#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202426.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202426
loop_
_publ_author_name
'Ruiz, José'
'Rodríguez, Venancio'
'Cutillas, Natalia'
'Hoffmann, Anke'
'Chamayou, Anne-Christine'
'Kazmierczak, Karolina'
'Janiak, Christoph'
_publ_section_title
;
 Structure--solid-state CPMAS 13C NMR correlation in palladacycle
 solvates (pseudo-polymorphs) with a transformation from Z′ = 1
 to Z′ = 2
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1928
_journal_paper_doi               10.1039/b812012a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C33 H37 N3 O2 Pd2, C6 H14'
_chemical_formula_sum            'C39 H51 N3 O2 Pd2'
_chemical_formula_weight         806.63
_chemical_name_common            '[{(dmba)Pd}2(m-OAc)(m-N=CPh2)].1(n-hexane)'
_chemical_name_systematic
;
[μ-Acetato-μ-benzophenone iminato-
bis{N,N-dimethylbenzylamine-\kN,\kC-palladium(II)}] 1(n-hexane)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2859(6)
_cell_length_b                   28.3485(12)
_cell_length_c                   9.2862(4)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.065
_cell_measurement_theta_min      2.37
_cell_volume                     3650.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39888
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+4.8199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                7157
_reflns_number_total             7491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812012a.txt
_cod_data_source_block           vrr171bs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pd1 Pd 0.205602(13) 0.460808(6) 0.97068(2) 0.01762(6) Uani 1 1 d . . .
Pd2 Pd 0.158493(13) 0.356359(6) 0.99120(2) 0.01736(6) Uani 1 1 d . . .
C1 C 0.18131(18) 0.50127(8) 1.1308(3) 0.0193(5) Uani 1 1 d . . .
C2 C 0.22191(18) 0.49810(9) 1.2834(3) 0.0223(5) Uani 1 1 d . . .
H2 H 0.2657 0.4733 1.3209 0.027 Uiso 1 1 calc R . .
C3 C 0.19882(19) 0.53091(10) 1.3807(3) 0.0257(5) Uani 1 1 d . . .
H3 H 0.2275 0.5285 1.4839 0.031 Uiso 1 1 calc R . .
C4 C 0.1344(2) 0.56697(10) 1.3285(3) 0.0308(6) Uani 1 1 d . . .
H4 H 0.1177 0.5887 1.3960 0.037 Uiso 1 1 calc R . .
C5 C 0.0941(2) 0.57132(9) 1.1771(3) 0.0275(6) Uani 1 1 d . . .
H5 H 0.0504 0.5962 1.1407 0.033 Uiso 1 1 calc R . .
C6 C 0.11835(19) 0.53885(9) 1.0790(3) 0.0224(5) Uani 1 1 d . . .
C7 C 0.07603(19) 0.54140(9) 0.9153(3) 0.0241(5) Uani 1 1 d . . .
H7A H 0.0120 0.5259 0.8904 0.029 Uiso 1 1 calc R . .
H7B H 0.0676 0.5748 0.8834 0.029 Uiso 1 1 calc R . .
N1 N 0.14246(15) 0.51711(7) 0.8372(2) 0.0209(4) Uani 1 1 d . . .
C8 C 0.0887(2) 0.50268(10) 0.6871(3) 0.0289(6) Uani 1 1 d . . .
H8A H 0.0364 0.4812 0.6950 0.043 Uiso 1 1 calc R . .
H8B H 0.1325 0.4867 0.6364 0.043 Uiso 1 1 calc R . .
H8C H 0.0614 0.5307 0.6302 0.043 Uiso 1 1 calc R . .
C9 C 0.2210(2) 0.54962(10) 0.8236(3) 0.0282(6) Uani 1 1 d . . .
H9A H 0.2570 0.5594 0.9226 0.042 Uiso 1 1 calc R . .
H9B H 0.1934 0.5775 0.7663 0.042 Uiso 1 1 calc R . .
H9C H 0.2646 0.5335 0.7728 0.042 Uiso 1 1 calc R . .
N2 N 0.25661(14) 0.40379(7) 1.0895(2) 0.0189(4) Uani 1 1 d . . .
C10 C 0.34027(18) 0.39261(9) 1.1657(3) 0.0198(5) Uani 1 1 d . . .
C11 C 0.41844(18) 0.42768(9) 1.2244(3) 0.0220(5) Uani 1 1 d . . .
