#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507998.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_1507998
loop_
_publ_author_name
'Campbell, Michael G.'
'Powers, David C.'
'Raynaud, Jean'
'Graham, Michael J.'
'Xie, Ping'
'Lee, Eunsung'
'Ritter, Tobias'
_publ_section_title
;
 Synthesis and structure of solution-stable one-dimensional palladium
 wires.
;
_journal_issue                   12
_journal_name_full               'Nature chemistry'
_journal_page_first              949
_journal_page_last               953
_journal_paper_doi               10.1038/nchem.1197
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C32 H26 Cl4 F N2 O4 Pd2'
_chemical_formula_weight         876.15
_chemical_name_systematic
; 
 ? 
;
_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                 97.294(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2537(6)
_cell_length_b                   16.3457(8)
_cell_length_c                   17.3310(9)
_cell_measurement_reflns_used    16075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.559
_cell_measurement_theta_min      2.209
_cell_volume                     3162.2(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_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            88294
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+17.3596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                5289
_reflns_number_total             7363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1197-s4.cif
_cod_data_source_block           MGC-I-277
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               1507998
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 -0.13040(3) 0.49425(2) -0.00296(2) 0.01893(10) Uani 1 1 d . . .
Pd2 Pd -0.36871(3) 0.49153(2) 0.00418(2) 0.01883(10) Uani 1 1 d . . .
O1 O -0.1327(3) 0.3812(2) 0.0438(2) 0.0254(7) Uani 1 1 d . . .
O2 O -0.3108(3) 0.3977(2) 0.0856(2) 0.0274(7) Uani 1 1 d . . .
O3 O -0.1936(3) 0.4409(2) -0.11341(19) 0.0274(7) Uani 1 1 d . A .
O4 O -0.3733(3) 0.4070(2) -0.0809(2) 0.0302(8) Uani 1 1 d . A .
N1 N -0.1256(3) 0.6096(2) -0.0415(2) 0.0218(8) Uani 1 1 d . . .
N2 N -0.3639(3) 0.5813(2) 0.0832(2) 0.0205(8) Uani 1 1 d . . .
C1 C -0.1494(4) 0.6357(3) -0.1142(3) 0.0277(11) Uani 1 1 d . . .
H1 H -0.1712 0.5973 -0.1547 0.033 Uiso 1 1 calc R . .
C2 C -0.1429(4) 0.7182(3) -0.1322(3) 0.0315(11) Uani 1 1 d . . .
H2 H -0.1594 0.7354 -0.1849 0.038 Uiso 1 1 calc R . .
C3 C -0.1131(4) 0.7749(3) -0.0750(3) 0.0341(12) Uani 1 1 d . . .
H3 H -0.1096 0.8314 -0.0875 0.041 Uiso 1 1 calc R . .
C4 C -0.0880(4) 0.7486(3) 0.0018(3) 0.0288(11) Uani 1 1 d . . .
C5 C -0.0534(5) 0.8002(3) 0.0675(3) 0.0345(12) Uani 1 1 d . . .
H5 H -0.0466 0.8575 0.0604 0.041 Uiso 1 1 calc R . .
C6 C -0.0302(5) 0.7677(3) 0.1402(3) 0.0365(13) Uani 1 1 d . . .
H6 H -0.0074 0.8035 0.1827 0.044 Uiso 1 1 calc R . .
C7 C -0.0386(4) 0.6826(3) 0.1552(3) 0.0277(11) Uani 1 1 d . . .
C8 C -0.0160(4) 0.6453(3) 0.2288(3) 0.0315(12) Uani 1 1 d . . .
H8 H 0.0065 0.6777 0.2738 0.038 Uiso 1 1 calc R . .
C9 C -0.0265(4) 0.5629(4) 0.2352(3) 0.0303(11) Uani 1 1 d . . .
H9 H -0.0125 0.5387 0.2854 0.036 Uiso 1 1 calc R . .
C10 C -0.0570(4) 0.5125(3) 0.1709(3) 0.0279(10) Uani 1 1 d . . .
H10 H -0.0626 0.4550 0.1774 0.033 Uiso 1 1 calc R . .
