30_1 C34_1 C36_1 109.9(9) . . ?
C30_1 C33_1 C35_1 111.1(9) . . ?
C29_1 C32_1 C36_1 110.2(9) . . ?
C29_1 C31_1 C35_1 110.7(9) . . ?
C34_1 C30_1 C33_1 108.3(10) . . ?
C34_1 C30_1 C28_1 110.7(9) . . ?
C33_1 C30_1 C28_1 109.0(9) . . ?
C32_1 C29_1 C28_1 110.9(10) . . ?
C32_1 C29_1 C31_1 109.0(10) . . ?
C28_1 C29_1 C31_1 108.8(9) . . ?
C2_1 C3_1 C4_1 118.8(9) . . ?
C5_1 C4_1 C3_1 118.5(8) . . ?
C5_1 C4_1 C6_1 121.5(8) . . ?
C3_1 C4_1 C6_1 119.9(8) . . ?
N1_1 C5_1 C4_1 125.8(8) . . ?
C7_1 C6_1 C4_1 174.2(11) . . ?
C6_1 C7_1 C16_1 177.6(11) . . ?
C5_1 N1_1 C1_1 113.7(10) . . ?
C5_1 N1_1 Pd01 125.9(7) . . ?
C1_1 N1_1 Pd01 120.2(7) . . ?
C23_1 N3_1 C19_1 118.1(8) . . ?
C23_1 N3_1 C38_1 119.3(9) . . ?
C19_1 N3_1 C38_1 121.2(8) . . ?
C12_1 N2_1 C8_1 121.2(11) . . ?
C12_1 N2_1 Pd02 118.8(8) . . ?
C8_1 N2_1 Pd02 119.7(7) . . ?
C41_1 C40_1 C39_1 116(3) . . ?
C38_1 C39_1 C40_1 103.1(16) . . ?
N3_1 C38_1 C39_1 107.6(14) . . ?
C21_1 C28_1 C29_1 125.7(9) . . ?
C21_1 C28_1 C30_1 125.3(9) . . ?
C29_1 C28_1 C30_1 109.0(8) . . ?
C22_1 C27_1 C26_1 121.1(7) . . ?
C27_1 C26_1 C25_1 118.5(6) . . ?
C27_1 C26_1 C14_1 120.7(9) . . ?
C25_1 C26_1 C14_1 120.8(9) . . ?
C24_1 C25_1 C26_1 120.9(7) . . ?
C25_1 C24_1 C23_1 119.8(7) . . ?
C24_1 C23_1 N3_1 122.0(8) . . ?
C24_1 C23_1 C22_1 119.5(6) . . ?
N3_1 C23_1 C22_1 118.4(7) . . ?
C27_1 C22_1 C23_1 119.7(6) . . ?
C27_1 C22_1 C21_1 125.5(8) . . ?
C23_1 C22_1 C21_1 114.8(7) . . ?
C28_1 C21_1 C20_1 125.6(10) . . ?
C28_1 C21_1 C22_1 122.8(10) . . ?
C20_1 C21_1 C22_1 110.9(9) . . ?
C15_1 C20_1 C19_1 119.8(6) . . ?
C15_1 C20_1 C21_1 124.7(8) . . ?
C19_1 C20_1 C21_1 115.5(7) . . ?
C20_1 C19_1 C18_1 119.0(6) . . ?
C20_1 C19_1 N3_1 118.5(7) . . ?
C18_1 C19_1 N3_1 122.2(8) . . ?
C17_1 C18_1 C19_1 120.6(7) . . ?
C18_1 C17_1 C16_1 120.7(6) . . ?
C15_1 C16_1 C17_1 119.1(6) . . ?
C15_1 C16_1 C7_1 120.2(7) . . ?
C17_1 C16_1 C7_1 120.7(7) . . ?
C16_1 C15_1 C20_1 120.7(7) . . ?
C13_1 C14_1 C26_1 170.9(17) . . ?
C14_1 C13_1 C11_1 171.4(16) . . ?
N2_1 C12_1 C11_1 120.4(8) . . ?
C12_1 C11_1 C10_1 119.7(7) . . ?
C12_1 C11_1 C13_1 122.1(10) . . ?
C10_1 C11_1 C13_1 118.2(11) . . ?
C9_1 C10_1 C11_1 118.3(9) . . ?
C10_1 C9_1 C8_1 120.2(8) . . ?
N2_1 C8_1 C9_1 120.0(8) . . ?
C1_1 C2_1 C3_1 119.7(9) . . ?
C3_2 C4_2 C5_2 119.1(8) . . ?
C3_2 C4_2 C6_2 120.8(8) . . ?
C5_2 C4_2 C6_2 119.8(8) . . ?
C36_2 C37_2 C35_2 108.9(8) . . ?
C37_2 C36_2 C34_2 110.5(9) . . ?
C37_2 C36_2 C32_2 110.3(9) . . ?
C34_2 C36_2 C32_2 109.6(8) . . ?
C31_2 C35_2 C37_2 111.6(9) . . ?
C31_2 C35_2 C33_2 107.1(9) . . ?
C37_2 C35_2 C33_2 109.2(9) . . ?
C30_2 C34_2 C36_2 108.4(7) . . ?
C30_2 C33_2 C35_2 108.8(8) . . ?
C36_2 C32_2 C29_2 108.0(8) . . ?
C29_2 C31_2 C35_2 109.1(8) . . ?
C34_2 C30_2 C33_2 110.5(9) . . ?
C34_2 C30_2 C28_2 109.3(9) . . ?
C33_2 C30_2 C28_2 110.6(9) . . ?
C31_2 C29_2 C32_2 113.1(9) . . ?
C31_2 C29_2 C28_2 108.3(9) . . ?
C32_2 C29_2 C28_2 108.3(8) . . ?
C5_2 N1_2 C1_2 116.5(8) . . ?
C5_2 N1_2 Pd01 121.0(6) . . ?
C1_2 N1_2 Pd01 122.2(7) . . ?
C19_2 N3_2 C23_2 117.8(8) . . ?
C19_2 N3_2 C38_2 121.2(9) . . ?
C23_2 N3_2 C38_2 120.1(9) . . ?
C8_2 N2_2 C12_2 117.5(10) . . ?
C8_2 N2_2 Pd02 121.4(7) . . ?
C12_2 N2_2 Pd02 121.1(7) . . ?
C28_2 C21_2 C22_2 127.9(10) . . ?
C28_2 C21_2 C20_2 122.4(11) . . ?
C22_2 C21_2 C20_2 109.0(9) . . ?
C43_2 C42_2 C41_2 105(3) . . ?
C42_2 C41_2 C40_2 135(3) . . ?
C39_2 C40_2 C41_2 122(2) . . ?
C38_2 C39_2 C40_2 122.3(19) . . ?
N3_2 C38_2 C39_2 113.7(13) . . ?
C21_2 C28_2 C30_2 127.6(9) . . ?
C21_2 C28_2 C29_2 123.8(10) . . ?
C30_2 C28_2 C29_2 108.5(8) . . ?
C22_2 C27_2 C26_2 120.3(7) . . ?
C25_2 C26_2 C27_2 119.5(7) . . ?
C25_2 C26_2 C14_2 119.1(9) . . ?
C27_2 C26_2 C14_2 121.3(9) . . ?
C24_2 C25_2 C26_2 119.9(7) . . ?
C23_2 C24_2 C25_2 120.9(7) . . ?
C24_2 C23_2 C22_2 119.3(6) . . ?
C24_2 C23_2 N3_2 122.8(8) . . ?
C22_2 C23_2 N3_2 117.6(7) . . ?
C27_2 C22_2 C23_2 120.0(6) . . ?
C27_2 C22_2 C21_2 123.9(8) . . ?
C23_2 C22_2 C21_2 116.0(7) . . ?
C15_2 C20_2 C19_2 119.6(6) . . ?
C15_2 C20_2 C21_2 124.0(7) . . ?
C19_2 C20_2 C21_2 116.4(7) . . ?
C18_2 C19_2 C20_2 119.6(6) . . ?
C18_2 C19_2 N3_2 123.1(7) . . ?
C20_2 C19_2 N3_2 117.2(6) . . ?
C17_2 C18_2 C19_2 119.8(6) . . ?
C16_2 C17_2 C18_2 120.9(6) . . ?
C17_2 C16_2 C15_2 118.9(6) . . ?
C17_2 C16_2 C7_2 121.8(7) . . ?