C12 C 0.4319(2) 0.46792(10) 1.1447(3) 0.0285(6) Uani 1 1 d . . .
H12 H 0.3904 0.4737 1.0498 0.034 Uiso 1 1 calc R . .
C13 C 0.5054(2) 0.49951(10) 1.2029(4) 0.0331(6) Uani 1 1 d . . .
H13 H 0.5144 0.5265 1.1471 0.040 Uiso 1 1 calc R . .
C14 C 0.5656(2) 0.49204(11) 1.3415(3) 0.0334(6) Uani 1 1 d . . .
H14 H 0.6154 0.5140 1.3813 0.040 Uiso 1 1 calc R . .
C15 C 0.5530(2) 0.45252(11) 1.4217(3) 0.0342(6) Uani 1 1 d . . .
H15 H 0.5940 0.4474 1.5174 0.041 Uiso 1 1 calc R . .
C16 C 0.48109(19) 0.42043(10) 1.3633(3) 0.0275(6) Uani 1 1 d . . .
H16 H 0.4741 0.3930 1.4186 0.033 Uiso 1 1 calc R . .
C17 C 0.36956(19) 0.34170(9) 1.1951(3) 0.0246(5) Uani 1 1 d . . .
C18 C 0.4462(3) 0.32554(12) 1.1412(4) 0.0445(8) Uani 1 1 d . . .
H18 H 0.4799 0.3468 1.0927 0.053 Uiso 1 1 calc R . .
C19 C 0.4742(3) 0.27853(12) 1.1575(5) 0.0582(11) Uani 1 1 d . . .
H19 H 0.5257 0.2676 1.1179 0.070 Uiso 1 1 calc R . .
C20 C 0.4273(3) 0.24786(12) 1.2312(5) 0.0551(10) Uani 1 1 d . . .
H20 H 0.4467 0.2158 1.2433 0.066 Uiso 1 1 calc R . .
C21 C 0.3532(2) 0.26344(12) 1.2866(5) 0.0534(10) Uani 1 1 d . . .
H21 H 0.3215 0.2422 1.3384 0.064 Uiso 1 1 calc R . .
C22 C 0.3232(2) 0.31030(11) 1.2682(4) 0.0391(7) Uani 1 1 d . . .
H22 H 0.2705 0.3207 1.3061 0.047 Uiso 1 1 calc R . .
O1 O 0.24650(14) 0.42901(6) 0.7832(2) 0.0265(4) Uani 1 1 d . . .
O2 O 0.23010(14) 0.35109(6) 0.8161(2) 0.0256(4) Uani 1 1 d . . .
C23 C 0.25801(19) 0.38641(9) 0.7549(3) 0.0233(5) Uani 1 1 d . . .
C24 C 0.3109(2) 0.37624(10) 0.6350(3) 0.0322(6) Uani 1 1 d . . .
H24A H 0.3155 0.3421 0.6226 0.048 Uiso 1 1 calc R . .
H24B H 0.3759 0.3898 0.6637 0.048 Uiso 1 1 calc R . .
H24C H 0.2757 0.3903 0.5413 0.048 Uiso 1 1 calc R . .
C25 C 0.08538(18) 0.35520(8) 1.1466(3) 0.0193(5) Uani 1 1 d . . .
C26 C 0.10760(18) 0.37824(9) 1.2847(3) 0.0222(5) Uani 1 1 d . . .
H26 H 0.1645 0.3968 1.3118 0.027 Uiso 1 1 calc R . .
C27 C 0.0480(2) 0.37444(9) 1.3824(3) 0.0255(5) Uani 1 1 d . . .
H27 H 0.0649 0.3900 1.4756 0.031 Uiso 1 1 calc R . .
C28 C -0.0361(2) 0.34794(9) 1.3446(3) 0.0263(6) Uani 1 1 d . . .
H28 H -0.0771 0.3456 1.4111 0.032 Uiso 1 1 calc R . .
C29 C -0.05986(19) 0.32480(9) 1.2087(3) 0.0249(5) Uani 1 1 d . . .
H29 H -0.1174 0.3067 1.1822 0.030 Uiso 1 1 calc R . .
C30 C 0.00041(18) 0.32808(8) 1.1112(3) 0.0207(5) Uani 1 1 d . . .