C11 C -0.0790(4) 0.5463(3) 0.0983(3) 0.0227(9) Uani 1 1 d . . .
C12 C -0.0708(4) 0.6317(3) 0.0913(3) 0.0242(10) Uani 1 1 d . . .
C13 C -0.0949(4) 0.6649(3) 0.0164(3) 0.0232(10) Uani 1 1 d . . .
C14 C -0.3382(4) 0.5755(3) 0.1597(3) 0.0233(10) Uani 1 1 d . . .
H14 H -0.3236 0.5232 0.1828 0.028 Uiso 1 1 calc R . .
C15 C -0.3321(4) 0.6445(3) 0.2069(3) 0.0296(11) Uani 1 1 d . . .
H15 H -0.3131 0.6390 0.2616 0.036 Uiso 1 1 calc R . .
C16 C -0.3531(4) 0.7199(3) 0.1751(3) 0.0315(11) Uani 1 1 d . . .
H16 H -0.3476 0.7670 0.2075 0.038 Uiso 1 1 calc R . .
C17 C -0.3828(4) 0.7282(3) 0.0945(3) 0.0268(10) Uani 1 1 d . . .
C18 C -0.4114(5) 0.8023(3) 0.0530(4) 0.0360(12) Uani 1 1 d . . .
H18 H -0.4110 0.8523 0.0811 0.043 Uiso 1 1 calc R . .
C19 C -0.4392(5) 0.8035(3) -0.0251(4) 0.0375(13) Uani 1 1 d . . .
H19 H -0.4574 0.8542 -0.0507 0.045 Uiso 1 1 calc R . .
C20 C -0.4417(4) 0.7295(3) -0.0704(3) 0.0285(11) Uani 1 1 d . . .
C21 C -0.4712(4) 0.7254(4) -0.1512(3) 0.0348(13) Uani 1 1 d . . .
H21 H -0.4905 0.7740 -0.1801 0.042 Uiso 1 1 calc R . .
C22 C -0.4724(4) 0.6525(4) -0.1884(3) 0.0337(12) Uani 1 1 d . . .
H22 H -0.4928 0.6509 -0.2432 0.040 Uiso 1 1 calc R . .
C23 C -0.4445(4) 0.5797(3) -0.1482(3) 0.0283(11) Uani 1 1 d . . .
H23 H -0.4457 0.5293 -0.1755 0.034 Uiso 1 1 calc R . .
C24 C -0.4153(4) 0.5813(3) -0.0689(3) 0.0232(10) Uani 1 1 d . . .
C25 C -0.4151(4) 0.6566(3) -0.0308(3) 0.0223(9) Uani 1 1 d . . .
C26 C -0.2184(4) 0.3584(3) 0.0800(3) 0.0278(10) Uani 1 1 d . . .
C27 C -0.3862(4) 0.6557(3) 0.0506(3) 0.0215(9) Uani 1 1 d . . .
C28 C -0.2040(5) 0.2770(4) 0.1192(4) 0.0457(16) Uani 1 1 d . . .
H28A H -0.1730 0.2374 0.0843 0.069 Uiso 1 1 calc R . .
H28B H -0.2819 0.2583 0.1321 0.069 Uiso 1 1 calc R . .
H28C H -0.1478 0.2819 0.1671 0.069 Uiso 1 1 calc R . .
C29 C -0.2877(4) 0.4008(3) -0.1217(3) 0.0310(11) Uani 1 1 d . . .