C15_2 C16_2 C7_2 119.3(7) . . ?
C20_2 C15_2 C16_2 120.9(6) . . ?
C13_2 C14_2 C26_2 173.5(16) . . ?
C14_2 C13_2 C11_2 176.8(16) . . ?
N2_2 C12_2 C11_2 122.1(8) . . ?
C12_2 C11_2 C10_2 120.0(8) . . ?
C12_2 C11_2 C13_2 119.7(10) . . ?
C10_2 C11_2 C13_2 120.3(10) . . ?
C9_2 C10_2 C11_2 117.9(9) . . ?
C10_2 C9_2 C8_2 120.8(8) . . ?
N2_2 C8_2 C9_2 121.4(8) . . ?
C6_2 C7_2 C16_2 179.2(11) . . ?
C7_2 C6_2 C4_2 176.9(14) . . ?
N1_2 C5_2 C4_2 123.5(8) . . ?
C4_2 C3_2 C2_2 119.2(8) . . ?
C1_2 C2_2 C3_2 119.8(8) . . ?
C2_2 C1_2 N1_2 122.0(8) . . ?
N1_3 C1_3 C2_3 121.2(9) . . ?
C35_3 C37_3 C36_3 109.4(7) . . ?
C34_3 C36_3 C32_3 108.5(8) . . ?
C34_3 C36_3 C37_3 110.0(8) . . ?
C32_3 C36_3 C37_3 109.3(8) . . ?
C31_3 C35_3 C33_3 110.0(8) . . ?
C31_3 C35_3 C37_3 108.9(8) . . ?
C33_3 C35_3 C37_3 109.7(8) . . ?
C30_3 C34_3 C36_3 108.9(7) . . ?
C35_3 C33_3 C30_3 108.9(7) . . ?
C29_3 C32_3 C36_3 109.1(7) . . ?
C29_3 C31_3 C35_3 109.2(7) . . ?
C34_3 C30_3 C33_3 111.1(8) . . ?
C34_3 C30_3 C28_3 109.0(8) . . ?
C33_3 C30_3 C28_3 110.9(8) . . ?
C31_3 C29_3 C32_3 111.0(8) . . ?
C31_3 C29_3 C28_3 111.6(8) . . ?
C32_3 C29_3 C28_3 107.9(7) . . ?
C1_3 N1_3 C5_3 120.8(10) . . ?
C1_3 N1_3 Pd01 122.3(7) . . ?
C5_3 N1_3 Pd01 116.6(7) . . ?
C12_3 N2_3 C8_3 121.4(10) . . ?
C12_3 N2_3 Pd02 121.6(7) . . ?
C8_3 N2_3 Pd02 116.8(7) . . ?
C19_3 N3_3 C23_3 118.3(7) . . ?
C19_3 N3_3 C38_3 119.5(7) . . ?
C23_3 N3_3 C38_3 118.9(7) . . ?
C3_3 C4_3 C5_3 119.1(8) . . ?
C3_3 C4_3 C6_3 121.5(9) . . ?
C5_3 C4_3 C6_3 119.3(8) . . ?
C12_3 C11_3 C10_3 119.5(7) . . ?
C12_3 C11_3 C13_3 121.0(8) . . ?
C10_3 C11_3 C13_3 119.4(9) . . ?
N2_3 C12_3 C11_3 120.8(8) . . ?
C43_3 C42_3 C41_3 110.5(16) . . ?
C40_3 C41_3 C42_3 114.2(14) . . ?
C39_3 C40_3 C41_3 110.7(12) . . ?
C40_3 C39_3 C38_3 113.3(12) . . ?
N3_3 C38_3 C39_3 116.3(10) . . ?
C21_3 C28_3 C30_3 124.8(8) . . ?
C21_3 C28_3 C29_3 128.2(8) . . ?
C30_3 C28_3 C29_3 106.9(7) . . ?
C26_3 C27_3 C22_3 120.7(6) . . ?
C27_3 C26_3 C25_3 119.3(6) . . ?
C27_3 C26_3 C14_3 121.2(8) . . ?
C25_3 C26_3 C14_3 119.5(8) . . ?
C24_3 C25_3 C26_3 121.0(6) . . ?
C25_3 C24_3 C23_3 119.8(6) . . ?
C22_3 C23_3 C24_3 119.7(6) . . ?
C22_3 C23_3 N3_3 118.3(6) . . ?
C24_3 C23_3 N3_3 122.0(7) . . ?
C23_3 C22_3 C27_3 119.3(6) . . ?
C23_3 C22_3 C21_3 117.7(7) . . ?
C27_3 C22_3 C21_3 122.9(7) . . ?
C28_3 C21_3 C20_3 126.4(9) . . ?
C28_3 C21_3 C22_3 124.1(9) . . ?
C20_3 C21_3 C22_3 108.6(8) . . ?
C19_3 C20_3 C15_3 118.8(6) . . ?
C19_3 C20_3 C21_3 116.9(7) . . ?
C15_3 C20_3 C21_3 124.3(7) . . ?
C18_3 C19_3 C20_3 119.6(6) . . ?
C18_3 C19_3 N3_3 120.9(7) . . ?
C20_3 C19_3 N3_3 119.5(6) . . ?
C17_3 C18_3 C19_3 121.0(7) . . ?
C18_3 C17_3 C16_3 120.1(6) . . ?
C15_3 C16_3 C17_3 119.2(6) . . ?
C15_3 C16_3 C7_3 121.9(8) . . ?
C17_3 C16_3 C7_3 118.5(7) . . ?
C16_3 C15_3 C20_3 120.8(6) . . ?
C13_3 C14_3 C26_3 177.4(12) . . ?
C14_3 C13_3 C11_3 178.9(13) . . ?
C9_3 C10_3 C11_3 118.3(9) . . ?
C8_3 C9_3 C10_3 120.0(8) . . ?
N2_3 C8_3 C9_3 120.0(8) . . ?
C6_3 C7_3 C16_3 177.2(15) . . ?
C7_3 C6_3 C4_3 173.2(12) . . ?
N1_3 C5_3 C4_3 121.1(8) . . ?
C4_3 C3_3 C2_3 118.2(9) . . ?
C1_3 C2_3 C3_3 119.3(8) . . ?
N1_4 C1_4 C2_4 122.8(9) . . ?
C30_4 C34_4 C36_4 109.4(7) . . ?
C30_4 C33_4 C35_4 110.7(8) . . ?
C36_4 C32_4 C29_4 109.3(8) . . ?
C35_4 C31_4 C29_4 109.7(7) . . ?
C33_4 C30_4 C34_4 109.0(8) . . ?
C33_4 C30_4 C28_4 109.0(8) . . ?
C34_4 C30_4 C28_4 110.7(8) . . ?
C32_4 C29_4 C28_4 110.9(8) . . ?
C32_4 C29_4 C31_4 110.8(8) . . ?
C28_4 C29_4 C31_4 107.4(8) . . ?
C5_4 N1_4 C1_4 117.9(9) . . ?
C5_4 N1_4 Pd01 120.8(7) . . ?
C1_4 N1_4 Pd01 121.2(7) . . ?
C12_4 N2_4 C8_4 118.1(9) . . ?
C12_4 N2_4 Pd02 120.2(6) . . ?
C8_4 N2_4 Pd02 121.6(7) . . ?
C23_4 N3_4 C19_4 117.2(7) . . ?
C23_4 N3_4 C38_4 122.3(8) . . ?
C19_4 N3_4 C38_4 120.1(8) . . ?
C9_4 C10_4 C11_4 117.6(8) . . ?
N2_4 C12_4 C11_4 121.2(7) . . ?
C20_4 C19_4 C18_4 120.0(6) . . ?
C20_4 C19_4 N3_4 118.7(7) . . ?
C18_4 C19_4 N3_4 121.3(7) . . ?
C19_4 C20_4 C15_4 119.4(6) . . ?
C19_4 C20_4 C21_4 115.9(7) . . ?
C15_4 C20_4 C21_4 124.6(7) . . ?
C41_4 C42_4 C43_4 111.6(14) . . ?
C42_4 C41_4 C40_4 118.4(14) . . ?
C39_4 C40_4 C41_4 114.0(13) . . ?
C38_4 C39_4 C40_4 114.4(13) . . ?
N3_4 C38_4 C39_4 113.2(10) . . ?
C36_4 C37_4 C35_4 110.3(8) . . ?
C32_4 C36_4 C37_4 109.5(9) . . ?
