#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005985.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_7005985
loop_
_publ_author_name
'Adrian, Rafael A.'
'Zhu, Shourong'
'Powell, Douglas R.'
'Broker, Grant A.'
'Tiekink, Edward R. T.'
'Walmsley, Judith A.'
_publ_section_title
;
 Dinuclear palladium(ii) complexes with bridging amidate ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4399
_journal_page_last               4404
_journal_paper_doi               10.1039/B707878A
_journal_year                    2007
_chemical_formula_moiety
;
(C24 H24 N6 O2 Pd2)2+, 2(N1 O3) 1-, (H2 O1),
0.5(C3 H6 O), 0.5 (C2 H3 N)
;
_chemical_formula_sum            'C26.5 H30.5 N8.5 O9.5 Pd2'
_chemical_formula_weight         832.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.880(4)
_cell_angle_beta                 94.893(5)
_cell_angle_gamma                107.786(4)
_cell_formula_units_Z            2
_cell_length_a                   11.351(3)
_cell_length_b                   12.440(3)
_cell_length_c                   13.067(3)
_cell_measurement_reflns_used    1766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.13
_cell_volume                     1511.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scan frames'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12903
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        -0.26
_diffrn_standards_number         212
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+1.1756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                7778
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B707878A.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C26.50 H30.50 N8.50 O9.50 Pd2'
_cod_database_code               7005985
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.541873(18) 0.552497(18) 0.142960(16) 0.01808(6) Uani 1 1 d . . .
Pd2 Pd 0.588317(17) 0.626877(17) 0.387852(15) 0.01599(6) Uani 1 1 d . . .
O1 O 0.56871(19) 0.74187(18) 0.21341(16) 0.0225(4) Uani 1 1 d . . .
O2 O 0.7322(2) 0.5995(3) 0.17469(19) 0.0339(5) Uani 1 1 d . . .
O3 O 0.6793(3) 1.1433(3) 0.6640(2) 0.0636(9) Uani 1 1 d . . .
O4 O 0.7898(3) 1.1778(3) 0.8249(2) 0.0503(7) Uani 1 1 d . . .
O5 O 0.7786(2) 1.0202(2) 0.6554(2) 0.0415(6) Uani 1 1 d . . .
O6A O 0.8442(6) 0.3592(5) 0.2719(9) 0.087(4) Uani 0.441(6) 1 d PDU A 1
O6B O 0.8730(9) 0.3372(10) 0.3322(6) 0.0289(16) Uani 0.4463(15) 1 d PDU B 2
O6C O 0.865(6) 0.312(5) 0.324(5) 0.057(16) Uiso 0.113(6) 1 d PDU C 3
O7A O 0.9330(8) 0.2463(7) 0.1554(8) 0.082(3) Uani 0.441(6) 1 d PDU A 1
O7B O 0.8445(8) 0.3352(8) 0.1679(7) 0.0480(17) Uani 0.4463(15) 1 d PDU B 2
O7C O 0.805(2) 0.289(2) 0.154(2) 0.027(5) Uiso 0.113(6) 1 d PDU C 3
O8A O 0.7744(6) 0.1528(6) 0.2037(7) 0.0534(19) Uani 0.441(6) 1 d PDU A 1
O8B O 0.8481(16) 0.1658(7) 0.1707(6) 0.099(5) Uani 0.4463(15) 1 d PDU B 2
O8C O 0.9249(16) 0.201(2) 0.1794(17) 0.017(4) Uiso 0.113(6) 1 d PDU C 3
O9 O 0.9713(9) 0.8177(7) 0.5857(8) 0.053(2) Uani 0.50 1 d P D 1
O10 O 1.0348(5) 1.0146(5) 0.2257(5) 0.0479(13) Uani 0.50 1 d P E 2
O11 O 1.0027(7) 1.2178(7) 0.4199(7) 0.0330(13) Uani 0.50 1 d P F 2
N1 N 0.5018(3) 0.3609(2) 0.0623(2) 0.0304(6) Uani 1 1 d . . .
