# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
#TrackingRef 'KPdOBAP_FINAL_H.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 K N6 O11 Pd2'
_chemical_formula_weight         825.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.873(5)
_cell_length_b                   13.741(5)
_cell_length_c                   15.723(5)
_cell_angle_alpha                71.249(5)
_cell_angle_beta                 77.923(5)
_cell_angle_gamma                76.403(5)
_cell_volume                     1548.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5038
_cell_measurement_theta_min      3.1924
_cell_measurement_theta_max      28.8671

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_standards_number         11958
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10061
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5463
_reflns_number_gt                4434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0795P)²+15.4532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5463
_refine_ls_number_parameters     417
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.000 196 51 ' '
2 0.500 0.500 0.500 29 4 ' '
3 0.503 0.222 0.232 11 9 ' '
4 0.497 0.778 0.769 11 9 ' '
_platon_squeeze_details          
;
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.23043(10) 0.44608(6) 0.04009(5) 0.0314(2) Uani 1 1 d . . .
Pd1 Pd -0.23239(10) 1.03573(6) -0.55394(5) 0.0353(3) Uani 1 1 d . . .
K1 K 0.0637(3) 1.14518(18) -0.82006(15) 0.0466(6) Uani 1 1 d . . .
O2B O 0.2061(11) 0.7556(6) -0.0726(6) 0.056(2) Uani 1 1 d . . .
O2A O -0.3391(11) 0.9628(6) -0.2819(5) 0.053(2) Uani 1 1 d . . .
O1A O -0.1021(11) 0.8068(6) -0.3337(5) 0.051(2) Uani 1 1 d . . .
C2A C -0.2892(14) 0.9729(8) -0.3655(7) 0.039(2) Uani 1 1 d . . .
N3A N -0.3091(14) 1.1870(8) -0.6239(6) 0.049(2) Uani 1 1 d D . .
O1B O 0.1481(11) 0.6666(6) -0.1933(5) 0.051(2) Uani 1 1 d . . .
C3A C -0.0667(14) 0.8084(8) -0.5220(7) 0.038(2) Uani 1 1 d . . .
O3A O -0.1267(12) 1.0116(6) -0.6740(5) 0.057(2) Uani 1 1 d . . .
O3B O 0.2227(12) 0.3012(6) 0.0452(5) 0.052(2) Uani 1 1 d . . .
N3B N 0.2216(15) 0.3926(7) 0.1791(6) 0.048(2) Uani 1 1 d D . .
N1B N 0.2294(10) 0.5015(6) -0.0929(5) 0.0336(18) Uani 1 1 d . . .
C8B C 0.2429(14) 0.3316(8) -0.1178(7) 0.041(2) Uani 1 1 d . . .
N1A N -0.1499(11) 0.8897(6) -0.4833(5) 0.0357(19) Uani 1 1 d . . .
O4B O 0.2262(16) 0.1698(7) -0.0050(6) 0.079(3) Uani 1 1 d . . .
N2A N -0.3327(11) 1.0538(7) -0.4336(6) 0.040(2) Uani 1 1 d . . .
O4A O 0.0088(16) 0.9281(7) -0.7709(6) 0.083(3) Uani 1 1 d . . .
C1A C -0.1630(12) 0.8780(8) -0.3937(6) 0.034(2) Uani 1 1 d . . .
C4A C -0.0351(16) 0.7042(8) -0.4658(8) 0.048(3) Uani 1 1 d . . .
H4A H -0.0701 0.6904 -0.4034 0.058 Uiso 1 1 calc R . .
C8A C -0.0142(15) 0.8248(8) -0.6166(7) 0.043(3) Uani 1 1 d . . .
C2B C 0.2133(13) 0.6568(8) -0.0487(7) 0.037(2) Uani 1 1 d . . .
C7A C 0.067(2) 0.7391(10) -0.6478(9) 0.063(4) Uani 1 1 d . . .
H7A H 0.0974 0.7506 -0.7102 0.075 Uiso 1 1 calc R . .
C5A C 0.0460(19) 0.6232(9) -0.5014(9) 0.059(3) Uani 1 1 d . . .
H5A H 0.0628 0.5555 -0.4628 0.071 Uiso 1 1 calc R . .
N2B N 0.2380(11) 0.5909(6) 0.0295(5) 0.0358(19) Uani 1 1 d . . .
C7B C 0.2594(18) 0.2787(10) -0.1821(9) 0.061(3) Uani 1 1 d . . .
H7B H 0.2524 0.2081 -0.1601 0.073 Uiso 1 1 calc R . .
C9B C 0.2310(15) 0.2673(9) -0.0222(8) 0.047(3) Uani 1 1 d . . .
C3B C 0.2449(12) 0.4389(8) -0.1511(6) 0.035(2) Uani 1 1 d . . .
C4B C 0.2737(17) 0.4840(10) -0.2473(7) 0.055(3) Uani 1 1 d . . .
H4B H 0.2793 0.5546 -0.2710 0.066 Uiso 1 1 calc R . .
C6B C 0.2848(19) 0.3206(11) -0.2746(9) 0.067(4) Uani 1 1 d . . .