C32_4 C36_4 C34_4 110.4(9) . . ?
C37_4 C36_4 C34_4 109.1(9) . . ?
C31_4 C35_4 C33_4 107.5(8) . . ?
C31_4 C35_4 C37_4 109.4(9) . . ?
C33_4 C35_4 C37_4 109.1(8) . . ?
C21_4 C28_4 C30_4 125.6(9) . . ?
C21_4 C28_4 C29_4 125.4(8) . . ?
C30_4 C28_4 C29_4 108.3(7) . . ?
C22_4 C27_4 C26_4 120.6(6) . . ?
C27_4 C26_4 C25_4 119.2(6) . . ?
C27_4 C26_4 C14_4 120.6(8) . . ?
C25_4 C26_4 C14_4 120.1(8) . . ?
C24_4 C25_4 C26_4 120.6(6) . . ?
C25_4 C24_4 C23_4 119.9(6) . . ?
C22_4 C23_4 N3_4 119.3(6) . . ?
C22_4 C23_4 C24_4 119.4(6) . . ?
N3_4 C23_4 C24_4 121.2(7) . . ?
C27_4 C22_4 C23_4 120.1(6) . . ?
C27_4 C22_4 C21_4 123.9(7) . . ?
C23_4 C22_4 C21_4 115.9(7) . . ?
C28_4 C21_4 C22_4 125.2(10) . . ?
C28_4 C21_4 C20_4 124.9(9) . . ?
C22_4 C21_4 C20_4 108.8(9) . . ?
C17_4 C18_4 C19_4 120.2(6) . . ?
C18_4 C17_4 C16_4 120.5(6) . . ?
C17_4 C16_4 C15_4 119.5(6) . . ?
C17_4 C16_4 C7_4 119.5(7) . . ?
C15_4 C16_4 C7_4 121.0(7) . . ?
C20_4 C15_4 C16_4 120.1(6) . . ?
C13_4 C14_4 C26_4 175.2(13) . . ?
C14_4 C13_4 C11_4 178.1(15) . . ?
C12_4 C11_4 C10_4 120.5(7) . . ?
C12_4 C11_4 C13_4 118.9(8) . . ?
C10_4 C11_4 C13_4 120.5(9) . . ?
C8_4 C9_4 C10_4 121.0(7) . . ?
N2_4 C8_4 C9_4 121.4(8) . . ?
C6_4 C7_4 C16_4 179.6(12) . . ?
C7_4 C6_4 C4_4 174.6(15) . . ?
N1_4 C5_4 C4_4 123.9(8) . . ?
C3_4 C4_4 C5_4 118.0(8) . . ?
C3_4 C4_4 C6_4 120.9(8) . . ?
C5_4 C4_4 C6_4 121.0(8) . . ?
C4_4 C3_4 C2_4 119.3(9) . . ?
C1_4 C2_4 C3_4 118.2(9) . . ?
O1_5 S1_5 O2_5 107.4(7) . . ?
O1_5 S1_5 O3_5 111.5(7) . . ?
O2_5 S1_5 O3_5 114.6(8) . . ?
O1_5 S1_5 C1_5 109.4(6) . . ?
O2_5 S1_5 C1_5 106.0(5) . . ?
O3_5 S1_5 C1_5 107.8(6) . . ?
C4_5 C5_5 C1_5 107.6(7) . . ?
C4_5 C5_5 Fe1 69.5(6) . . ?
C1_5 C5_5 Fe1 69.4(5) . . ?
C3_5 C4_5 C5_5 108.5(6) . . ?
C3_5 C4_5 Fe1 70.9(7) . . ?
C5_5 C4_5 Fe1 69.9(6) . . ?
C4_5 C3_5 C2_5 108.3(6) . . ?
C4_5 C3_5 Fe1 69.0(7) . . ?
C2_5 C3_5 Fe1 69.5(7) . . ?
C3_5 C2_5 C1_5 108.7(7) . . ?
C3_5 C2_5 Fe1 70.4(7) . . ?
C1_5 C2_5 Fe1 69.5(6) . . ?
C2_5 C1_5 C5_5 106.8(7) . . ?
C2_5 C1_5 S1_5 126.8(7) . . ?
C5_5 C1_5 S1_5 126.4(7) . . ?
C2_5 C1_5 Fe1 69.9(6) . . ?
C5_5 C1_5 Fe1 69.3(6) . . ?
S1_5 C1_5 Fe1 127.1(5) . . ?
C2_6 C1_6 C5_6 107.5(7) . . ?
C2_6 C1_6 S1_6 125.6(8) . . ?
C5_6 C1_6 S1_6 126.8(8) . . ?
C2_6 C1_6 Fe1 69.5(6) . . ?
C5_6 C1_6 Fe1 68.5(7) . . ?
S1_6 C1_6 Fe1 129.8(5) . . ?
C3_6 C2_6 C1_6 108.4(7) . . ?
C3_6 C2_6 Fe1 69.4(7) . . ?
C1_6 C2_6 Fe1 69.8(6) . . ?
C4_6 C3_6 C2_6 108.1(7) . . ?
C4_6 C3_6 Fe1 66.9(7) . . ?
C2_6 C3_6 Fe1 70.1(7) . . ?
O2_6 S1_6 O3_6 110.2(9) . . ?
O2_6 S1_6 O1_6 114.2(7) . . ?
O3_6 S1_6 O1_6 115.4(9) . . ?
O2_6 S1_6 C1_6 105.4(7) . . ?
O3_6 S1_6 C1_6 104.6(7) . . ?
O1_6 S1_6 C1_6 105.9(6) . . ?
C1_6 C5_6 C4_6 107.5(7) . . ?
C1_6 C5_6 Fe1 70.5(6) . . ?
C4_6 C5_6 Fe1 67.1(7) . . ?
C3_6 C4_6 C5_6 108.3(7) . . ?
C3_6 C4_6 Fe1 71.9(8) . . ?
C5_6 C4_6 Fe1 71.1(7) . . ?
O1_7 S1_7 O2_7 117.9(8) . . ?
O1_7 S1_7 O3_7 110.5(7) . . ?
O2_7 S1_7 O3_7 109.6(9) . . ?
O1_7 S1_7 C1_7 105.6(6) . . ?
O2_7 S1_7 C1_7 107.1(6) . . ?
O3_7 S1_7 C1_7 105.2(7) . . ?
C4_7 C5_7 C1_7 109.1(7) . . ?
C4_7 C5_7 Fe2 68.7(7) . . ?
C1_7 C5_7 Fe2 69.5(6) . . ?
C5_7 C4_7 C3_7 107.4(7) . . ?
C5_7 C4_7 Fe2 70.9(7) . . ?
C3_7 C4_7 Fe2 69.7(7) . . ?
C2_7 C3_7 C4_7 108.1(7) . . ?
C2_7 C3_7 Fe2 69.3(6) . . ?
C4_7 C3_7 Fe2 68.8(7) . . ?
C3_7 C2_7 C1_7 107.8(7) . . ?
C3_7 C2_7 Fe2 69.6(6) . . ?
C1_7 C2_7 Fe2 70.2(5) . . ?
C5_7 C1_7 C2_7 107.5(7) . . ?
C5_7 C1_7 S1_7 125.9(8) . . ?
C2_7 C1_7 S1_7 126.6(8) . . ?
C5_7 C1_7 Fe2 69.8(6) . . ?
C2_7 C1_7 Fe2 68.8(6) . . ?
S1_7 C1_7 Fe2 127.7(5) . . ?
C2_8 C1_8 C5_8 107.3(7) . . ?
C2_8 C1_8 S1_8 126.5(8) . . ?
C5_8 C1_8 S1_8 126.2(8) . . ?
C2_8 C1_8 Fe2 69.9(6) . . ?
C5_8 C1_8 Fe2 67.9(6) . . ?
S1_8 C1_8 Fe2 127.8(5) . . ?
O3_8 S1_8 O1_8 112.3(13) . . ?
O3_8 S1_8 O2_8 113.6(10) . . ?
O1_8 S1_8 O2_8 108.8(9) . . ?
O3_8 S1_8 C1_8 109.2(8) . . ?
O1_8 S1_8 C1_8 106.1(10) . . ?
O2_8 S1_8 C1_8 106.5(5) . . ?
C4_8 C5_8 C1_8 108.4(7) . . ?
C4_8 C5_8 Fe2 72.0(7) . . ?
C1_8 C5_8 Fe2 70.7(6) . . ?