N2 N 0.3511(2) 0.4887(2) 0.10291(18) 0.0201(4) Uani 1 1 d . . .
N3 N 0.5274(2) 0.4391(2) 0.35206(18) 0.0210(4) Uani 1 1 d . . .
N4 N 0.4070(2) 0.5979(2) 0.40341(19) 0.0219(4) Uani 1 1 d . . .
N5 N 0.6288(2) 0.8049(2) 0.41036(19) 0.0208(4) Uani 1 1 d . . .
H5A H 0.6604 0.8717 0.4835 0.025 Uiso 1 1 calc R . .
N6 N 0.7648(2) 0.6446(2) 0.3677(2) 0.0212(4) Uani 1 1 d . . .
H6A H 0.8218 0.6614 0.4286 0.025 Uiso 1 1 calc R . .
N7 N 0.7482(2) 1.1136(2) 0.7142(2) 0.0263(5) Uani 1 1 d . . .
N8A N 0.8501(5) 0.2522(5) 0.2103(5) 0.044(3) Uani 0.441(6) 1 d PDU A 1
N8B N 0.8551(6) 0.2792(5) 0.2234(5) 0.0211(15) Uani 0.4463(15) 1 d PDU B 2
N8C N 0.871(2) 0.256(2) 0.204(3) 0.019(7) Uiso 0.113(6) 1 d PDU C 3
N9 N 1.026(2) -0.010(5) 0.034(4) 0.38(2) Uiso 0.50 1 d PD . .
C5 C 0.6120(2) 0.8293(2) 0.3248(2) 0.0217(5) Uani 1 1 d . . .
C6 C 0.6415(4) 0.9676(3) 0.3529(3) 0.0365(7) Uani 1 1 d . . .
H6B H 0.7083 0.9923 0.3157 0.055 Uiso 1 1 calc R . .
H6C H 0.6717 1.0264 0.4393 0.055 Uiso 1 1 calc R . .
H6D H 0.5638 0.9742 0.3221 0.055 Uiso 1 1 calc R . .
C7 C 0.8046(3) 0.6339(3) 0.2746(2) 0.0248(5) Uani 1 1 d . . .
C8 C 0.9430(3) 0.6576(4) 0.2765(3) 0.0367(7) Uani 1 1 d . . .
H8A H 0.9718 0.7069 0.2362 0.055 Uiso 1 1 calc R . .
H8B H 0.9523 0.5737 0.2355 0.055 Uiso 1 1 calc R . .
H8C H 0.9951 0.7077 0.3591 0.055 Uiso 1 1 calc R . .
C11 C 0.5912(4) 0.3081(4) 0.0422(3) 0.0434(9) Uani 1 1 d . . .
H11A H 0.6793 0.3631 0.0661 0.052 Uiso 1 1 calc R . .
C12 C 0.5542(6) 0.1743(4) -0.0132(3) 0.0631(15) Uani 1 1 d . . .
H12A H 0.6166 0.1367 -0.0293 0.076 Uiso 1 1 calc R . .
C13 C 0.4282(7) 0.0963(4) -0.0445(4) 0.0706(17) Uani 1 1 d . . .
H13A H 0.4029 0.0044 -0.0801 0.085 Uiso 1 1 calc R . .
C14 C 0.3359(5) 0.1505(3) -0.0245(3) 0.0607(14) Uani 1 1 d . . .
H14A H 0.2477 0.0964 -0.0472 0.073 Uiso 1 1 calc R . .
C15 C 0.3755(4) 0.2855(3) 0.0292(3) 0.0374(8) Uani 1 1 d . . .
C16 C 0.2899(3) 0.3567(3) 0.0519(3) 0.0324(7) Uani 1 1 d . . .
C17 C 0.1575(4) 0.3008(3) 0.0247(4) 0.0569(12) Uani 1 1 d . . .
H17A H 0.1149 0.2090 -0.0095 0.068 Uiso 1 1 calc R . .