H6B H 0.2957 0.2810 -0.3142 0.080 Uiso 1 1 calc R . .
C5B C 0.2930(19) 0.4252(12) -0.3046(8) 0.067(4) Uani 1 1 d . . .
H5B H 0.3127 0.4571 -0.3667 0.081 Uiso 1 1 calc R . .
C1B C 0.1941(13) 0.6074(7) -0.1203(6) 0.035(2) Uani 1 1 d . . .
C9A C -0.0467(17) 0.9276(9) -0.6896(8) 0.050(3) Uani 1 1 d . . .
C11A C -0.440(2) 1.2440(10) -0.4868(9) 0.071(4) Uani 1 1 d . . .
H11A H -0.5289 1.2982 -0.4679 0.086 Uiso 1 1 calc R . .
H11B H -0.3260 1.2602 -0.4881 0.086 Uiso 1 1 calc R . .
C12A C -0.4551(15) 1.1461(8) -0.4158(8) 0.047(3) Uani 1 1 d . . .
H12A H -0.5749 1.1340 -0.4070 0.057 Uiso 1 1 calc R . .
H12B H -0.4353 1.1536 -0.3595 0.057 Uiso 1 1 calc R . .
C10A C -0.457(2) 1.2535(10) -0.5789(9) 0.074(4) Uani 1 1 d . . .
H10A H -0.4617 1.3261 -0.6144 0.089 Uiso 1 1 calc R . .
H10B H -0.5680 1.2343 -0.5788 0.089 Uiso 1 1 calc R . .
C6A C 0.104(2) 0.6399(10) -0.5941(9) 0.070(4) Uani 1 1 d . . .
H6A H 0.1650 0.5856 -0.6180 0.084 Uiso 1 1 calc R . .
C12B C 0.2700(17) 0.6285(9) 0.1009(8) 0.052(3) Uani 1 1 d . . .
H12C H 0.3737 0.6612 0.0789 0.063 Uiso 1 1 calc R . .
H12D H 0.1704 0.6819 0.1124 0.063 Uiso 1 1 calc R . .
C11B C 0.296(4) 0.5486(13) 0.1860(9) 0.127(10) Uani 1 1 d . . .
H11C H 0.4238 0.5307 0.1824 0.153 Uiso 1 1 calc R . .
H11D H 0.2577 0.5872 0.2307 0.153 Uiso 1 1 calc R . .
C10B C 0.247(4) 0.4611(13) 0.2275(11) 0.122(9) Uani 1 1 d . . .
H10C H 0.1353 0.4760 0.2655 0.147 Uiso 1 1 calc R . .
H10D H 0.3316 0.4207 0.2681 0.147 Uiso 1 1 calc R . .
OW1 O -0.4025(17) 0.8407(9) -0.3545(7) 0.091(4) Uani 1 1 d . . .
OW2 O 0.4310(17) 0.6378(9) -0.1564(7) 0.094(4) Uani 1 1 d . . .
OW O -0.0153(18) 0.7610(7) -0.2459(7) 0.105(5) Uani 1 1 d . . .
H3C H 0.309(8) 0.336(4) 0.193(6) 0.02(2) Uiso 1 1 d D . .
H3B H -0.22(2) 1.219(17) -0.629(16) 0.18(11) Uiso 1 1 d D . .
H3D H 0.103(4) 0.397(10) 0.190(8) 0.06(4) Uiso 1 1 d D . .
H3A H -0.351(14) 1.191(8) -0.675(4) 0.04(3) Uiso 1 1 d D . .
H1 H -0.630(13) 0.943(8) -0.261(7) 0.04(3) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 N2B 1.957(8) . ?
Pd2 O3B 1.981(7) . ?
Pd2 N1B 1.983(8) . ?
Pd2 N3B 2.061(9) . ?
Pd1 N2A 1.962(9) . ?
Pd1 N1A 1.984(8) . ?
Pd1 O3A 1.995(8) . ?
Pd1 N3A 2.028(9) . ?
K1 OW 1.829(10) 2_574 ?
K1 O1B 2.773(8) 2_574 ?
K1 O1A 2.792(9) 2_574 ?
K1 O2B 2.807(9) 2_574 ?
K1 O3B 2.807(8) 1_564 ?
K1 O2A 2.809(8) 2_574 ?
K1 O3A 2.834(8) . ?
K1 O4B 2.867(10) 1_564 ?
K1 O4A 2.944(10) . ?
K1 C9A 3.231(11) . ?
K1 C9B 3.242(12) 1_564 ?
K1 C2B 3.449(10) 2_574 ?
O2B C2B 1.277(12) . ?
O2B K1 2.807(9) 2_574 ?
O2A C2A 1.262(13) . ?
O2A K1 2.809(8) 2_574 ?
O1A C1A 1.205(11) . ?
O1A OW 1.551(10) . ?
O1A K1 2.792(9) 2_574 ?
C2A N2A 1.308(13) . ?
C2A C1A 1.570(14) . ?
C2A K1 3.474(10) 2_574 ?
N3A C10A 1.506(17) . ?
N3A H3B 0.90(2) . ?
N3A H3A 0.90(2) . ?