C30 C -0.3069(14) 0.3486(11) -0.1950(10) 0.032(3) Uani 0.60(3) 1 d P A 1
H30A H -0.2340 0.3171 -0.1998 0.049 Uiso 0.60(3) 1 calc PR A 1
H30B H -0.3251 0.3840 -0.2406 0.049 Uiso 0.60(3) 1 calc PR A 1
H30F H -0.3739 0.3109 -0.1918 0.049 Uiso 0.60(3) 1 calc PR A 1
C30' C -0.304(2) 0.3241(17) -0.1709(14) 0.032(3) Uani 0.40(3) 1 d P A 2
H30E H -0.3832 0.3006 -0.1671 0.049 Uiso 0.40(3) 1 calc PR A 2
H30D H -0.2419 0.2843 -0.1522 0.049 Uiso 0.40(3) 1 calc PR A 2
H30C H -0.2977 0.3378 -0.2253 0.049 Uiso 0.40(3) 1 calc PR A 2
C1S C 0.2233(8) 0.4843(6) 0.3964(5) 0.0384(17) Uani 0.628(2) 1 d PDU B 1
H1SD H 0.2435 0.4413 0.4362 0.046 Uiso 0.628(2) 1 calc PR B 1
H1SC H 0.1381 0.4992 0.3965 0.046 Uiso 0.628(2) 1 calc PR B 1
Cl1 Cl 0.2449(3) 0.44640(19) 0.30499(17) 0.0443(6) Uani 0.628(2) 1 d PDU B 1
Cl2 Cl 0.3135(3) 0.57066(18) 0.41996(17) 0.0591(6) Uani 0.628(2) 1 d PDU B 1
C1S' C 0.2492(11) 0.5249(8) 0.3165(9) 0.0384(17) Uani 0.372(2) 1 d PD B 2
H1SA H 0.2133 0.5587 0.3549 0.046 Uiso 0.372(2) 1 calc PR B 2
H1SB H 0.2230 0.5473 0.2641 0.046 Uiso 0.372(2) 1 calc PR B 2
Cl1' Cl 0.2011(5) 0.4258(3) 0.3215(3) 0.0443(6) Uani 0.372(2) 1 d PD B 2
Cl2' Cl 0.4077(4) 0.5288(3) 0.3361(3) 0.0591(6) Uani 0.372(2) 1 d PD B 2
C2S C 0.2598(10) 0.5710(7) 0.6149(7) 0.070(3) Uani 0.765(3) 1 d PDU C 1
H2SD H 0.2661 0.6172 0.5787 0.083 Uiso 0.765(3) 1 calc PR C 1
H2SC H 0.1920 0.5358 0.5935 0.083 Uiso 0.765(3) 1 calc PR C 1
Cl3 Cl 0.2382(2) 0.60689(17) 0.70589(15) 0.0448(5) Uani 0.765(3) 1 d PDU C 1
Cl4 Cl 0.3992(3) 0.51228(19) 0.6281(2) 0.0887(11) Uani 0.765(3) 1 d PDU C 1
C2S' C 0.197(3) 0.5516(18) 0.6021(18) 0.070(3) Uani 0.235(3) 1 d PD C 2
H2SE H 0.1121 0.5359 0.6025 0.083 Uiso 0.235(3) 1 calc PR C 2
H2SB H 0.2039 0.5893 0.5583 0.083 Uiso 0.235(3) 1 calc PR C 2
Cl3' Cl 0.2899(6) 0.4664(4) 0.6000(4) 0.0448(5) Uani 0.235(3) 1 d PD C 2
Cl4' Cl 0.2607(14) 0.5936(10) 0.6928(11) 0.0887(11) Uani 0.235(3) 1 d PD C 2
F1 F -0.0260(6) 0.5246(4) 0.4454(4) 0.0744(18) Uani 0.759(7) 1 d P D 1
F1' F 0.0697(18) 0.5775(11) 0.4276(12) 0.0744(18) Uani 0.241(7) 1 d P D 2
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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_3
C11 Pd1 N1 82.68(18) .
C11 Pd1 O1 93.16(17) .
N1 Pd1 O1 175.82(15) .
C11 Pd1 O3 177.37(15) .
N1 Pd1 O3 96.06(15) .
O1 Pd1 O3 88.09(14) .
C11 Pd1 Pd2 98.47(13) .
N1 Pd1 Pd2 95.73(10) .
O1 Pd1 Pd2 84.44(9) .
O3 Pd1 Pd2 79.34(9) .
C11 Pd1 Pd1 76.20(13) 3_565
N1 Pd1 Pd1 83.22(10) 3_565
O1 Pd1 Pd1 96.23(9) 3_565
O3 Pd1 Pd1 105.98(9) 3_565
Pd2 Pd1 Pd1 174.65(2) 3_565
C24 Pd2 N2 82.85(19) .