C18 C 0.0877(4) 0.3780(4) 0.0471(4) 0.0587(12) Uani 1 1 d . . .
H18A H -0.0033 0.3402 0.0279 0.070 Uiso 1 1 calc R . .
C19 C 0.1514(3) 0.5107(3) 0.0976(3) 0.0378(7) Uani 1 1 d . . .
H19A H 0.1045 0.5654 0.1138 0.045 Uiso 1 1 calc R . .
C20 C 0.2836(3) 0.5645(3) 0.1250(2) 0.0228(5) Uani 1 1 d . . .
H20A H 0.3272 0.6563 0.1600 0.027 Uiso 1 1 calc R . .
C21 C 0.5986(3) 0.3661(3) 0.3257(2) 0.0260(5) Uani 1 1 d . . .
H21A H 0.6874 0.4061 0.3337 0.031 Uiso 1 1 calc R . .
C22 C 0.5449(4) 0.2336(3) 0.2870(3) 0.0368(7) Uani 1 1 d . . .
H22A H 0.5961 0.1830 0.2690 0.044 Uiso 1 1 calc R . .
C23 C 0.4159(4) 0.1768(3) 0.2753(3) 0.0437(9) Uani 1 1 d . . .
H23A H 0.3771 0.0858 0.2470 0.052 Uiso 1 1 calc R . .
C24 C 0.3420(3) 0.2529(3) 0.3050(3) 0.0361(7) Uani 1 1 d . . .
H24A H 0.2536 0.2153 0.2997 0.043 Uiso 1 1 calc R . .
C25 C 0.4010(3) 0.3839(3) 0.3421(2) 0.0263(5) Uani 1 1 d . . .
C26 C 0.3332(3) 0.4741(3) 0.3743(2) 0.0271(6) Uani 1 1 d . . .
C27 C 0.2055(3) 0.4400(4) 0.3777(3) 0.0393(8) Uani 1 1 d . . .
H27A H 0.1547 0.3532 0.3572 0.047 Uiso 1 1 calc R . .
C28 C 0.1536(3) 0.5336(4) 0.4112(3) 0.0465(9) Uani 1 1 d . . .
H28D H 0.0664 0.5118 0.4133 0.056 Uiso 1 1 calc R . .
C29 C 0.2292(3) 0.6587(4) 0.4415(3) 0.0418(8) Uani 1 1 d . . .
H29D H 0.1949 0.7245 0.4660 0.050 Uiso 1 1 calc R . .
C30 C 0.3553(3) 0.6884(3) 0.4363(3) 0.0292(6) Uani 1 1 d . . .
H30A H 0.4067 0.7749 0.4564 0.035 Uiso 1 1 calc R . .
C31 C 0.9425(5) 0.0098(5) -0.0037(5) 0.0252(10) Uiso 0.50 1 d PD . .
C32 C 0.8563(4) 0.0471(4) -0.0653(4) 0.0176(8) Uiso 0.50 1 d PD . .
H32B H 0.8224 0.1043 -0.0070 0.026 Uiso 0.50 1 calc PR . .
H32A H 0.7849 -0.0320 -0.1272 0.026 Uiso 0.50 1 calc PR . .
H32C H 0.9057 0.0932 -0.1015 0.026 Uiso 0.50 1 calc PR . .
C33 C 1.0095(6) 0.9320(7) 0.6124(6) 0.0367(14) Uani 0.50 1 d P D 1
C34 C 0.9977(7) 0.9768(6) 0.5242(6) 0.0336(13) Uani 0.50 1 d P D 1
H34A H 1.0694 0.9759 0.4874 0.050 Uiso 0.50 1 calc PR D 1
H34B H 0.9996 1.0657 0.5651 0.050 Uiso 0.50 1 calc PR D 1
H34C H 0.9166 0.9179 0.4627 0.050 Uiso 0.50 1 calc PR D 1
C35 C 1.0690(7) 1.0344(7) 0.7396(6) 0.0406(15) Uani 0.50 1 d P D 1
H35A H 1.0019 1.0534 0.7783 0.061 Uiso 0.50 1 calc PR D 1
H35B H 1.1285 1.1140 0.7452 0.061 Uiso 0.50 1 calc PR D 1
H35C H 1.1158 1.0031 0.7791 0.061 Uiso 0.50 1 calc PR D 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 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
N2 Pd1 N1 81.56(10) . . ?