C31 C -0.02583(19) 0.30576(9) 0.9602(3) 0.0230(5) Uani 1 1 d . . .
H31A H -0.0498 0.2733 0.9681 0.028 Uiso 1 1 calc R . .
H31B H -0.0780 0.3241 0.8946 0.028 Uiso 1 1 calc R . .
N3 N 0.05990(16) 0.30419(7) 0.8947(2) 0.0214(4) Uani 1 1 d . . .
C32 C 0.0290(2) 0.30715(10) 0.7318(3) 0.0294(6) Uani 1 1 d . . .
H32A H -0.0069 0.3365 0.7033 0.044 Uiso 1 1 calc R . .
H32B H -0.0124 0.2802 0.6935 0.044 Uiso 1 1 calc R . .
H32C H 0.0858 0.3067 0.6900 0.044 Uiso 1 1 calc R . .
C33 C 0.1144(2) 0.25960(9) 0.9376(3) 0.0290(6) Uani 1 1 d . . .
H33A H 0.1349 0.2576 1.0460 0.043 Uiso 1 1 calc R . .
H33B H 0.1713 0.2592 0.8959 0.043 Uiso 1 1 calc R . .
H33C H 0.0730 0.2326 0.8992 0.043 Uiso 1 1 calc R . .
C34 C 0.7024(5) 0.3342(3) 0.3494(8) 0.0665(17) Uiso 0.65 1 d P A 1
H34A H 0.6905 0.3220 0.2480 0.100 Uiso 0.65 1 calc PR A 1
H34B H 0.7584 0.3553 0.3683 0.100 Uiso 0.65 1 calc PR A 1
H34C H 0.6456 0.3517 0.3615 0.100 Uiso 0.65 1 calc PR A 1
C35 C 0.7227(6) 0.2918(3) 0.4630(8) 0.0743(18) Uiso 0.70 1 d P A 1
H35A H 0.6672 0.2699 0.4384 0.089 Uiso 0.70 1 calc PR A 1
H35B H 0.7800 0.2745 0.4489 0.089 Uiso 0.70 1 calc PR A 1
C36 C 0.7390(6) 0.3044(3) 0.6172(9) 0.074(2) Uiso 0.60 1 d P A 1
H36A H 0.8001 0.3224 0.6437 0.089 Uiso 0.60 1 calc PR A 1
H36B H 0.7497 0.2747 0.6751 0.089 Uiso 0.60 1 calc PR A 1
C37 C 0.6661(5) 0.3318(2) 0.6699(8) 0.0614(17) Uiso 0.70 1 d P A 1
H37A H 0.6060 0.3130 0.6461 0.074 Uiso 0.70 1 calc PR A 1
H37B H 0.6534 0.3606 0.6077 0.074 Uiso 0.70 1 calc PR A 1
C38 C 0.6810(6) 0.3482(3) 0.8338(9) 0.0626(18) Uiso 0.60 1 d P A 1
H38A H 0.7337 0.3717 0.8475 0.075 Uiso 0.60 1 calc PR A 1
H38B H 0.7091 0.3204 0.8932 0.075 Uiso 0.60 1 calc PR A 1
C39 C 0.6028(11) 0.3713(6) 0.9279(18) 0.066(4) Uiso 0.35 1 d P A 1
H39A H 0.6364 0.3762 1.0319 0.099 Uiso 0.35 1 calc PR A 1
H39B H 0.5490 0.3494 0.9224 0.099 Uiso 0.35 1 calc PR A 1
H39C H 0.5781 0.4015 0.8833 0.099 Uiso 0.35 1 calc PR A 1
C40 C 0.7211(11) 0.3000(6) 0.3415(18) 0.067(4) Uiso 0.30 1 d P B 2
H40A H 0.6879 0.2783 0.2637 0.101 Uiso 0.30 1 calc PR B 2
H40B H 0.7852 0.2875 0.3880 0.101 Uiso 0.30 1 calc PR B 2
H40C H 0.7276 0.3309 0.2976 0.101 Uiso 0.30 1 calc PR B 2
C41 C 0.6622(12) 0.3051(6) 0.4594(18) 0.069(4) Uiso 0.30 1 d P B 2
H41A H 0.5975 0.3169 0.4081 0.083 Uiso 0.30 1 calc PR B 2
H41B H 0.6529 0.2730 0.4957 0.083 Uiso 0.30 1 calc PR B 2