C24 Pd2 O4 93.50(18) .
N2 Pd2 O4 176.19(15) .
C24 Pd2 O2 177.19(16) .
N2 Pd2 O2 95.45(15) .
O4 Pd2 O2 88.16(15) .
C24 Pd2 Pd1 98.24(13) .
N2 Pd2 Pd1 94.52(10) .
O4 Pd2 Pd1 84.89(9) .
O2 Pd2 Pd1 79.64(9) .
C24 Pd2 Pd2 73.45(13) 3_465
N2 Pd2 Pd2 84.53(10) 3_465
O4 Pd2 Pd2 95.51(9) 3_465
O2 Pd2 Pd2 108.67(9) 3_465
Pd1 Pd2 Pd2 171.68(2) 3_465
C26 O1 Pd1 121.0(3) .
C26 O2 Pd2 120.8(3) .
C29 O3 Pd1 120.1(3) .
C29 O4 Pd2 120.8(3) .
C1 N1 C13 119.2(4) .
C1 N1 Pd1 127.5(3) .
C13 N1 Pd1 113.3(3) .
C14 N2 C27 119.3(4) .
C14 N2 Pd2 128.0(3) .
C27 N2 Pd2 112.7(3) .
N1 C1 C2 121.1(5) .
N1 C1 H1 119.4 .
C2 C1 H1 119.4 .
C3 C2 C1 120.7(5) .
C3 C2 H2 119.7 .
C1 C2 H2 119.7 .
C2 C3 C4 119.0(5) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C3 C4 C13 117.7(5) .
C3 C4 C5 125.6(5) .
C13 C4 C5 116.7(5) .
C6 C5 C4 120.6(5) .
C6 C5 H5 119.7 .
C4 C5 H5 119.7 .
C5 C6 C7 122.8(5) .
C5 C6 H6 118.6 .
C7 C6 H6 118.6 .
C12 C7 C8 117.4(5) .
C12 C7 C6 117.0(5) .
C8 C7 C6 125.6(5) .
C9 C8 C7 119.8(5) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C8 C9 C10 122.4(5) .
C8 C9 H9 118.8 .
C10 C9 H9 118.8 .
C11 C10 C9 119.6(5) .
C11 C10 H10 120.2 .
C9 C10 H10 120.2 .
C10 C11 C12 118.4(5) .
C10 C11 Pd1 130.0(4) .
C12 C11 Pd1 111.5(3) .
C7 C12 C13 120.3(5) .
C7 C12 C11 122.4(5) .
C13 C12 C11 117.3(4) .
N1 C13 C4 122.2(5) .
N1 C13 C12 115.2(4) .
C4 C13 C12 122.6(5) .
N2 C14 C15 121.3(5) .
N2 C14 H14 119.4 .
C15 C14 H14 119.4 .
C16 C15 C14 120.3(5) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C15 C16 C17 120.0(5) .
C15 C16 H16 120.0 .
C17 C16 H16 120.0 .
C16 C17 C27 116.4(5) .
C16 C17 C18 126.6(5) .
C27 C17 C18 117.0(5) .
C19 C18 C17 121.8(5) .
C19 C18 H18 119.1 .
C17 C18 H18 119.1 .
C18 C19 C20 121.4(5) .
C18 C19 H19 119.3 .
C20 C19 H19 119.3 .
C25 C20 C21 117.5(5) .
C25 C20 C19 117.7(5) .
C21 C20 C19 124.8(5) .
C22 C21 C20 120.3(5) .
C22 C21 H21 119.8 .
C20 C21 H21 119.8 .
C21 C22 C23 121.7(5) .
C21 C22 H22 119.2 .
C23 C22 H22 119.2 .
C24 C23 C22 119.6(5) .
C24 C23 H23 120.2 .
C22 C23 H23 120.2 .
C23 C24 C25 118.4(5) .
C23 C24 Pd2 129.9(4) .
C25 C24 Pd2 111.7(3) .
C20 C25 C24 122.5(4) .