N2 Pd1 O2 174.71(9) . . ?
N1 Pd1 O2 93.18(11) . . ?
N2 Pd1 O1 94.41(8) . . ?
N1 Pd1 O1 174.92(9) . . ?
O2 Pd1 O1 90.81(9) . . ?
N2 Pd1 Pd2 98.39(6) . . ?
N1 Pd1 Pd2 102.65(6) . . ?
O2 Pd1 Pd2 83.23(6) . . ?
O1 Pd1 Pd2 80.93(5) . . ?
N5 Pd2 N6 88.00(9) . . ?
N5 Pd2 N4 95.04(9) . . ?
N6 Pd2 N4 176.76(9) . . ?
N5 Pd2 N3 173.37(9) . . ?
N6 Pd2 N3 96.62(9) . . ?
N4 Pd2 N3 80.27(9) . . ?
N5 Pd2 Pd1 82.71(6) . . ?
N6 Pd2 Pd1 80.63(6) . . ?
N4 Pd2 Pd1 98.59(6) . . ?
N3 Pd2 Pd1 93.31(6) . . ?
N5 Pd2 Pd2 83.82(6) . 2_665 ?
N6 Pd2 Pd2 82.50(6) . 2_665 ?
N4 Pd2 Pd2 96.67(6) . 2_665 ?
N3 Pd2 Pd2 92.03(6) . 2_665 ?
Pd1 Pd2 Pd2 2.155(4) . 2_665 ?
C5 O1 Pd1 125.85(17) . . ?
C7 O2 Pd1 123.87(17) . . ?
C11 N1 C15 121.6(3) . . ?
C11 N1 Pd1 124.1(3) . . ?
C15 N1 Pd1 114.26(19) . . ?
C20 N2 C16 120.3(3) . . ?
C20 N2 Pd1 125.32(18) . . ?
C16 N2 Pd1 114.3(2) . . ?
C21 N3 C25 120.1(2) . . ?
C21 N3 Pd2 124.92(19) . . ?
C25 N3 Pd2 114.55(18) . . ?
C30 N4 C26 119.2(2) . . ?
C30 N4 Pd2 125.6(2) . . ?
C26 N4 Pd2 115.13(19) . . ?
C5 N5 Pd2 124.65(18) . . ?
C5 N5 H5A 117.7 . . ?
Pd2 N5 H5A 117.7 . . ?
C7 N6 Pd2 127.16(19) . . ?
C7 N6 H6A 116.4 . . ?
Pd2 N6 H6A 116.4 . . ?
O3 N7 O5 120.1(3) . . ?
O3 N7 O4 120.2(3) . . ?
O5 N7 O4 119.6(3) . . ?
O8A N8A O7A 120.5(4) . . ?
O8A N8A O6A 120.6(4) . . ?
O7A N8A O6A 118.9(4) . . ?
O8B N8B O7B 120.4(4) . . ?
O8B N8B O6B 119.8(4) . . ?
O7B N8B O6B 119.8(4) . . ?
O8C N8C O7C 136(4) . . ?
O8C N8C O6C 117(4) . . ?
O7C N8C O6C 108(4) . . ?
C31 N9 C31 103(3) 2_755 . ?
O1 C5 N5 124.7(2) . . ?
O1 C5 C6 115.4(2) . . ?
N5 C5 C6 119.9(2) . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
O2 C7 N6 124.7(3) . . ?
O2 C7 C8 114.9(2) . . ?
N6 C7 C8 120.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 119.9(4) . . ?
N1 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
N1 C15 C14 119.6(4) . . ?