C5_8 C4_8 C3_8 107.8(7) . . ?
C5_8 C4_8 Fe2 67.7(6) . . ?
C3_8 C4_8 Fe2 67.9(6) . . ?
C2_8 C3_8 C4_8 107.1(7) . . ?
C2_8 C3_8 Fe2 70.5(7) . . ?
C4_8 C3_8 Fe2 70.8(6) . . ?
C1_8 C2_8 C3_8 109.2(7) . . ?
C1_8 C2_8 Fe2 69.8(5) . . ?
C3_8 C2_8 Fe2 68.8(6) . . ?

loop_
_publ_author_adress
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;

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

data_sl_ada1
_database_code_depnum_ccdc_archive 'CCDC 1053083'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_sl_ada1             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.671 Note  
RESPONSE: Goniometer limitations and a highly unstable crystal
made collection of high resolution data impossible.
;
_vrf_PLAT088_sl_ada1             
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.40 Note  
RESPONSE: Goniometer limitations and a highly unstable crystal
made collection of high resolution data impossible.
;
_vrf_PLAT601_sl_ada1             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        256 Ang3  
RESPONSE: Solvent areas are highly disordered. The resulting electron
density is very flat and does not allow for modeling of solvent molecules.
;
# end Validation Reply Form


_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.20(3)
_cell_angle_beta                 62.65(3)
_cell_angle_gamma                71.79(3)
_cell_formula_units_Z            1
_cell_length_a                   16.196(3)
_cell_length_b                   16.375(3)
_cell_length_c                   17.065(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3774.0(18)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H164 B4 F16 N12 Pd2'
_chemical_formula_weight         2959.18
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        SL_ADA1
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.671
_diffrn_measured_fraction_theta_max 0.671
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_Laue_measured_fraction_full 0.671
_diffrn_reflns_Laue_measured_fraction_max 0.671
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14035
_diffrn_reflns_point_group_measured_fraction_full 0.671
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_theta_full        27.274
_diffrn_reflns_theta_max         27.274
_diffrn_reflns_theta_min         1.864
_diffrn_source                   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             1536
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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. 
;
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.108
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1421
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     1894
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.3421
_refine_ls_wR_factor_ref         0.3767
_refine_ls_weighting_details     
;w=1/[σ²(Fo²)+(0.2000P)²
] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2380
_reflns_number_total             4082
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_shelx_SHELXL_version_number     2014/7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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. 
;
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0037
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
N N 0.0145 0.0073
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
Pd Pd -0.3586 1.8817
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
F F 0.0357 0.0222
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;
B B 0.0039 0.0016
;International Tables Vol C Table
s 4.2.6.8 and 6.1.1.4
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.83955(12) 0.79985(12) 0.59530(10) 0.1388(9) Uani 1 1 d . U . . .
N1_1 N 0.2589(12) 0.1560(11) 1.4505(10) 0.138(4) Uani 1 1 d . U . . .
N3_1 N 0.9681(9) 0.1898(9) 1.0871(9) 0.138(4) Uani 1 1 d D U . . .
N2_1 N 0.9338(12) 0.7561(11) 0.6436(9) 0.133(3) Uani 1 1 d . U . . .
C43_1 C 1.154(3) 0.222(3) 0.768(2) 0.287(14) Uani 1 1 d D U . . .
H43A_1 H 1.1872 0.2679 0.7335 0.430 Uiso 1 1 calc . U . . .
H43B_1 H 1.0988 0.2431 0.8187 0.430 Uiso 1 1 calc . U . . .
H43C_1 H 1.1335 0.2042 0.7315 0.430 Uiso 1 1 calc . U . . .
C42_1 C 1.218(3) 0.147(2) 0.799(2) 0.271(11) Uani 1 1 d D U . . .
H42A_1 H 1.2718 0.1310 0.7441 0.326 Uiso 1 1 calc R U . . .
H42B_1 H 1.2415 0.1717 0.8276 0.326 Uiso 1 1 calc R U . . .
C41_1 C 1.202(2) 0.063(2) 0.8550(19) 0.246(8) Uani 1 1 d D U . . .
H41A_1 H 1.2588 0.0314 0.8642 0.295 Uiso 1 1 calc R U . . .
H41B_1 H 1.1891 0.0294 0.8248 0.295 Uiso 1 1 calc R U . . .
C40_1 C 1.116(2) 0.075(2) 0.9482(17) 0.225(7) Uani 1 1 d D U . . .
H40A_1 H 1.0608 0.1149 0.9392 0.270 Uiso 1 1 calc R U . . .
H40B_1 H 1.0986 0.0198 0.9784 0.270 Uiso 1 1 calc R U . . .
C39_1 C 1.1396(18) 0.1105(13) 1.0051(16) 0.201(6) Uani 1 1 d D U . . .
H39A_1 H 1.1621 0.1632 0.9717 0.241 Uiso 1 1 calc R U . . .
H39B_1 H 1.1920 0.0686 1.0164 0.241 Uiso 1 1 calc R U . . .
C38_1 C 1.0578(12) 0.1314(16) 1.0959(12) 0.163(5) Uani 1 1 d D U . . .
H38A_1 H 1.0430 0.0774 1.1343 0.196 Uiso 1 1 calc R U . . .
H38B_1 H 1.0791 0.1595 1.1243 0.196 Uiso 1 1 calc R U . . .
C37_1 C 0.7257(12) 0.2181(10) 0.8097(10) 0.199(4) Uani 1 1 d D U . . .
H37A_1 H 0.7489 0.2455 0.7478 0.239 Uiso 1 1 calc R U . . .
H37B_1 H 0.6790 0.1868 0.8196 0.239 Uiso 1 1 calc R U . . .
C36_1 C 0.6805(12) 0.2858(10) 0.8696(9) 0.187(4) Uani 1 1 d D U . . .
H36_1 H 0.6261 0.3246 0.8581 0.224 Uiso 1 1 calc R U . . .
C35_1 C 0.8076(11) 0.1557(11) 0.8293(10) 0.191(4) Uani 1 1 d D U . . .
H35_1 H 0.8369 0.1097 0.7919 0.230 Uiso 1 1 calc R U . . .
C34_1 C 0.7530(11) 0.3378(9) 0.8458(12) 0.178(4) Uani 1 1 d D U . . .
H34A_1 H 0.7755 0.3621 0.7829 0.214 Uiso 1 1 calc R U . . .
H34B_1 H 0.7249 0.3852 0.8804 0.214 Uiso 1 1 calc R U . . .
C33_1 C 0.8773(11) 0.2091(11) 0.8074(11) 0.185(4) Uani 1 1 d D U . . .
H33A_1 H 0.9335 0.1718 0.8153 0.221 Uiso 1 1 calc R U . . .
H33B_1 H 0.8967 0.2363 0.7455 0.221 Uiso 1 1 calc R U . . .
C32_1 C 0.6457(10) 0.2461(13) 0.9660(9) 0.182(4) Uani 1 1 d D U . . .
H32A_1 H 0.6164 0.2911 1.0036 0.218 Uiso 1 1 calc R U . . .
H32B_1 H 0.5987 0.2133 0.9801 0.218 Uiso 1 1 calc R U . . .
C31_1 C 0.7728(15) 0.1173(9) 0.9253(10) 0.185(4) Uani 1 1 d D U . . .
H31A_1 H 0.8254 0.0778 0.9380 0.222 Uiso 1 1 calc R U . . .
H31B_1 H 0.7259 0.0845 0.9393 0.222 Uiso 1 1 calc R U . . .
C30_1 C 0.8339(11) 0.2774(10) 0.8663(8) 0.169(3) Uani 1 1 d D U . . .
H30_1 H 0.8817 0.3100 0.8523 0.203 Uiso 1 1 calc R U . . .
C29_1 C 0.7292(10) 0.1878(10) 0.9812(9) 0.172(3) Uani 1 1 d D U . . .
H29_1 H 0.7076 0.1612 1.0441 0.206 Uiso 1 1 calc R U . . .
C28_1 C 0.7967(12) 0.2426(12) 0.9631(9) 0.156(3) Uani 1 1 d D U . . .
C27_1 C 0.9045(9) 0.3881(8) 0.9466(9) 0.130(4) Uani 1 1 d D U . . .
H27_1 H 0.8551 0.4152 0.9283 0.156 Uiso 1 1 calc R U . . .
C26_1 C 0.9750(10) 0.4295(8) 0.9243(10) 0.130(4) Uani 1 1 d D U . . .