C20 C25 C27 120.7(5) .
C24 C25 C27 116.8(4) .
O2 C26 O1 125.8(5) .
O2 C26 C28 118.1(4) .
O1 C26 C28 116.1(4) .
N2 C27 C17 122.7(4) .
N2 C27 C25 115.8(4) .
C17 C27 C25 121.4(4) .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
O3 C29 O4 126.2(5) .
O3 C29 C30' 123.0(10) .
O4 C29 C30' 109.5(10) .
O3 C29 C30 115.0(7) .
O4 C29 C30 118.2(7) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C29 C30 H30F 109.5 .
C29 C30' H30E 109.5 .
C29 C30' H30D 109.5 .
H30E C30' H30D 109.5 .
C29 C30' H30C 109.5 .
H30E C30' H30C 109.5 .
H30D C30' H30C 109.5 .
Cl1 C1S Cl2 110.7(5) .
Cl1 C1S H1SD 109.5 .
Cl2 C1S H1SD 109.5 .
Cl1 C1S H1SC 109.5 .
Cl2 C1S H1SC 109.5 .
H1SD C1S H1SC 108.1 .
Cl1' C1S' Cl2' 109.9(8) .
Cl1' C1S' H1SA 109.7 .
Cl2' C1S' H1SA 109.7 .
Cl1' C1S' H1SB 109.7 .
Cl2' C1S' H1SB 109.7 .
H1SA C1S' H1SB 108.2 .
Cl3 C2S Cl4 106.4(6) .
Cl3 C2S H2SD 110.5 .
Cl4 C2S H2SD 110.5 .
Cl3 C2S H2SC 110.5 .
Cl4 C2S H2SC 110.5 .
H2SD C2S H2SC 108.6 .
Cl3' C2S' Cl4' 98.7(13) .
Cl3' C2S' H2SE 112.0 .
Cl4' C2S' H2SE 112.0 .
Cl3' C2S' H2SB 112.0 .
Cl4' C2S' H2SB 112.0 .
H2SE C2S' H2SB 109.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C11 1.971(5) .
Pd1 N1 2.003(4) .
Pd1 O1 2.020(3) .
Pd1 O3 2.141(3) .
Pd1 Pd2 2.7008(4) .
Pd1 Pd1 2.9296(6) 3_565
Pd2 C24 1.966(5) .
Pd2 N2 2.003(4) .
Pd2 O4 2.017(3) .
Pd2 O2 2.129(3) .
Pd2 Pd2 2.9531(6) 3_465
O1 C26 1.270(6) .
O2 C26 1.237(6) .
O3 C29 1.238(6) .
O4 C29 1.270(6) .
N1 C1 1.325(6) .
N1 C13 1.361(6) .
N2 C14 1.324(6) .
N2 C27 1.352(6) .
C1 C2 1.388(7) .
C1 H1 0.9500 .
C2 C3 1.368(8) .
C2 H2 0.9500 .
C3 C4 1.394(8) .
C3 H3 0.9500 .
C4 C13 1.396(7) .
C4 C5 1.430(7) .
C5 C6 1.360(8) .
C5 H5 0.9500 .
C6 C7 1.422(8) .
C6 H6 0.9500 .
C7 C12 1.396(7) .
C7 C8 1.407(8) .
C8 C9 1.358(8) .
C8 H8 0.9500 .
C9 C10 1.394(7) .
C9 H9 0.9500 .
C10 C11 1.367(7) .
C10 H10 0.9500 .
C11 C12 1.404(7) .
C12 C13 1.402(7) .
C14 C15 1.389(7) .
C14 H14 0.9500 .
C15 C16 1.358(8) .
C15 H15 0.9500 .
C16 C17 1.400(7) .
C16 H16 0.9500 .
C17 C27 1.406(7) .
C17 C18 1.425(7) .
C18 C19 1.350(8) .
C18 H18 0.9500 .
C19 C20 1.440(8) .
C19 H19 0.9500 .
C20 C25 1.388(7) .
C20 C21 1.399(8) .
C21 C22 1.355(8) .
C21 H21 0.9500 .