N1 C15 C16 115.2(2) . . ?
C14 C15 C16 125.2(4) . . ?
N2 C16 C17 119.9(3) . . ?
N2 C16 C15 114.4(3) . . ?
C17 C16 C15 125.6(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
N2 C20 C19 120.7(3) . . ?
N2 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
N3 C21 C22 121.3(3) . . ?
N3 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.1(3) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
N3 C25 C24 121.5(3) . . ?
N3 C25 C26 115.1(2) . . ?
C24 C25 C26 123.4(3) . . ?
N4 C26 C27 121.0(3) . . ?
N4 C26 C25 114.4(2) . . ?
C27 C26 C25 124.7(3) . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28D 120.3 . . ?
C27 C28 H28D 120.3 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29D 120.2 . . ?
C30 C29 H29D 120.2 . . ?
N4 C30 C29 121.6(3) . . ?
N4 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
N9 C31 C32 166.8(17) . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
O9 C33 C35 118.7(7) . . ?
O9 C33 C34 123.8(7) . . ?
C35 C33 C34 117.4(6) . . ?
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 1.994(2) . ?
Pd1 N1 1.996(2) . ?
Pd1 O2 2.009(2) . ?
Pd1 O1 2.0106(19) . ?
Pd1 Pd2 2.8480(8) . ?
Pd2 N5 1.992(2) . ?
Pd2 N6 2.001(2) . ?
Pd2 N4 2.023(2) . ?
Pd2 N3 2.030(2) . ?
Pd2 Pd2 8.970(2) 2_665 ?
O1 C5 1.289(3) . ?
O2 C7 1.289(3) . ?
O3 N7 1.219(3) . ?
O4 N7 1.250(3) . ?
O5 N7 1.242(3) . ?
O6A N8A 1.232(4) . ?
O6B N8B 1.232(4) . ?
O6C N8C 1.42(6) . ?
O7A N8A 1.231(4) . ?
O7B N8B 1.232(4) . ?
O7C N8C 1.22(4) . ?
O8A N8A 1.231(4) . ?
O8B N8B 1.231(4) . ?
O8C N8C 1.02(4) . ?
O9 C33 1.217(10) . ?
N1 C11 1.351(4) . ?
N1 C15 1.352(5) . ?
N2 C20 1.339(3) . ?
N2 C16 1.363(3) . ?
N3 C21 1.346(4) . ?
N3 C25 1.353(4) . ?
N4 C30 1.344(4) . ?
N4 C26 1.359(4) . ?
N5 C5 1.298(3) . ?
N5 H5A 0.8800 . ?
N6 C7 1.298(3) . ?
N6 H6A 0.8800 . ?
N9 C31 0.55(4) 2_755 ?
N9 C31 1.176(4) . ?
C5 C6 1.503(4) . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 C8 1.503(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.360(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.467(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.374(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.478(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.377(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(6) . ?
C28 H28D 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29D 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.517(3) . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.487(9) . ?
C33 C34 1.501(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A O9 0.88 2.16 2.912(9) 143.4 .
N6 H6A O11 0.88 2.23 3.048(8) 155.5 2_776
N5 H5A O5 0.88 2.12 2.975(3) 165.1 .
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
N2 Pd1 Pd2 N5 -100.36(9) . . . . ?
N1 Pd1 Pd2 N5 176.47(10) . . . . ?
O2 Pd1 Pd2 N5 84.72(10) . . . . ?
O1 Pd1 Pd2 N5 -7.19(8) . . . . ?
N2 Pd1 Pd2 N6 170.48(9) . . . . ?
N1 Pd1 Pd2 N6 87.31(11) . . . . ?
O2 Pd1 Pd2 N6 -4.44(9) . . . . ?
O1 Pd1 Pd2 N6 -96.36(9) . . . . ?
N2 Pd1 Pd2 N4 -6.33(9) . . . . ?
N1 Pd1 Pd2 N4 -89.50(11) . . . . ?
O2 Pd1 Pd2 N4 178.75(9) . . . . ?