C25_1 C 1.0398(9) 0.3949(9) 0.9613(9) 0.140(4) Uani 1 1 d D U . . .
H25_1 H 1.0844 0.4256 0.9507 0.168 Uiso 1 1 calc R U . . .
C24_1 C 1.0394(9) 0.3155(9) 1.0136(9) 0.138(4) Uani 1 1 d D U . . .
H24_1 H 1.0845 0.2916 1.0376 0.165 Uiso 1 1 calc R U . . .
C23_1 C 0.9727(8) 0.2709(8) 1.0308(8) 0.131(4) Uani 1 1 d D U . . .
C22_1 C 0.9061(9) 0.3066(8) 0.9959(8) 0.126(3) Uani 1 1 d D U . . .
C21_1 C 0.8300(15) 0.2544(14) 1.0207(12) 0.134(3) Uani 1 1 d . U . . .
C20_1 C 0.8044(7) 0.2088(11) 1.1152(8) 0.128(4) Uani 1 1 d D U . . .
C19_1 C 0.8784(8) 0.1715(11) 1.1424(8) 0.133(5) Uani 1 1 d D U . . .
C18_1 C 0.8616(8) 0.1190(12) 1.2251(8) 0.146(5) Uani 1 1 d D U . . .
H18_1 H 0.9115 0.0914 1.2424 0.175 Uiso 1 1 calc R U . . .
C17_1 C 0.7699(7) 0.1082(10) 1.2814(8) 0.146(6) Uani 1 1 d D U . . .
H17_1 H 0.7585 0.0728 1.3365 0.175 Uiso 1 1 calc R U . . .
C16_1 C 0.6956(8) 0.1495(10) 1.2564(8) 0.142(5) Uani 1 1 d D U . . .
C15_1 C 0.7127(7) 0.2017(10) 1.1743(7) 0.133(5) Uani 1 1 d D U . . .
H15_1 H 0.6620 0.2321 1.1587 0.159 Uiso 1 1 calc R U . . .
C14_1 C 0.9809(15) 0.5114(12) 0.8614(11) 0.130(5) Uani 1 1 d D U . . .
C13_1 C 0.9892(16) 0.5739(12) 0.8107(11) 0.136(5) Uani 1 1 d D U . . .
C12_1 C 0.9390(10) 0.6809(10) 0.7036(10) 0.129(4) Uani 1 1 d D U . . .
H12_1 H 0.9000 0.6441 0.7144 0.155 Uiso 1 1 calc R U . . .
C11_1 C 0.9957(11) 0.6559(9) 0.7480(10) 0.131(4) Uani 1 1 d D U . . .
C10_1 C 1.0565(11) 0.7044(10) 0.7327(10) 0.131(4) Uani 1 1 d D U . . .
H10_1 H 1.0959 0.6872 0.7629 0.157 Uiso 1 1 calc R U . . .
C9_1 C 1.0598(10) 0.7781(9) 0.6730(9) 0.131(4) Uani 1 1 d D U . . .
H9_1 H 1.1018 0.8119 0.6619 0.157 Uiso 1 1 calc R U . . .
C8_1 C 1.0024(11) 0.8029(9) 0.6296(9) 0.132(4) Uani 1 1 d D U . . .
H8_1 H 1.0075 0.8534 0.5880 0.158 Uiso 1 1 calc R U . . .
C7_1 C 0.6006(10) 0.1370(15) 1.3137(11) 0.158(7) Uani 1 1 d D U . . .
C6_1 C 0.5211(10) 0.1289(15) 1.3646(11) 0.158(6) Uani 1 1 d D U . . .
C5_1 C 0.3553(9) 0.1545(13) 1.3954(9) 0.144(5) Uani 1 1 d D U . . .
H5_1 H 0.3723 0.1755 1.3349 0.172 Uiso 1 1 calc R U . . .
C4_1 C 0.4242(10) 0.1243(14) 1.4252(9) 0.149(5) Uani 1 1 d D U . . .
C3_1 C 0.4028(10) 0.0917(12) 1.5122(8) 0.150(6) Uani 1 1 d D U . . .
H3_1 H 0.4503 0.0717 1.5334 0.180 Uiso 1 1 calc R U . . .
C2_1 C 0.3117(10) 0.0884(11) 1.5678(10) 0.145(6) Uani 1 1 d D U . . .
H2_1 H 0.2963 0.0654 1.6278 0.174 Uiso 1 1 calc R U . . .
C1_1 C 0.2432(10) 0.1182(12) 1.5374(11) 0.141(5) Uani 1 1 d D U . . .
H1_1 H 0.1815 0.1131 1.5772 0.169 Uiso 1 1 calc R U . . .
N1_2 N 0.1043(12) 0.2938(12) 1.4810(10) 0.135(4) Uani 1 1 d . U . . .
N3_2 N 0.4114(13) 0.8020(11) 1.3576(9) 0.193(4) Uani 1 1 d D U . . .
N2_2 N 0.7882(10) 0.8838(12) 0.6704(10) 0.131(3) Uani 1 1 d . U . . .
C43_2 C 0.705(4) 0.643(5) 1.408(3) 0.43(2) Uani 1 1 d D U . . .
H43A_2 H 0.7633 0.6030 1.4066 0.646 Uiso 1 1 calc . U . . .
H43B_2 H 0.7064 0.6999 1.4104 0.646 Uiso 1 1 calc . U . . .
H43C_2 H 0.6976 0.6435 1.3549 0.646 Uiso 1 1 calc . U . . .
C42_2 C 0.6248(19) 0.614(2) 1.4863(19) 0.387(13) Uani 1 1 d D U . . .
H42A_2 H 0.6499 0.5744 1.5279 0.464 Uiso 1 1 calc R U . . .
H42B_2 H 0.5983 0.5813 1.4677 0.464 Uiso 1 1 calc R U . . .
C41_2 C 0.545(2) 0.682(2) 1.536(2) 0.340(10) Uani 1 1 d D U . . .
H41A_2 H 0.5663 0.7147 1.5598 0.408 Uiso 1 1 calc R U . . .
H41B_2 H 0.4928 0.6574 1.5829 0.408 Uiso 1 1 calc R U . . .
C40_2 C 0.5214(16) 0.734(2) 1.4594(19) 0.289(8) Uani 1 1 d D U . . .
H40A_2 H 0.5701 0.7665 1.4183 0.346 Uiso 1 1 calc R U . . .
H40B_2 H 0.5161 0.6971 1.4272 0.346 Uiso 1 1 calc R U . . .
C39_2 C 0.4342(17) 0.791(2) 1.4976(17) 0.268(7) Uani 1 1 d D U . . .
H39A_2 H 0.4410 0.8248 1.5323 0.321 Uiso 1 1 calc R U . . .
H39B_2 H 0.3875 0.7570 1.5385 0.321 Uiso 1 1 calc R U . . .
C38_2 C 0.3956(19) 0.8543(15) 1.4317(11) 0.227(5) Uani 1 1 d D U . . .
H38A_2 H 0.4289 0.9016 1.4038 0.273 Uiso 1 1 calc R U . . .
H38B_2 H 0.3283 0.8788 1.4626 0.273 Uiso 1 1 calc R U . . .
C37_2 C 0.7431(13) 0.4109(12) 1.2049(13) 0.242(5) Uani 1 1 d D U . . .
H37A_2 H 0.7395 0.3519 1.2356 0.290 Uiso 1 1 calc R U . . .
H37B_2 H 0.8074 0.4100 1.1596 0.290 Uiso 1 1 calc R U . . .
C36_2 C 0.6741(11) 0.4435(12) 1.1617(11) 0.229(4) Uani 1 1 d D U . . .
H36_2 H 0.6893 0.4049 1.1197 0.275 Uiso 1 1 calc R U . . .
C35_2 C 0.7208(12) 0.4681(11) 1.2701(11) 0.236(5) Uani 1 1 d D U . . .
H35_2 H 0.7656 0.4470 1.2986 0.283 Uiso 1 1 calc R U . . .
C34_2 C 0.6861(16) 0.5339(12) 1.1108(10) 0.223(5) Uani 1 1 d D U . . .
H34A_2 H 0.7514 0.5319 1.0675 0.268 Uiso 1 1 calc R U . . .
H34B_2 H 0.6448 0.5563 1.0793 0.268 Uiso 1 1 calc R U . . .
C33_2 C 0.7331(10) 0.5551(11) 1.2132(9) 0.236(5) Uani 1 1 d D U . . .