C22 C23 1.393(7) .
C22 H22 0.9500 .
C23 C24 1.372(7) .
C23 H23 0.9500 .
C24 C25 1.396(7) .
C25 C27 1.407(7) .
C26 C28 1.494(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30' 1.51(3) .
C29 C30 1.523(16) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30F 0.9800 .
C30' H30E 0.9800 .
C30' H30D 0.9800 .
C30' H30C 0.9800 .
C1S Cl1 1.747(9) .
C1S Cl2 1.756(9) .
C1S H1SD 0.9900 .
C1S H1SC 0.9900 .
C1S' Cl1' 1.713(13) .
C1S' Cl2' 1.775(13) .
C1S' H1SA 0.9900 .
C1S' H1SB 0.9900 .
C2S Cl3 1.728(11) .
C2S Cl4 1.829(11) .
C2S H2SD 0.9900 .
C2S H2SC 0.9900 .
C2S' Cl3' 1.74(2) .
C2S' Cl4' 1.78(2) .
C2S' H2SE 0.9900 .
C2S' H2SB 0.9900 .
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
C11 Pd1 Pd2 C24 105.0(2) .
N1 Pd1 Pd2 C24 21.62(19) .
O1 Pd1 Pd2 C24 -162.59(18) .
O3 Pd1 Pd2 C24 -73.49(18) .
C11 Pd1 Pd2 N2 21.63(19) .
N1 Pd1 Pd2 N2 -61.79(16) .
O1 Pd1 Pd2 N2 114.01(15) .
O3 Pd1 Pd2 N2 -156.90(15) .
C11 Pd1 Pd2 O4 -162.15(18) .
N1 Pd1 Pd2 O4 114.43(16) .
O1 Pd1 Pd2 O4 -69.77(15) .
O3 Pd1 Pd2 O4 19.32(15) .
C11 Pd1 Pd2 O2 -73.09(17) .
N1 Pd1 Pd2 O2 -156.52(15) .
O1 Pd1 Pd2 O2 19.28(14) .
O3 Pd1 Pd2 O2 108.37(14) .
C11 Pd1 O1 C26 77.5(4) .
O3 Pd1 O1 C26 -100.2(4) .
Pd2 Pd1 O1 C26 -20.8(4) .
N2 Pd2 O2 C26 -120.6(4) .
O4 Pd2 O2 C26 58.2(4) .
Pd1 Pd2 O2 C26 -27.0(4) .
N1 Pd1 O3 C29 -122.8(4) .
O1 Pd1 O3 C29 56.6(4) .
Pd2 Pd1 O3 C29 -28.1(4) .
C24 Pd2 O4 C29 78.4(4) .
O2 Pd2 O4 C29 -99.3(4) .
Pd1 Pd2 O4 C29 -19.6(4) .
C11 Pd1 N1 C1 179.0(4) .
O3 Pd1 N1 C1 -3.3(4) .
Pd2 Pd1 N1 C1 -83.2(4) .
C11 Pd1 N1 C13 -1.7(3) .
O3 Pd1 N1 C13 176.0(3) .
Pd2 Pd1 N1 C13 96.2(3) .
C24 Pd2 N2 C14 179.1(4) .
O2 Pd2 N2 C14 -3.1(4) .
Pd1 Pd2 N2 C14 -83.2(4) .
C24 Pd2 N2 C27 -3.5(3) .
O2 Pd2 N2 C27 174.2(3) .
Pd1 Pd2 N2 C27 94.2(3) .
C13 N1 C1 C2 0.3(7) .
Pd1 N1 C1 C2 179.6(3) .
N1 C1 C2 C3 -0.8(7) .
C1 C2 C3 C4 0.7(7) .
C2 C3 C4 C13 -0.1(7) .
C2 C3 C4 C5 178.7(5) .
C3 C4 C5 C6 -179.5(5) .
C13 C4 C5 C6 -0.7(7) .
C4 C5 C6 C7 0.0(8) .
C5 C6 C7 C12 0.8(7) .
C5 C6 C7 C8 -179.9(5) .
C12 C7 C8 C9 -0.3(7) .