O1B C1B 1.243(11) . ?
O1B OW 1.730(11) . ?
O1B K1 2.773(8) 2_574 ?
C3A N1A 1.405(14) . ?
C3A C4A 1.416(14) . ?
C3A C8A 1.416(14) . ?
O3A C9A 1.251(14) . ?
O3B C9B 1.272(14) . ?
O3B K1 2.807(8) 1_546 ?
N3B C10B 1.454(18) . ?
N3B H3C 0.91(2) . ?
N3B H3D 0.91(2) . ?
N1B C1B 1.356(12) . ?
N1B C3B 1.414(13) . ?
C8B C7B 1.393(16) . ?
C8B C3B 1.400(14) . ?
C8B C9B 1.475(15) . ?
N1A C1A 1.349(12) . ?
O4B C9B 1.287(14) . ?
O4B K1 2.867(10) 1_546 ?
N2A C12A 1.469(14) . ?
O4A C9A 1.260(14) . ?
C1A K1 3.508(10) 2_574 ?
C4A C5A 1.370(17) . ?
C4A H4A 0.9300 . ?
C8A C7A 1.386(17) . ?
C8A C9A 1.512(14) . ?
C2B N2B 1.293(12) . ?
C2B C1B 1.537(14) . ?
C2B K1 3.449(10) 2_574 ?
C7A C6A 1.353(17) . ?
C7A H7A 0.9300 . ?
C5A C6A 1.393(18) . ?
C5A H5A 0.9300 . ?
N2B C12B 1.465(14) . ?
C7B C6B 1.372(17) . ?
C7B H7B 0.9300 . ?
C9B K1 3.242(12) 1_546 ?
C3B C4B 1.429(14) . ?
C4B C5B 1.356(18) . ?
C4B H4B 0.9300 . ?
C6B C5B 1.374(19) . ?
C6B H6B 0.9300 . ?
C5B H5B 0.9300 . ?
C1B K1 3.472(10) 2_574 ?
C11A C10A 1.44(2) . ?
C11A C12A 1.457(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C6A H6A 0.9300 . ?
C12B C11B 1.451(18) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C11B C10B 1.28(2) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
OW K1 1.829(10) 2_574 ?

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
N2B Pd2 O3B 177.6(3) . . ?
N2B Pd2 N1B 83.1(3) . . ?
O3B Pd2 N1B 94.5(3) . . ?
N2B Pd2 N3B 95.8(4) . . ?
O3B Pd2 N3B 86.6(3) . . ?
N1B Pd2 N3B 177.6(4) . . ?
N2A Pd1 N1A 83.5(3) . . ?
N2A Pd1 O3A 177.8(3) . . ?
N1A Pd1 O3A 94.3(3) . . ?
N2A Pd1 N3A 95.6(4) . . ?
N1A Pd1 N3A 177.5(4) . . ?
O3A Pd1 N3A 86.6(4) . . ?
OW K1 O1B 37.6(3) 2_574 2_574 ?
OW K1 O1A 31.2(3) 2_574 2_574 ?
O1B K1 O1A 68.3(2) 2_574 2_574 ?
OW K1 O2B 95.8(3) 2_574 2_574 ?
O1B K1 O2B 58.4(2) 2_574 2_574 ?
O1A K1 O2B 125.4(3) 2_574 2_574 ?
OW K1 O3B 83.8(4) 2_574 1_564 ?
O1B K1 O3B 74.3(2) 2_574 1_564 ?
O1A K1 O3B 99.3(2) 2_574 1_564 ?
O2B K1 O3B 78.5(2) 2_574 1_564 ?
OW K1 O2A 87.5(3) 2_574 2_574 ?
O1B K1 O2A 124.8(3) 2_574 2_574 ?
O1A K1 O2A 57.9(2) 2_574 2_574 ?
O2B K1 O2A 176.7(3) 2_574 2_574 ?
O3B K1 O2A 101.9(3) 1_564 2_574 ?
OW K1 O3A 88.6(4) 2_574 . ?
O1B K1 O3A 97.6(2) 2_574 . ?
O1A K1 O3A 75.6(2) 2_574 . ?
O2B K1 O3A 99.0(3) 2_574 . ?
O3B K1 O3A 171.7(3) 1_564 . ?
O2A K1 O3A 81.0(2) 2_574 . ?
OW K1 O4B 128.9(4) 2_574 1_564 ?
O1B K1 O4B 108.7(2) 2_574 1_564 ?
O1A K1 O4B 139.5(3) 2_574 1_564 ?
O2B K1 O4B 73.6(3) 2_574 1_564 ?
O3B K1 O4B 45.2(2) 1_564 1_564 ?
O2A K1 O4B 104.3(3) 2_574 1_564 ?
O3A K1 O4B 141.9(3) . 1_564 ?
OW K1 O4A 131.6(4) 2_574 . ?
O1B K1 O4A 135.0(3) 2_574 . ?
O1A K1 O4A 110.2(2) 2_574 . ?
O2B K1 O4A 99.3(3) 2_574 . ?
O3B K1 O4A 144.3(3) 1_564 . ?