O1 Pd1 Pd2 N4 86.83(9) . . . . ?
N2 Pd1 Pd2 N3 74.31(9) . . . . ?
N1 Pd1 Pd2 N3 -8.85(11) . . . . ?
O2 Pd1 Pd2 N3 -100.61(10) . . . . ?
O1 Pd1 Pd2 N3 167.48(9) . . . . ?
N2 Pd1 Pd2 Pd2 20.59(11) . . . 2_665 ?
N1 Pd1 Pd2 Pd2 -62.57(13) . . . 2_665 ?
O2 Pd1 Pd2 Pd2 -154.32(12) . . . 2_665 ?
O1 Pd1 Pd2 Pd2 113.76(11) . . . 2_665 ?
N2 Pd1 O1 C5 108.6(2) . . . . ?
N1 Pd1 O1 C5 145.9(9) . . . . ?
O2 Pd1 O1 C5 -72.2(2) . . . . ?
Pd2 Pd1 O1 C5 10.8(2) . . . . ?
N2 Pd1 O2 C7 -103.8(9) . . . . ?
N1 Pd1 O2 C7 -98.0(2) . . . . ?
O1 Pd1 O2 C7 85.1(2) . . . . ?
Pd2 Pd1 O2 C7 4.3(2) . . . . ?
N2 Pd1 N1 C11 176.4(2) . . . . ?
O2 Pd1 N1 C11 -3.0(2) . . . . ?
O1 Pd1 N1 C11 138.8(9) . . . . ?
Pd2 Pd1 N1 C11 -86.8(2) . . . . ?
N2 Pd1 N1 C15 -4.13(19) . . . . ?
O2 Pd1 N1 C15 176.41(19) . . . . ?
O1 Pd1 N1 C15 -41.8(10) . . . . ?
Pd2 Pd1 N1 C15 92.64(19) . . . . ?
N1 Pd1 N2 C20 -177.5(2) . . . . ?
O2 Pd1 N2 C20 -171.7(8) . . . . ?
O1 Pd1 N2 C20 -0.6(2) . . . . ?
Pd2 Pd1 N2 C20 80.8(2) . . . . ?
N1 Pd1 N2 C16 4.22(18) . . . . ?
O2 Pd1 N2 C16 10.1(9) . . . . ?
O1 Pd1 N2 C16 -178.88(18) . . . . ?
Pd2 Pd1 N2 C16 -97.42(18) . . . . ?
N5 Pd2 N3 C21 134.3(7) . . . . ?
N6 Pd2 N3 C21 0.4(2) . . . . ?
N4 Pd2 N3 C21 179.5(2) . . . . ?
Pd1 Pd2 N3 C21 81.3(2) . . . . ?
Pd2 Pd2 N3 C21 83.1(2) 2_665 . . . ?
N5 Pd2 N3 C25 -38.1(8) . . . . ?
N6 Pd2 N3 C25 -171.95(17) . . . . ?
N4 Pd2 N3 C25 7.15(17) . . . . ?
Pd1 Pd2 N3 C25 -91.01(17) . . . . ?
Pd2 Pd2 N3 C25 -89.27(17) 2_665 . . . ?
N5 Pd2 N4 C30 -8.3(2) . . . . ?
N6 Pd2 N4 C30 -167.6(14) . . . . ?
N3 Pd2 N4 C30 176.4(2) . . . . ?
Pd1 Pd2 N4 C30 -91.7(2) . . . . ?
Pd2 Pd2 N4 C30 -92.7(2) 2_665 . . . ?
N5 Pd2 N4 C26 169.87(18) . . . . ?
N6 Pd2 N4 C26 10.6(15) . . . . ?
N3 Pd2 N4 C26 -5.41(17) . . . . ?
Pd1 Pd2 N4 C26 86.50(17) . . . . ?
Pd2 Pd2 N4 C26 85.52(17) 2_665 . . . ?
N6 Pd2 N5 C5 87.6(2) . . . . ?