C42 C 0.6920(11) 0.3308(5) 0.5720(17) 0.061(3) Uiso 0.30 1 d P B 2
H42A H 0.7052 0.3620 0.5328 0.073 Uiso 0.30 1 calc PR B 2
H42B H 0.7556 0.3177 0.6228 0.073 Uiso 0.30 1 calc PR B 2
C43 C 0.6384(11) 0.3419(5) 0.7009(16) 0.053(3) Uiso 0.30 1 d P B 2
H43A H 0.5700 0.3462 0.6480 0.064 Uiso 0.30 1 calc PR B 2
H43B H 0.6407 0.3117 0.7550 0.064 Uiso 0.30 1 calc PR B 2
C44 C 0.652(2) 0.3726(10) 0.801(3) 0.071(6) Uiso 0.20 1 d P B 2
H44A H 0.5901 0.3859 0.8110 0.085 Uiso 0.20 1 calc PR B 2
H44B H 0.6925 0.3985 0.7773 0.085 Uiso 0.20 1 calc PR B 2
C45 C 0.7106(12) 0.3448(6) 0.9629(19) 0.059(4) Uiso 0.25 1 d P B 2
H45A H 0.6921 0.3597 1.0472 0.089 Uiso 0.25 1 calc PR B 2
H45B H 0.7805 0.3475 0.9754 0.089 Uiso 0.25 1 calc PR B 2
H45C H 0.6923 0.3114 0.9580 0.089 Uiso 0.25 1 calc PR B 2
C46 C 0.5609(14) 0.3671(7) 0.720(2) 0.048(4) Uiso 0.20 1 d P C 3
H46A H 0.5289 0.3944 0.6639 0.072 Uiso 0.20 1 calc PR C 3
H46B H 0.5132 0.3422 0.7196 0.072 Uiso 0.20 1 calc PR C 3
H46C H 0.6108 0.3552 0.6726 0.072 Uiso 0.20 1 calc PR C 3
C47 C 0.6024(9) 0.3803(4) 0.8633(14) 0.038(2) Uiso 0.30 1 d P C 3
H47A H 0.6510 0.4054 0.8661 0.046 Uiso 0.30 1 calc PR C 3
H47B H 0.5531 0.3918 0.9137 0.046 Uiso 0.30 1 calc PR C 3
C48 C 0.6270(12) 0.3569(6) 0.901(2) 0.048(4) Uiso 0.25 1 d P C 3
H48A H 0.6586 0.3631 1.0051 0.072 Uiso 0.25 1 calc PR C 3
H48B H 0.6751 0.3460 0.8488 0.072 Uiso 0.25 1 calc PR C 3
H48C H 0.5778 0.3324 0.8956 0.072 Uiso 0.25 1 calc PR C 3
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Pd1 N2 99.29(9) . . ?
C1 Pd1 N1 82.75(9) . . ?
N2 Pd1 N1 175.23(8) . . ?
C1 Pd1 O1 168.38(9) . . ?
N2 Pd1 O1 88.51(7) . . ?
N1 Pd1 O1 90.14(8) . . ?
C1 Pd1 Pd2 115.82(7) . . ?
N2 Pd1 Pd2 40.16(6) . . ?
N1 Pd1 Pd2 135.09(6) . . ?
O1 Pd1 Pd2 75.65(5) . . ?
C25 Pd2 N2 96.52(9) . . ?
C25 Pd2 N3 83.17(9) . . ?
N2 Pd2 N3 177.20(8) . . ?
C25 Pd2 O2 174.21(9) . . ?
N2 Pd2 O2 89.02(8) . . ?
N3 Pd2 O2 91.21(8) . . ?
C25 Pd2 Pd1 103.00(7) . . ?
N2 Pd2 Pd1 40.06(6) . . ?
N3 Pd2 Pd1 142.72(6) . . ?
O2 Pd2 Pd1 82.33(5) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 Pd1 128.36(19) . . ?
C6 C1 Pd1 113.43(18) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C7 121.9(2) . . ?
C1 C6 C7 117.0(2) . . ?
N1 C7 C6 108.8(2) . . ?
N1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 N1 C9 108.9(2) . . ?
C8 N1 C7 109.8(2) . . ?
C9 N1 C7 109.7(2) . . ?
C8 N1 Pd1 113.63(16) . . ?