O2A K1 O4A 78.4(3) 2_574 . ?
O3A K1 O4A 43.8(3) . . ?
O4B K1 O4A 99.5(3) 1_564 . ?
OW K1 C9A 108.7(4) 2_574 . ?
O1B K1 C9A 119.9(3) 2_574 . ?
O1A K1 C9A 88.9(3) 2_574 . ?
O2B K1 C9A 106.4(3) 2_574 . ?
O3B K1 C9A 165.7(3) 1_564 . ?
O2A K1 C9A 72.4(3) 2_574 . ?
O3A K1 C9A 22.6(3) . . ?
O4B K1 C9A 122.4(3) 1_564 . ?
O4A K1 C9A 23.0(3) . . ?
OW K1 C9B 105.7(4) 2_574 1_564 ?
O1B K1 C9B 88.4(3) 2_574 1_564 ?
O1A K1 C9B 121.7(3) 2_574 1_564 ?
O2B K1 C9B 70.2(3) 2_574 1_564 ?
O3B K1 C9B 22.9(3) 1_564 1_564 ?
O2A K1 C9B 108.9(3) 2_574 1_564 ?
O3A K1 C9B 162.6(3) . 1_564 ?
O4B K1 C9B 23.3(3) 1_564 1_564 ?
O4A K1 C9B 122.7(3) . 1_564 ?
C9A K1 C9B 145.6(3) . 1_564 ?
OW K1 C2B 80.5(3) 2_574 2_574 ?
O1B K1 C2B 43.5(2) 2_574 2_574 ?
O1A K1 C2B 111.7(2) 2_574 2_574 ?
O2B K1 C2B 20.4(2) 2_574 2_574 ?
O3B K1 C2B 63.5(2) 1_564 2_574 ?
O2A K1 C2B 161.9(3) 2_574 2_574 ?
O3A K1 C2B 112.0(3) . 2_574 ?
O4B K1 C2B 73.7(3) 1_564 2_574 ?
O4A K1 C2B 119.7(3) . 2_574 ?
C9A K1 C2B 124.3(3) . 2_574 ?
C9B K1 C2B 62.2(3) 1_564 2_574 ?
C2B O2B K1 109.5(7) . 2_574 ?
C2A O2A K1 111.4(7) . 2_574 ?
C1A O1A OW 153.1(9) . . ?
C1A O1A K1 117.0(7) . 2_574 ?
OW O1A K1 37.7(4) . 2_574 ?
O2A C2A N2A 127.6(10) . . ?
O2A C2A C1A 117.9(8) . . ?
N2A C2A C1A 114.5(9) . . ?
O2A C2A K1 48.8(5) . 2_574 ?
N2A C2A K1 150.4(7) . 2_574 ?
C1A C2A K1 78.2(5) . 2_574 ?
C10A N3A Pd1 118.4(7) . . ?
C10A N3A H3B 101(10) . . ?
Pd1 N3A H3B 105(10) . . ?
C10A N3A H3A 102(7) . . ?
Pd1 N3A H3A 111(7) . . ?
H3B N3A H3A 120(10) . . ?
C1B O1B OW 146.4(9) . . ?
C1B O1B K1 114.2(7) . 2_574 ?
OW O1B K1 40.1(4) . 2_574 ?
N1A C3A C4A 119.9(9) . . ?
N1A C3A C8A 123.0(9) . . ?
C4A C3A C8A 117.1(10) . . ?
C9A O3A Pd1 127.8(7) . . ?
C9A O3A K1 96.8(7) . . ?
Pd1 O3A K1 126.4(4) . . ?
C9B O3B Pd2 126.3(7) . . ?
C9B O3B K1 98.1(7) . 1_546 ?
Pd2 O3B K1 131.3(4) . 1_546 ?
C10B N3B Pd2 119.4(8) . . ?
C10B N3B H3C 104(5) . . ?
Pd2 N3B H3C 109(6) . . ?
C10B N3B H3D 102(8) . . ?
Pd2 N3B H3D 94(8) . . ?
H3C N3B H3D 130(10) . . ?
C1B N1B C3B 123.6(8) . . ?
C1B N1B Pd2 111.7(6) . . ?
C3B N1B Pd2 124.4(6) . . ?
C7B C8B C3B 116.6(10) . . ?
C7B C8B C9B 116.1(10) . . ?
C3B C8B C9B 127.3(10) . . ?
C1A N1A C3A 122.2(8) . . ?
C1A N1A Pd1 113.0(7) . . ?
C3A N1A Pd1 124.4(6) . . ?
C9B O4B K1 95.0(7) . 1_546 ?
C2A N2A C12A 119.5(9) . . ?
C2A N2A Pd1 114.8(7) . . ?
C12A N2A Pd1 125.7(7) . . ?
C9A O4A K1 91.4(7) . . ?
O1A C1A N1A 131.2(10) . . ?
O1A C1A C2A 116.8(9) . . ?
N1A C1A C2A 111.8(8) . . ?
O1A C1A K1 45.2(6) . 2_574 ?
N1A C1A K1 162.8(6) . 2_574 ?
C2A C1A K1 75.8(5) . 2_574 ?