N4 Pd2 N5 C5 -91.2(2) . . . . ?
N3 Pd2 N5 C5 -46.6(8) . . . . ?
Pd1 Pd2 N5 C5 6.8(2) . . . . ?
Pd2 Pd2 N5 C5 5.0(2) 2_665 . . . ?
N5 Pd2 N6 C7 -76.3(2) . . . . ?
N4 Pd2 N6 C7 83.0(15) . . . . ?
N3 Pd2 N6 C7 98.9(2) . . . . ?
Pd1 Pd2 N6 C7 6.6(2) . . . . ?
Pd2 Pd2 N6 C7 7.7(2) 2_665 . . . ?
Pd1 O1 C5 N5 -9.7(4) . . . . ?
Pd1 O1 C5 C6 171.3(2) . . . . ?
Pd2 N5 C5 O1 -1.2(4) . . . . ?
Pd2 N5 C5 C6 177.7(2) . . . . ?
Pd1 O2 C7 N6 -1.1(4) . . . . ?
Pd1 O2 C7 C8 176.8(2) . . . . ?
Pd2 N6 C7 O2 -5.7(4) . . . . ?
Pd2 N6 C7 C8 176.5(2) . . . . ?
C15 N1 C11 C12 -0.1(4) . . . . ?
Pd1 N1 C11 C12 179.3(2) . . . . ?
N1 C11 C12 C13 -1.7(5) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C11 N1 C15 C14 1.5(4) . . . . ?
Pd1 N1 C15 C14 -178.0(2) . . . . ?
C11 N1 C15 C16 -177.2(2) . . . . ?
Pd1 N1 C15 C16 3.4(3) . . . . ?
C13 C14 C15 N1 -1.0(5) . . . . ?
C13 C14 C15 C16 177.5(3) . . . . ?
C20 N2 C16 C17 -1.2(4) . . . . ?
Pd1 N2 C16 C17 177.2(3) . . . . ?
C20 N2 C16 C15 178.1(2) . . . . ?
Pd1 N2 C16 C15 -3.6(3) . . . . ?
N1 C15 C16 N2 0.2(4) . . . . ?
C14 C15 C16 N2 -178.4(3) . . . . ?
N1 C15 C16 C17 179.3(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
N2 C16 C17 C18 1.2(6) . . . . ?
C15 C16 C17 C18 -177.9(3) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C16 N2 C20 C19 0.6(4) . . . . ?
Pd1 N2 C20 C19 -177.6(2) . . . . ?
C18 C19 C20 N2 0.0(5) . . . . ?
C25 N3 C21 C22 0.6(4) . . . . ?
Pd2 N3 C21 C22 -171.4(2) . . . . ?
N3 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C21 N3 C25 C24 -0.1(4) . . . . ?
Pd2 N3 C25 C24 172.6(2) . . . . ?
C21 N3 C25 C26 179.6(2) . . . . ?
Pd2 N3 C25 C26 -7.7(3) . . . . ?
C23 C24 C25 N3 -1.2(4) . . . . ?
C23 C24 C25 C26 179.1(3) . . . . ?
C30 N4 C26 C27 0.2(4) . . . . ?
Pd2 N4 C26 C27 -178.1(2) . . . . ?
C30 N4 C26 C25 -178.8(2) . . . . ?
Pd2 N4 C26 C25 2.9(3) . . . . ?
N3 C25 C26 N4 3.1(3) . . . . ?
C24 C25 C26 N4 -177.2(2) . . . . ?
N3 C25 C26 C27 -175.8(3) . . . . ?
C24 C25 C26 C27 3.9(4) . . . . ?
N4 C26 C27 C28 0.0(4) . . . . ?
C25 C26 C27 C28 178.9(3) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C26 N4 C30 C29 0.2(4) . . . . ?
Pd2 N4 C30 C29 178.3(2) . . . . ?
C28 C29 C30 N4 -0.8(5) . . . . ?
C31 N9 C31 C32 -18(17) 2_755 . . . ?