H33A_2 H 0.7286 0.5949 1.2486 0.284 Uiso 1 1 calc R U . . .
H33B_2 H 0.7958 0.5487 1.1644 0.284 Uiso 1 1 calc R U . . .
C32_2 C 0.5745(11) 0.4467(13) 1.2292(12) 0.228(4) Uani 1 1 d D U . . .
H32A_2 H 0.5666 0.3887 1.2606 0.274 Uiso 1 1 calc R U . . .
H32B_2 H 0.5307 0.4696 1.2003 0.274 Uiso 1 1 calc R U . . .
C31_2 C 0.6216(11) 0.4691(15) 1.3378(10) 0.233(5) Uani 1 1 d D U . . .
H31A_2 H 0.6058 0.5051 1.3816 0.280 Uiso 1 1 calc R U . . .
H31B_2 H 0.6158 0.4105 1.3686 0.280 Uiso 1 1 calc R U . . .
C30_2 C 0.6604(11) 0.5914(11) 1.1770(11) 0.223(5) Uani 1 1 d D U . . .
H30_2 H 0.6661 0.6505 1.1457 0.267 Uiso 1 1 calc R U . . .
C29_2 C 0.5545(10) 0.5041(11) 1.2930(11) 0.219(4) Uani 1 1 d D U . . .
H29_2 H 0.4894 0.5055 1.3387 0.262 Uiso 1 1 calc R U . . .
C28_2 C 0.5599(12) 0.5928(11) 1.2427(13) 0.213(5) Uani 1 1 d D U . . .
C27_2 C 0.5462(13) 0.7859(8) 1.1208(8) 0.164(5) Uani 1 1 d D U . . .
H27_2 H 0.5609 0.7476 1.0825 0.197 Uiso 1 1 calc R U . . .
C26_2 C 0.5687(15) 0.8652(10) 1.0867(7) 0.171(6) Uani 1 1 d D U . . .
C25_2 C 0.5395(16) 0.9245(9) 1.1425(9) 0.191(7) Uani 1 1 d D U . . .
H25_2 H 0.5533 0.9794 1.1192 0.230 Uiso 1 1 calc R U . . .
C24_2 C 0.4905(11) 0.9033(9) 1.2317(8) 0.193(6) Uani 1 1 d D U . . .
H24_2 H 0.4693 0.9443 1.2692 0.232 Uiso 1 1 calc R U . . .
C23_2 C 0.4721(11) 0.8215(8) 1.2669(7) 0.179(5) Uani 1 1 d D U . . .
C22_2 C 0.5023(12) 0.7620(8) 1.2110(7) 0.160(5) Uani 1 1 d D U . . .
C21_2 C 0.4889(16) 0.6736(17) 1.2549(14) 0.159(4) Uani 1 1 d . U . . .
C20_2 C 0.3932(10) 0.6725(9) 1.3324(9) 0.157(4) Uani 1 1 d D U . . .
C19_2 C 0.3617(11) 0.7362(10) 1.3847(10) 0.182(5) Uani 1 1 d D U . . .
C18_2 C 0.2763(11) 0.7393(10) 1.4605(10) 0.196(6) Uani 1 1 d D U . . .
H18_2 H 0.2529 0.7845 1.4936 0.235 Uiso 1 1 calc R U . . .
C17_2 C 0.2268(10) 0.6756(9) 1.4862(9) 0.197(6) Uani 1 1 d D U . . .
H17_2 H 0.1734 0.6740 1.5401 0.237 Uiso 1 1 calc R U . . .
C16_2 C 0.2557(9) 0.6135(8) 1.4324(9) 0.171(5) Uani 1 1 d D U . . .
C15_2 C 0.3374(8) 0.6137(8) 1.3543(8) 0.157(5) Uani 1 1 d D U . . .
H15_2 H 0.3551 0.5742 1.3163 0.188 Uiso 1 1 calc R U . . .
C14_2 C 0.6147(17) 0.8867(18) 0.9898(11) 0.170(6) Uani 1 1 d D U . . .
C13_2 C 0.6492(17) 0.9114(17) 0.9136(11) 0.164(6) Uani 1 1 d D U . . .
C12_2 C 0.7364(14) 0.8740(9) 0.7621(11) 0.148(5) Uani 1 1 d D U . . .
H12_2 H 0.7252 0.8188 0.7897 0.177 Uiso 1 1 calc R U . . .
C11_2 C 0.7002(14) 0.9347(11) 0.8164(9) 0.155(5) Uani 1 1 d D U . . .
C10_2 C 0.7159(11) 1.0153(9) 0.7809(10) 0.168(6) Uani 1 1 d D U . . .
H10_2 H 0.6942 1.0569 0.8178 0.202 Uiso 1 1 calc R U . . .
C9_2 C 0.7630(12) 1.0358(10) 0.6924(10) 0.173(6) Uani 1 1 d D U . . .
H9_2 H 0.7724 1.0920 0.6677 0.207 Uiso 1 1 calc R U . . .
C8_2 C 0.7966(12) 0.9746(12) 0.6392(9) 0.155(5) Uani 1 1 d D U . . .
H8_2 H 0.8275 0.9914 0.5781 0.186 Uiso 1 1 calc R U . . .
C7_2 C 0.2038(13) 0.5467(11) 1.4611(13) 0.181(6) Uani 1 1 d D U . . .
C6_2 C 0.1599(13) 0.4913(11) 1.4843(13) 0.174(6) Uani 1 1 d D U . . .
C5_2 C 0.1437(12) 0.3591(9) 1.4625(10) 0.143(5) Uani 1 1 d D U . . .
H5_2 H 0.1991 0.3617 1.4106 0.172 Uiso 1 1 calc R U . . .
C4_2 C 0.1107(12) 0.4230(10) 1.5122(11) 0.159(5) Uani 1 1 d D U . . .
C3_2 C 0.0281(10) 0.4248(11) 1.5856(12) 0.188(6) Uani 1 1 d D U . . .
H3_2 H 0.0047 0.4679 1.6211 0.225 Uiso 1 1 calc R U . . .
C2_2 C -0.0199(12) 0.3622(11) 1.6063(11) 0.187(7) Uani 1 1 d D U . . .
H2_2 H -0.0778 0.3629 1.6559 0.225 Uiso 1 1 calc R U . . .
C1_2 C 0.0152(14) 0.2993(10) 1.5561(12) 0.169(6) Uani 1 1 d D U . . .
H1_2 H -0.0198 0.2578 1.5708 0.203 Uiso 1 1 calc R U . . .
B1_12 B 1.0317(10) 1.0310(10) 0.6216(9) 0.158(5) Uani 1 1 d D U . . .
F2_12 F 0.9677(7) 0.9832(7) 0.6822(6) 0.159(4) Uani 1 1 d D U . . .
F5_12 F 0.9981(9) 1.0846(9) 0.5629(7) 0.242(6) Uani 1 1 d D U . . .
F4_12 F 1.0460(9) 1.0788(8) 0.6660(8) 0.205(4) Uani 1 1 d D U . . .
F3_12 F 1.1151(8) 0.9778(7) 0.5772(6) 0.163(4) Uani 1 1 d D U . . .
B1_11 B 0.7147(12) 0.5991(11) 0.7693(11) 0.330(6) Uani 1 1 d D U . . .
F3_11 F 0.8057(11) 0.5503(11) 0.7390(12) 0.310(7) Uani 1 1 d D U . . .
F4_11 F 0.7126(11) 0.6855(9) 0.7448(9) 0.256(5) Uani 1 1 d D U . . .
F5_11 F 0.6723(17) 0.5805(13) 0.8589(9) 0.445(11) Uani 1 1 d D U . . .
F2_11 F 0.6655(12) 0.5781(14) 0.7336(14) 0.439(6) Uani 1 1 d D U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2_2 1.868(17) . ?
Pd1 N2_1 1.917(17) . ?
Pd1 N1_1 1.947(17) 2_667 ?
Pd1 N1_2 2.001(17) 2_667 ?
N1_1 C1_1 1.38(2) . ?
N1_1 C5_1 1.401(19) . ?
N1_1 Pd1 1.947(17) 2_667 ?
N3_1 C19_1 1.396(12) . ?
N3_1 C23_1 1.411(12) . ?
N3_1 C38_1 1.52(2) . ?
N2_1 C12_1 1.378(19) . ?
N2_1 C8_1 1.44(2) . ?