C5A C4A C3A 121.3(11) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C7A C8A C3A 118.4(10) . . ?
C7A C8A C9A 115.3(11) . . ?
C3A C8A C9A 126.2(11) . . ?
O2B C2B N2B 127.8(10) . . ?
O2B C2B C1B 117.7(9) . . ?
N2B C2B C1B 114.5(9) . . ?
O2B C2B K1 50.1(5) . 2_574 ?
N2B C2B K1 148.6(7) . 2_574 ?
C1B C2B K1 78.0(5) . 2_574 ?
C6A C7A C8A 124.8(13) . . ?
C6A C7A H7A 117.6 . . ?
C8A C7A H7A 117.6 . . ?
C4A C5A C6A 121.6(11) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C2B N2B C12B 119.0(9) . . ?
C2B N2B Pd2 115.1(7) . . ?
C12B N2B Pd2 125.9(7) . . ?
C6B C7B C8B 126.4(12) . . ?
C6B C7B H7B 116.8 . . ?
C8B C7B H7B 116.8 . . ?
O3B C9B O4B 117.1(10) . . ?
O3B C9B C8B 124.9(10) . . ?
O4B C9B C8B 118.0(10) . . ?
O3B C9B K1 59.0(6) . 1_546 ?
O4B C9B K1 61.8(6) . 1_546 ?
C8B C9B K1 160.4(8) . 1_546 ?
C8B C3B N1B 122.1(9) . . ?
C8B C3B C4B 117.9(10) . . ?
N1B C3B C4B 119.9(9) . . ?
C5B C4B C3B 121.0(12) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C7B C6B C5B 115.2(12) . . ?
C7B C6B H6B 122.4 . . ?
C5B C6B H6B 122.4 . . ?
C4B C5B C6B 122.8(12) . . ?
C4B C5B H5B 118.6 . . ?
C6B C5B H5B 118.6 . . ?
O1B C1B N1B 128.6(10) . . ?
O1B C1B C2B 118.1(9) . . ?
N1B C1B C2B 113.3(8) . . ?
O1B C1B K1 46.7(5) . 2_574 ?
N1B C1B K1 156.8(7) . 2_574 ?
C2B C1B K1 76.3(5) . 2_574 ?
O3A C9A O4A 118.2(10) . . ?
O3A C9A C8A 123.9(11) . . ?
O4A C9A C8A 117.9(11) . . ?
O3A C9A K1 60.6(6) . . ?
O4A C9A K1 65.6(6) . . ?
C8A C9A K1 152.4(8) . . ?
C10A C11A C12A 120.3(13) . . ?
C10A C11A H11A 107.3 . . ?
C12A C11A H11A 107.3 . . ?
C10A C11A H11B 107.3 . . ?
C12A C11A H11B 107.3 . . ?
H11A C11A H11B 106.9 . . ?
C11A C12A N2A 115.1(10) . . ?
C11A C12A H12A 108.5 . . ?
N2A C12A H12A 108.5 . . ?
C11A C12A H12B 108.5 . . ?
N2A C12A H12B 108.5 . . ?
H12A C12A H12B 107.5 . . ?
C11A C10A N3A 113.8(11) . . ?
C11A C10A H10A 108.8 . . ?
N3A C10A H10A 108.8 . . ?
C11A C10A H10B 108.8 . . ?
N3A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C7A C6A C5A 116.7(13) . . ?
C7A C6A H6A 121.6 . . ?
C5A C6A H6A 121.6 . . ?
C11B C12B N2B 114.8(10) . . ?
C11B C12B H12C 108.6 . . ?
N2B C12B H12C 108.6 . . ?
C11B C12B H12D 108.6 . . ?
N2B C12B H12D 108.6 . . ?
H12C C12B H12D 107.5 . . ?
C10B C11B C12B 135.7(16) . . ?
C10B C11B H11C 103.3 . . ?
C12B C11B H11C 103.3 . . ?
C10B C11B H11D 103.3 . . ?
C12B C11B H11D 103.3 . . ?
H11C C11B H11D 105.2 . . ?
C11B C10B N3B 122.1(14) . . ?
C11B C10B H10C 106.8 . . ?
N3B C10B H10C 106.8 . . ?
C11B C10B H10D 106.8 . . ?
N3B C10B H10D 106.8 . . ?
H10C C10B H10D 106.7 . . ?
O1A OW O1B 144.6(8) . . ?
O1A OW K1 111.2(6) . 2_574 ?
O1B OW K1 102.3(5) . 2_574 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2A C2A N2A -141.6(10) 2_574 . . . ?
K1 O2A C2A C1A 39.7(11) 2_574 . . . ?
N2A Pd1 N3A C10A -20.4(11) . . . . ?
N1A Pd1 N3A C10A -89(9) . . . . ?
O3A Pd1 N3A C10A 159.7(11) . . . . ?
N2A Pd1 O3A C9A 4(10) . . . . ?
N1A Pd1 O3A C9A 3.0(11) . . . . ?
N3A Pd1 O3A C9A -179.3(11) . . . . ?
N2A Pd1 O3A K1 -136(9) . . . . ?
N1A Pd1 O3A K1 -136.3(5) . . . . ?