C9 N1 Pd1 107.35(16) . . ?
C7 N1 Pd1 107.38(15) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N2 Pd1 132.72(18) . . ?
C10 N2 Pd2 123.23(17) . . ?
Pd1 N2 Pd2 99.78(9) . . ?
N2 C10 C11 123.7(2) . . ?
N2 C10 C17 121.4(2) . . ?
C11 C10 C17 114.8(2) . . ?
C16 C11 C12 118.0(2) . . ?
C16 C11 C10 119.7(2) . . ?
C12 C11 C10 122.3(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 C10 124.1(2) . . ?
C18 C17 C10 117.4(3) . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.3(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 O1 Pd1 130.10(17) . . ?
C23 O2 Pd2 123.45(16) . . ?
O1 C23 O2 126.7(2) . . ?
O1 C23 C24 116.8(2) . . ?
O2 C23 C24 116.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.4(2) . . ?
C26 C25 Pd2 128.02(19) . . ?
C30 C25 Pd2 114.61(18) . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 C31 121.6(2) . . ?
C25 C30 C31 117.1(2) . . ?
N3 C31 C30 110.3(2) . . ?
N3 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
N3 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 N3 C33 109.4(2) . . ?
C32 N3 C31 110.1(2) . . ?
C33 N3 C31 110.1(2) . . ?
C32 N3 Pd2 113.87(16) . . ?
C33 N3 Pd2 103.35(16) . . ?
C31 N3 Pd2 109.80(15) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 115.8(7) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 120.2(7) . . ?
C35 C36 H36A 107.3 . . ?
C37 C36 H36A 107.3 . . ?
C35 C36 H36B 107.3 . . ?
C37 C36 H36B 107.3 . . ?
H36A C36 H36B 106.9 . . ?
C36 C37 C38 122.8(7) . . ?
C36 C37 H37A 106.6 . . ?
C38 C37 H37A 106.6 . . ?
C36 C37 H37B 106.6 . . ?
C38 C37 H37B 106.6 . . ?
H37A C37 H37B 106.6 . . ?
C37 C38 C39 131.6(8) . . ?
C37 C38 H38A 104.4 . . ?
C39 C38 H38A 104.4 . . ?
C37 C38 H38B 104.4 . . ?
C39 C38 H38B 104.4 . . ?
H38A C38 H38B 105.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C40 120.7(15) . . ?
C42 C41 H41A 107.2 . . ?
C40 C41 H41A 107.2 . . ?
C42 C41 H41B 107.2 . . ?
C40 C41 H41B 107.2 . . ?
H41A C41 H41B 106.8 . . ?
C41 C42 C43 127.3(14) . . ?
C41 C42 H42A 105.5 . . ?
C43 C42 H42A 105.5 . . ?
C41 C42 H42B 105.5 . . ?
C43 C42 H42B 105.5 . . ?
H42A C42 H42B 106.1 . . ?
C44 C43 C42 132.2(17) . . ?
C44 C43 H43A 104.2 . . ?
C42 C43 H43A 104.2 . . ?
C44 C43 H43B 104.2 . . ?
C42 C43 H43B 104.2 . . ?
H43A C43 H43B 105.5 . . ?
C43 C44 C45 107(2) . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C46 104(2) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 C1 1.973(2) . ?
Pd1 N2 1.994(2) . ?
Pd1 N1 2.088(2) . ?
Pd1 O1 2.1621(18) . ?
Pd1 Pd2 3.0526(3) . ?
Pd2 C25 1.974(2) . ?
Pd2 N2 1.998(2) . ?
Pd2 N3 2.090(2) . ?
Pd2 O2 2.1243(18) . ?
C1 C2 1.399(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.497(4) . ?
C7 N1 1.494(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 C8 1.479(3) . ?
N1 C9 1.481(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C10 1.274(3) . ?
C10 C11 1.496(4) . ?
C10 C17 1.509(3) . ?
C11 C16 1.398(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.382(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.356(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O1 C23 1.255(3) . ?
O2 C23 1.262(3) . ?
C23 C24 1.516(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.406(3) . ?
C25 C30 1.408(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.502(3) . ?
C31 N3 1.493(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N3 C32 1.474(3) . ?
N3 C33 1.488(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.580(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.439(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.473(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.557(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.705(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.54(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.26(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.60(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.25(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.72(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.38(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 0.793(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