C43_1 C42_1 1.50(3) . ?
C42_1 C41_1 1.46(3) . ?
C41_1 C40_1 1.57(3) . ?
C40_1 C39_1 1.49(3) . ?
C39_1 C38_1 1.55(2) . ?
C37_1 C36_1 1.494(13) . ?
C37_1 C35_1 1.514(14) . ?
C36_1 C32_1 1.497(13) . ?
C36_1 C34_1 1.506(14) . ?
C35_1 C31_1 1.486(13) . ?
C35_1 C33_1 1.493(14) . ?
C34_1 C30_1 1.497(13) . ?
C33_1 C30_1 1.492(13) . ?
C32_1 C29_1 1.479(13) . ?
C31_1 C29_1 1.489(13) . ?
C30_1 C28_1 1.485(13) . ?
C29_1 C28_1 1.498(14) . ?
C28_1 C21_1 1.40(2) . ?
C27_1 C26_1 1.361(12) . ?
C27_1 C22_1 1.370(12) . ?
C26_1 C25_1 1.364(12) . ?
C26_1 C14_1 1.471(15) . ?
C25_1 C24_1 1.362(12) . ?
C24_1 C23_1 1.367(12) . ?
C23_1 C22_1 1.368(11) . ?
C22_1 C21_1 1.55(2) . ?
C21_1 C20_1 1.50(2) . ?
C20_1 C15_1 1.379(11) . ?
C20_1 C19_1 1.388(11) . ?
C19_1 C18_1 1.391(12) . ?
C18_1 C17_1 1.386(11) . ?
C17_1 C16_1 1.377(12) . ?
C16_1 C15_1 1.382(12) . ?
C16_1 C7_1 1.439(14) . ?
C14_1 C13_1 1.15(2) . ?
C13_1 C11_1 1.470(15) . ?
C12_1 C11_1 1.349(13) . ?
C11_1 C10_1 1.344(13) . ?
C10_1 C9_1 1.348(12) . ?
C9_1 C8_1 1.345(14) . ?
C7_1 C6_1 1.202(19) . ?
C6_1 C4_1 1.441(15) . ?
C5_1 C4_1 1.338(13) . ?
C4_1 C3_1 1.349(13) . ?
C3_1 C2_1 1.348(13) . ?
C2_1 C1_1 1.338(14) . ?
N1_2 C5_2 1.31(2) . ?
N1_2 C1_2 1.42(2) . ?
N1_2 Pd1 2.001(17) 2_667 ?
N3_2 C19_2 1.395(13) . ?
N3_2 C23_2 1.411(13) . ?
N3_2 C38_2 1.60(2) . ?
N2_2 C12_2 1.38(2) . ?
N2_2 C8_2 1.46(2) . ?
C43_2 C42_2 1.46(4) . ?
C42_2 C41_2 1.49(3) . ?
C41_2 C40_2 1.49(3) . ?
C40_2 C39_2 1.40(3) . ?
C39_2 C38_2 1.53(3) . ?
C37_2 C35_2 1.495(14) . ?
C37_2 C36_2 1.500(14) . ?
C36_2 C32_2 1.484(14) . ?
C36_2 C34_2 1.520(14) . ?
C35_2 C31_2 1.485(14) . ?
C35_2 C33_2 1.502(14) . ?
C34_2 C30_2 1.495(14) . ?
C33_2 C30_2 1.466(14) . ?
C32_2 C29_2 1.489(14) . ?
C31_2 C29_2 1.493(14) . ?
C30_2 C28_2 1.490(14) . ?
C29_2 C28_2 1.478(14) . ?
C28_2 C21_2 1.45(3) . ?
C27_2 C26_2 1.359(12) . ?
C27_2 C22_2 1.367(12) . ?
C26_2 C25_2 1.370(12) . ?
C26_2 C14_2 1.459(15) . ?
C25_2 C24_2 1.357(12) . ?
C24_2 C23_2 1.376(12) . ?
C23_2 C22_2 1.369(12) . ?
C22_2 C21_2 1.47(3) . ?
C21_2 C20_2 1.51(2) . ?
C20_2 C19_2 1.380(12) . ?
C20_2 C15_2 1.385(12) . ?
C19_2 C18_2 1.392(12) . ?
C18_2 C17_2 1.369(12) . ?
C17_2 C16_2 1.381(12) . ?
C16_2 C15_2 1.381(12) . ?
C16_2 C7_2 1.432(15) . ?
C14_2 C13_2 1.16(2) . ?
C13_2 C11_2 1.474(16) . ?
C12_2 C11_2 1.352(14) . ?
C11_2 C10_2 1.344(13) . ?
C10_2 C9_2 1.343(13) . ?
C9_2 C8_2 1.351(14) . ?
C7_2 C6_2 1.20(2) . ?
C6_2 C4_2 1.425(15) . ?
C5_2 C4_2 1.349(13) . ?
C4_2 C3_2 1.348(14) . ?
C3_2 C2_2 1.352(14) . ?
C2_2 C1_2 1.336(14) . ?
B1_12 F5_12 1.340(13) . ?
B1_12 F2_12 1.355(13) . ?
B1_12 F4_12 1.356(14) . ?
B1_12 F3_12 1.357(13) . ?
B1_11 F5_11 1.348(14) . ?
B1_11 F4_11 1.356(14) . ?
B1_11 F2_11 1.362(15) . ?
B1_11 F3_11 1.366(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_2 Pd1 N2_1 85.4(7) . . ?
N2_2 Pd1 N1_1 93.7(7) . 2_667 ?
N2_1 Pd1 N1_1 178.5(6) . 2_667 ?
N2_2 Pd1 N1_2 177.6(7) . 2_667 ?
N2_1 Pd1 N1_2 92.7(7) . 2_667 ?
N1_1 Pd1 N1_2 88.1(7) 2_667 2_667 ?
C1_1 N1_1 C5_1 113.0(16) . . ?
C1_1 N1_1 Pd1 124.6(12) . 2_667 ?
C5_1 N1_1 Pd1 122.3(11) . 2_667 ?
C19_1 N3_1 C23_1 118.2(12) . . ?
C19_1 N3_1 C38_1 121.6(12) . . ?
C23_1 N3_1 C38_1 119.6(13) . . ?
C12_1 N2_1 C8_1 110.5(14) . . ?
C12_1 N2_1 Pd1 125.2(12) . . ?
C8_1 N2_1 Pd1 123.9(12) . . ?
C41_1 C42_1 C43_1 132(4) . . ?
C42_1 C41_1 C40_1 112(3) . . ?
C39_1 C40_1 C41_1 111(3) . . ?
C40_1 C39_1 C38_1 116(2) . . ?
N3_1 C38_1 C39_1 112.9(16) . . ?
C36_1 C37_1 C35_1 109.2(13) . . ?
C37_1 C36_1 C32_1 111.6(14) . . ?
C37_1 C36_1 C34_1 107.7(13) . . ?
C32_1 C36_1 C34_1 111.5(14) . . ?
C31_1 C35_1 C33_1 110.4(14) . . ?
C31_1 C35_1 C37_1 109.8(14) . . ?
C33_1 C35_1 C37_1 105.6(14) . . ?
C30_1 C34_1 C36_1 107.4(13) . . ?
C30_1 C33_1 C35_1 110.5(13) . . ?
C29_1 C32_1 C36_1 107.4(12) . . ?
C35_1 C31_1 C29_1 109.7(13) . . ?
C28_1 C30_1 C33_1 113.9(13) . . ?
C28_1 C30_1 C34_1 108.5(13) . . ?
C33_1 C30_1 C34_1 107.6(13) . . ?
C32_1 C29_1 C31_1 110.4(14) . . ?
C32_1 C29_1 C28_1 107.8(14) . . ?
C31_1 C29_1 C28_1 113.3(13) . . ?
C21_1 C28_1 C30_1 123.0(14) . . ?
C21_1 C28_1 C29_1 129.0(13) . . ?
C30_1 C28_1 C29_1 107.7(12) . . ?
C26_1 C27_1 C22_1 120.1(8) . . ?
C27_1 C26_1 C25_1 119.6(8) . . ?
C27_1 C26_1 C14_1 120.2(13) . . ?
C25_1 C26_1 C14_1 120.2(13) . . ?
C24_1 C25_1 C26_1 120.2(8) . . ?
C25_1 C24_1 C23_1 120.1(8) . . ?
C24_1 C23_1 C22_1 119.7(7) . . ?