N3A Pd1 O3A K1 41.3(5) . . . . ?
OW K1 O3A C9A -153.1(8) 2_574 . . . ?
O1B K1 O3A C9A 170.4(7) 2_574 . . . ?
O1A K1 O3A C9A -124.4(7) 2_574 . . . ?
O2B K1 O3A C9A 111.3(7) 2_574 . . . ?
O3B K1 O3A C9A -176.9(16) 1_564 . . . ?
O2A K1 O3A C9A -65.4(7) 2_574 . . . ?
O4B K1 O3A C9A 36.4(9) 1_564 . . . ?
O4A K1 O3A C9A 17.2(7) . . . . ?
C9B K1 O3A C9A 61.1(13) 1_564 . . . ?
C2B K1 O3A C9A 127.7(7) 2_574 . . . ?
OW K1 O3A Pd1 -4.3(6) 2_574 . . . ?
O1B K1 O3A Pd1 -40.9(5) 2_574 . . . ?
O1A K1 O3A Pd1 24.3(4) 2_574 . . . ?
O2B K1 O3A Pd1 -100.0(5) 2_574 . . . ?
O3B K1 O3A Pd1 -28(2) 1_564 . . . ?
O2A K1 O3A Pd1 83.3(5) 2_574 . . . ?
O4B K1 O3A Pd1 -174.9(5) 1_564 . . . ?
O4A K1 O3A Pd1 165.9(7) . . . . ?
C9A K1 O3A Pd1 148.8(10) . . . . ?
C9B K1 O3A Pd1 -150.2(8) 1_564 . . . ?
C2B K1 O3A Pd1 -83.5(5) 2_574 . . . ?
N2B Pd2 O3B C9B 5(9) . . . . ?
N1B Pd2 O3B C9B 5.1(10) . . . . ?
N3B Pd2 O3B C9B -177.0(10) . . . . ?
N2B Pd2 O3B K1 -146(8) . . . 1_546 ?
N1B Pd2 O3B K1 -146.6(5) . . . 1_546 ?
N3B Pd2 O3B K1 31.3(5) . . . 1_546 ?
N2B Pd2 N3B C10B -8.1(15) . . . . ?
O3B Pd2 N3B C10B 172.0(15) . . . . ?
N1B Pd2 N3B C10B -70(9) . . . . ?
N2B Pd2 N1B C1B -13.9(7) . . . . ?
O3B Pd2 N1B C1B 166.1(7) . . . . ?
N3B Pd2 N1B C1B 49(9) . . . . ?
N2B Pd2 N1B C3B 172.3(8) . . . . ?
O3B Pd2 N1B C3B -7.7(8) . . . . ?
N3B Pd2 N1B C3B -125(9) . . . . ?
C4A C3A N1A C1A 16.7(14) . . . . ?
C8A C3A N1A C1A -164.5(9) . . . . ?
C4A C3A N1A Pd1 -171.2(7) . . . . ?
C8A C3A N1A Pd1 7.6(13) . . . . ?
N2A Pd1 N1A C1A -13.7(7) . . . . ?
O3A Pd1 N1A C1A 166.3(7) . . . . ?
N3A Pd1 N1A C1A 55(9) . . . . ?
N2A Pd1 N1A C3A 173.6(8) . . . . ?
O3A Pd1 N1A C3A -6.5(8) . . . . ?
N3A Pd1 N1A C3A -117(8) . . . . ?
O2A C2A N2A C12A -0.7(17) . . . . ?
C1A C2A N2A C12A 177.9(9) . . . . ?
K1 C2A N2A C12A -71.7(17) 2_574 . . . ?
O2A C2A N2A Pd1 -177.9(9) . . . . ?
C1A C2A N2A Pd1 0.8(11) . . . . ?
K1 C2A N2A Pd1 111.1(14) 2_574 . . . ?
N1A Pd1 N2A C2A 6.6(7) . . . . ?
O3A Pd1 N2A C2A 6(9) . . . . ?
N3A Pd1 N2A C2A -171.1(8) . . . . ?
N1A Pd1 N2A C12A -170.3(9) . . . . ?
O3A Pd1 N2A C12A -171(9) . . . . ?
N3A Pd1 N2A C12A 12.0(9) . . . . ?
OW K1 O4A C9A -3.9(11) 2_574 . . . ?
O1B K1 O4A C9A -56.2(9) 2_574 . . . ?
O1A K1 O4A C9A 22.9(9) 2_574 . . . ?
O2B K1 O4A C9A -110.3(8) 2_574 . . . ?
O3B K1 O4A C9A 166.5(7) 1_564 . . . ?
O2A K1 O4A C9A 72.1(8) 2_574 . . . ?
O3A K1 O4A C9A -16.9(7) . . . . ?
O4B K1 O4A C9A 174.9(8) 1_564 . . . ?
C9B K1 O4A C9A 177.3(7) 1_564 . . . ?
C2B K1 O4A C9A -108.5(8) 2_574 . . . ?
OW O1A C1A N1A 140.7(19) . . . . ?
K1 O1A C1A N1A 156.9(9) 2_574 . . . ?
OW O1A C1A C2A -43(2) . . . . ?
K1 O1A C1A C2A -27.1(11) 2_574 . . . ?
OW O1A C1A K1 -16.2(18) . . . 2_574 ?
C3A N1A C1A O1A 6.1(17) . . . . ?
Pd1 N1A C1A O1A -166.9(9) . . . . ?
C3A N1A C1A C2A -170.1(8) . . . . ?
Pd1 N1A C1A C2A 17.0(10) . . . . ?
C3A N1A C1A K1 76(3) . . . 2_574 ?
Pd1 N1A C1A K1 -97(2) . . . 2_574 ?
O2A C2A C1A O1A -10.0(14) . . . . ?
N2A C2A C1A O1A 171.2(9) . . . . ?
K1 C2A C1A O1A 19.5(8) 2_574 . . . ?
O2A C2A C1A N1A 166.8(9) . . . . ?
N2A C2A C1A N1A -12.0(12) . . . . ?
K1 C2A C1A N1A -163.8(7) 2_574 . . . ?
O2A C2A C1A K1 -29.4(8) . . . 2_574 ?
N2A C2A C1A K1 151.8(9) . . . 2_574 ?
N1A C3A C4A C5A -179.9(11) . . . . ?
C8A C3A C4A C5A 1.3(16) . . . . ?
N1A C3A C8A C7A -179.9(11) . . . . ?
C4A C3A C8A C7A -1.1(16) . . . . ?
N1A C3A C8A C9A -3.6(17) . . . . ?
C4A C3A C8A C9A 175.2(10) . . . . ?
K1 O2B C2B N2B -139.4(9) 2_574 . . . ?
K1 O2B C2B C1B 41.8(10) 2_574 . . . ?
C3A C8A C7A C6A -2(2) . . . . ?
C9A C8A C7A C6A -178.4(13) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
O2B C2B N2B C12B -3.0(16) . . . . ?
C1B C2B N2B C12B 175.9(9) . . . . ?
K1 C2B N2B C12B -76.3(16) 2_574 . . . ?
O2B C2B N2B Pd2 177.6(9) . . . . ?
C1B C2B N2B Pd2 -3.6(11) . . . . ?
K1 C2B N2B Pd2 104.3(13) 2_574 . . . ?
O3B Pd2 N2B C2B 9(9) . . . . ?
N1B Pd2 N2B C2B 9.5(7) . . . . ?
N3B Pd2 N2B C2B -168.3(8) . . . . ?
O3B Pd2 N2B C12B -170(8) . . . . ?
N1B Pd2 N2B C12B -169.9(9) . . . . ?
N3B Pd2 N2B C12B 12.3(9) . . . . ?
C3B C8B C7B C6B 3(2) . . . . ?
C9B C8B C7B C6B -175.1(13) . . . . ?
Pd2 O3B C9B O4B 179.1(9) . . . . ?
K1 O3B C9B O4B -22.0(12) 1_546 . . . ?
Pd2 O3B C9B C8B -1.9(16) . . . . ?
K1 O3B C9B C8B 157.0(10) 1_546 . . . ?
Pd2 O3B C9B K1 -158.9(9) . . . 1_546 ?
K1 O4B C9B O3B 21.4(11) 1_546 . . . ?
K1 O4B C9B C8B -157.7(9) 1_546 . . . ?
C7B C8B C9B O3B 177.0(12) . . . . ?
C3B C8B C9B O3B -0.9(18) . . . . ?
C7B C8B C9B O4B -4.0(16) . . . . ?
C3B C8B C9B O4B 178.2(11) . . . . ?
C7B C8B C9B K1 -88(2) . . . 1_546 ?
C3B C8B C9B K1 94(2) . . . 1_546 ?
C7B C8B C3B N1B -180.0(10) . . . . ?
C9B C8B C3B N1B -2.1(16) . . . . ?
C7B C8B C3B C4B -3.5(15) . . . . ?
C9B C8B C3B C4B 174.3(10) . . . . ?
C1B N1B C3B C8B -165.8(9) . . . . ?
Pd2 N1B C3B C8B 7.3(13) . . . . ?
C1B N1B C3B C4B 17.9(14) . . . . ?
Pd2 N1B C3B C4B -169.1(8) . . . . ?
C8B C3B C4B C5B 2.0(17) . . . . ?
N1B C3B C4B C5B 178.5(11) . . . . ?
C8B C7B C6B C5B 0(2) . . . . ?
C3B C4B C5B C6B 1(2) . . . . ?
C7B C6B C5B C4B -1(2) . . . . ?
OW O1B C1B N1B 116.7(15) . . . . ?
K1 O1B C1B N1B 149.8(9) 2_574 . . . ?
OW O1B C1B C2B -62.5(18) . . . . ?
K1 O1B C1B C2B -29.4(11) 2_574 . . . ?
OW O1B C1B K1 -33.1(12) . . . 2_574 ?
C3B N1B C1B O1B 10.1(16) . . . . ?
Pd2 N1B C1B O1B -163.8(9) . . . . ?
C3B N1B C1B C2B -170.8(8) . . . . ?