C24_1 C23_1 N3_1 121.7(11) . . ?
C22_1 C23_1 N3_1 118.5(10) . . ?
C23_1 C22_1 C27_1 119.7(8) . . ?
C23_1 C22_1 C21_1 117.4(11) . . ?
C27_1 C22_1 C21_1 122.8(11) . . ?
C28_1 C21_1 C20_1 123.8(17) . . ?
C28_1 C21_1 C22_1 126.5(14) . . ?
C20_1 C21_1 C22_1 109.4(15) . . ?
C15_1 C20_1 C19_1 119.6(7) . . ?
C15_1 C20_1 C21_1 123.4(11) . . ?
C19_1 C20_1 C21_1 117.0(11) . . ?
C20_1 C19_1 C18_1 119.8(7) . . ?
C20_1 C19_1 N3_1 119.0(9) . . ?
C18_1 C19_1 N3_1 121.2(10) . . ?
C17_1 C18_1 C19_1 119.5(8) . . ?
C16_1 C17_1 C18_1 120.5(8) . . ?
C17_1 C16_1 C15_1 119.7(7) . . ?
C17_1 C16_1 C7_1 120.8(9) . . ?
C15_1 C16_1 C7_1 119.5(9) . . ?
C20_1 C15_1 C16_1 120.4(8) . . ?
C13_1 C14_1 C26_1 177(2) . . ?
C14_1 C13_1 C11_1 178(2) . . ?
C11_1 C12_1 N2_1 125.7(11) . . ?
C10_1 C11_1 C12_1 120.1(10) . . ?
C10_1 C11_1 C13_1 122.6(15) . . ?
C12_1 C11_1 C13_1 117.3(14) . . ?
C11_1 C10_1 C9_1 119.4(13) . . ?
C8_1 C9_1 C10_1 120.2(11) . . ?
C9_1 C8_1 N2_1 124.0(11) . . ?
C6_1 C7_1 C16_1 177(3) . . ?
C7_1 C6_1 C4_1 177(3) . . ?
C4_1 C5_1 N1_1 123.4(13) . . ?
C5_1 C4_1 C3_1 120.1(13) . . ?
C5_1 C4_1 C6_1 119.8(11) . . ?
C3_1 C4_1 C6_1 120.0(12) . . ?
C2_1 C3_1 C4_1 119.1(15) . . ?
C1_1 C2_1 C3_1 120.4(13) . . ?
C2_1 C1_1 N1_1 123.8(14) . . ?
C5_2 N1_2 C1_2 113.6(16) . . ?
C5_2 N1_2 Pd1 122.7(12) . 2_667 ?
C1_2 N1_2 Pd1 123.5(12) . 2_667 ?
C19_2 N3_2 C23_2 120.1(13) . . ?
C19_2 N3_2 C38_2 117.9(12) . . ?
C23_2 N3_2 C38_2 122.0(12) . . ?
C12_2 N2_2 C8_2 107.9(15) . . ?
C12_2 N2_2 Pd1 128.2(13) . . ?
C8_2 N2_2 Pd1 123.9(11) . . ?
C43_2 C42_2 C41_2 118(4) . . ?
C42_2 C41_2 C40_2 98(2) . . ?
C39_2 C40_2 C41_2 106(2) . . ?
C40_2 C39_2 C38_2 115(2) . . ?
C39_2 C38_2 N3_2 108(2) . . ?
C35_2 C37_2 C36_2 110.3(15) . . ?
C32_2 C36_2 C37_2 111.2(15) . . ?
C32_2 C36_2 C34_2 110.2(15) . . ?
C37_2 C36_2 C34_2 107.5(15) . . ?
C31_2 C35_2 C37_2 108.3(16) . . ?
C31_2 C35_2 C33_2 112.9(14) . . ?
C37_2 C35_2 C33_2 103.5(14) . . ?
C30_2 C34_2 C36_2 107.8(14) . . ?
C30_2 C33_2 C35_2 111.2(14) . . ?
C36_2 C32_2 C29_2 107.9(14) . . ?
C35_2 C31_2 C29_2 109.5(14) . . ?
C33_2 C30_2 C28_2 116.0(14) . . ?
C33_2 C30_2 C34_2 104.3(13) . . ?
C28_2 C30_2 C34_2 108.8(16) . . ?
C28_2 C29_2 C32_2 107.5(15) . . ?
C28_2 C29_2 C31_2 113.5(16) . . ?
C32_2 C29_2 C31_2 110.3(15) . . ?
C21_2 C28_2 C29_2 130.5(17) . . ?
C21_2 C28_2 C30_2 121.0(17) . . ?
C29_2 C28_2 C30_2 108.1(13) . . ?
C26_2 C27_2 C22_2 120.5(8) . . ?
C27_2 C26_2 C25_2 119.6(8) . . ?
C27_2 C26_2 C14_2 117.6(15) . . ?
C25_2 C26_2 C14_2 122.5(15) . . ?
C24_2 C25_2 C26_2 120.1(8) . . ?
C25_2 C24_2 C23_2 120.3(8) . . ?
C22_2 C23_2 C24_2 119.4(7) . . ?
C22_2 C23_2 N3_2 119.2(10) . . ?
C24_2 C23_2 N3_2 120.7(11) . . ?
C27_2 C22_2 C23_2 119.7(8) . . ?
C27_2 C22_2 C21_2 124.4(12) . . ?
C23_2 C22_2 C21_2 115.8(12) . . ?
C28_2 C21_2 C22_2 128.0(19) . . ?
C28_2 C21_2 C20_2 118(2) . . ?
C22_2 C21_2 C20_2 112.9(18) . . ?
C19_2 C20_2 C15_2 119.4(8) . . ?
C19_2 C20_2 C21_2 114.9(12) . . ?
C15_2 C20_2 C21_2 125.7(13) . . ?
C20_2 C19_2 C18_2 120.1(8) . . ?
C20_2 C19_2 N3_2 119.9(10) . . ?
C18_2 C19_2 N3_2 119.8(11) . . ?
C17_2 C18_2 C19_2 119.8(8) . . ?
C18_2 C17_2 C16_2 120.3(8) . . ?
C15_2 C16_2 C17_2 119.7(8) . . ?
C15_2 C16_2 C7_2 120.8(10) . . ?
C17_2 C16_2 C7_2 119.5(10) . . ?
C16_2 C15_2 C20_2 120.3(8) . . ?
C13_2 C14_2 C26_2 174(3) . . ?
C14_2 C13_2 C11_2 174(3) . . ?
C11_2 C12_2 N2_2 128.1(12) . . ?
C10_2 C11_2 C12_2 118.9(10) . . ?
C10_2 C11_2 C13_2 120.5(17) . . ?
C12_2 C11_2 C13_2 120.5(16) . . ?
C9_2 C10_2 C11_2 120.1(13) . . ?
C10_2 C9_2 C8_2 119.8(11) . . ?
C9_2 C8_2 N2_2 125.1(11) . . ?
C6_2 C7_2 C16_2 179(3) . . ?
C7_2 C6_2 C4_2 178(3) . . ?
N1_2 C5_2 C4_2 125.5(14) . . ?
C3_2 C4_2 C5_2 119.7(14) . . ?
C3_2 C4_2 C6_2 120.1(12) . . ?
C5_2 C4_2 C6_2 120.2(12) . . ?
C4_2 C3_2 C2_2 118.3(15) . . ?
C1_2 C2_2 C3_2 120.5(15) . . ?
C2_2 C1_2 N1_2 122.1(15) . . ?
F5_12 B1_12 F2_12 110.3(12) . . ?
F5_12 B1_12 F4_12 109.1(12) . . ?
F2_12 B1_12 F4_12 108.2(11) . . ?
F5_12 B1_12 F3_12 109.2(11) . . ?
F2_12 B1_12 F3_12 110.1(11) . . ?
F4_12 B1_12 F3_12 109.9(12) . . ?
F5_11 B1_11 F4_11 109.6(13) . . ?
F5_11 B1_11 F2_11 108.8(13) . . ?
F4_11 B1_11 F2_11 108.6(13) . . ?
F5_11 B1_11 F3_11 109.7(13) . . ?
F4_11 B1_11 F3_11 111.8(13) . . ?
F2_11 B1_11 F3_11 108.4(13) . . ?

loop_
_publ_author_adress
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;
;
Institute of Inorganic Chemistry,
Georg-August-University Göttingen, Tammanstr. 4,
D-37077 Göttingen, Germany.
;

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