Pd2 N1B C1B C2B 15.4(10) . . . . ?
C3B N1B C1B K1 78.7(19) . . . 2_574 ?
Pd2 N1B C1B K1 -95.1(16) . . . 2_574 ?
O2B C2B C1B O1B -9.9(14) . . . . ?
N2B C2B C1B O1B 171.1(9) . . . . ?
K1 C2B C1B O1B 21.6(8) 2_574 . . . ?
O2B C2B C1B N1B 170.8(9) . . . . ?
N2B C2B C1B N1B -8.2(12) . . . . ?
K1 C2B C1B N1B -157.7(8) 2_574 . . . ?
O2B C2B C1B K1 -31.5(8) . . . 2_574 ?
N2B C2B C1B K1 149.5(8) . . . 2_574 ?
Pd1 O3A C9A O4A 179.1(9) . . . . ?
K1 O3A C9A O4A -32.8(13) . . . . ?
Pd1 O3A C9A C8A -0.2(18) . . . . ?
K1 O3A C9A C8A 147.9(10) . . . . ?
Pd1 O3A C9A K1 -148.1(10) . . . . ?
K1 O4A C9A O3A 31.2(12) . . . . ?
K1 O4A C9A C8A -149.4(9) . . . . ?
C7A C8A C9A O3A 176.0(12) . . . . ?
C3A C8A C9A O3A -0.4(19) . . . . ?
C7A C8A C9A O4A -3.4(17) . . . . ?
C3A C8A C9A O4A -179.8(11) . . . . ?
C7A C8A C9A K1 -93.6(19) . . . . ?
C3A C8A C9A K1 90(2) . . . . ?
OW K1 C9A O3A 28.5(8) 2_574 . . . ?
O1B K1 C9A O3A -11.0(8) 2_574 . . . ?
O1A K1 C9A O3A 53.0(7) 2_574 . . . ?
O2B K1 C9A O3A -73.6(7) 2_574 . . . ?
O3B K1 C9A O3A 178.2(9) 1_564 . . . ?
O2A K1 C9A O3A 109.6(7) 2_574 . . . ?
O4B K1 C9A O3A -154.3(7) 1_564 . . . ?
O4A K1 C9A O3A -148.4(13) . . . . ?
C9B K1 C9A O3A -152.4(7) 1_564 . . . ?
C2B K1 C9A O3A -62.6(8) 2_574 . . . ?
OW K1 C9A O4A 176.9(9) 2_574 . . . ?
O1B K1 C9A O4A 137.4(8) 2_574 . . . ?
O1A K1 C9A O4A -158.6(8) 2_574 . . . ?
O2B K1 C9A O4A 74.8(9) 2_574 . . . ?
O3B K1 C9A O4A -33.4(16) 1_564 . . . ?
O2A K1 C9A O4A -102.0(8) 2_574 . . . ?
O3A K1 C9A O4A 148.4(13) . . . . ?
O4B K1 C9A O4A -5.9(9) 1_564 . . . ?
C9B K1 C9A O4A -4.0(11) 1_564 . . . ?
C2B K1 C9A O4A 85.8(9) 2_574 . . . ?
OW K1 C9A C8A -79.1(19) 2_574 . . . ?
O1B K1 C9A C8A -118.7(18) 2_574 . . . ?
O1A K1 C9A C8A -54.6(18) 2_574 . . . ?
O2B K1 C9A C8A 178.7(18) 2_574 . . . ?
O3B K1 C9A C8A 71(2) 1_564 . . . ?
O2A K1 C9A C8A 1.9(18) 2_574 . . . ?
O3A K1 C9A C8A -108(2) . . . . ?
O4B K1 C9A C8A 98.0(18) 1_564 . . . ?
O4A K1 C9A C8A 104(2) . . . . ?
C9B K1 C9A C8A 99.9(18) 1_564 . . . ?
C2B K1 C9A C8A -170.3(17) 2_574 . . . ?
C10A C11A C12A N2A 55.9(18) . . . . ?
C2A N2A C12A C11A 155.5(12) . . . . ?
Pd1 N2A C12A C11A -27.7(15) . . . . ?
C12A C11A C10A N3A -67.1(19) . . . . ?
Pd1 N3A C10A C11A 46.3(17) . . . . ?
C8A C7A C6A C5A 4(2) . . . . ?
C4A C5A C6A C7A -4(2) . . . . ?
C2B N2B C12B C11B -180.0(14) . . . . ?
Pd2 N2B C12B C11B -0.6(18) . . . . ?
N2B C12B C11B C10B -28(4) . . . . ?
C12B C11B C10B N3B 33(5) . . . . ?
Pd2 N3B C10B C11B -9(3) . . . . ?
C1A O1A OW O1B -135.8(18) . . . . ?
K1 O1A OW O1B -160(2) 2_574 . . . ?
C1A O1A OW K1 24(3) . . . 2_574 ?
C1B O1B OW O1A -148.6(16) . . . . ?
K1 O1B OW O1A 161(2) 2_574 . . . ?
C1B O1B OW K1 50.6(18) . . . 2_574 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.183


_database_code_depnum_ccdc_archive 'CCDC 905386'