C6 C7 C8 C9 -179.6(5) .
C7 C8 C9 C10 1.2(7) .
C8 C9 C10 C11 -0.8(7) .
C9 C10 C11 C12 -0.5(7) .
C9 C10 C11 Pd1 -177.0(3) .
N1 Pd1 C11 C10 178.7(5) .
O1 Pd1 C11 C10 -0.8(4) .
Pd2 Pd1 C11 C10 84.0(4) .
Pd1 Pd1 C11 C10 -96.5(4) 3_565
N1 Pd1 C11 C12 2.1(3) .
O1 Pd1 C11 C12 -177.5(3) .
Pd2 Pd1 C11 C12 -92.7(3) .
Pd1 Pd1 C11 C12 86.8(3) 3_565
C8 C7 C12 C13 179.8(4) .
C6 C7 C12 C13 -0.8(7) .
C8 C7 C12 C11 -1.1(7) .
C6 C7 C12 C11 178.3(4) .
C10 C11 C12 C7 1.5(7) .
Pd1 C11 C12 C7 178.6(4) .
C10 C11 C12 C13 -179.3(4) .
Pd1 C11 C12 C13 -2.2(5) .
C1 N1 C13 C4 0.2(6) .
Pd1 N1 C13 C4 -179.2(4) .
C1 N1 C13 C12 -179.7(4) .
Pd1 N1 C13 C12 0.9(5) .
C3 C4 C13 N1 -0.3(7) .
C5 C4 C13 N1 -179.3(4) .
C3 C4 C13 C12 179.6(4) .
C5 C4 C13 C12 0.6(7) .
C7 C12 C13 N1 -179.9(4) .
C11 C12 C13 N1 0.9(6) .
C7 C12 C13 C4 0.1(7) .
C11 C12 C13 C4 -179.0(4) .
C27 N2 C14 C15 -0.9(6) .
Pd2 N2 C14 C15 176.4(3) .
N2 C14 C15 C16 0.3(7) .
C14 C15 C16 C17 0.9(7) .
C15 C16 C17 C27 -1.5(7) .
C15 C16 C17 C18 177.6(5) .
C16 C17 C18 C19 -179.9(5) .
C27 C17 C18 C19 -0.8(7) .
C17 C18 C19 C20 0.3(8) .
C18 C19 C20 C25 0.3(7) .
C18 C19 C20 C21 179.0(5) .
C25 C20 C21 C22 -0.5(7) .
C19 C20 C21 C22 -179.2(5) .
C20 C21 C22 C23 -0.1(8) .
C21 C22 C23 C24 0.2(7) .
C22 C23 C24 C25 0.3(7) .
C22 C23 C24 Pd2 -178.6(4) .
N2 Pd2 C24 C23 -178.3(5) .
O4 Pd2 C24 C23 2.8(4) .
Pd1 Pd2 C24 C23 88.2(4) .
Pd2 Pd2 C24 C23 -91.9(4) 3_465
N2 Pd2 C24 C25 2.8(3) .
O4 Pd2 C24 C25 -176.1(3) .
Pd1 Pd2 C24 C25 -90.8(3) .
Pd2 Pd2 C24 C25 89.2(3) 3_465
C21 C20 C25 C24 1.0(7) .
C19 C20 C25 C24 179.8(4) .
C21 C20 C25 C27 -179.1(4) .
C19 C20 C25 C27 -0.3(7) .
C23 C24 C25 C20 -0.9(7) .
Pd2 C24 C25 C20 178.2(4) .
C23 C24 C25 C27 179.2(4) .
Pd2 C24 C25 C27 -1.7(5) .
Pd2 O2 C26 O1 21.1(7) .
Pd2 O2 C26 C28 -159.2(4) .
Pd1 O1 C26 O2 5.9(7) .
Pd1 O1 C26 C28 -173.7(4) .
C14 N2 C27 C17 0.2(6) .
Pd2 N2 C27 C17 -177.4(3) .
C14 N2 C27 C25 -178.8(4) .
Pd2 N2 C27 C25 3.6(5) .
C16 C17 C27 N2 0.9(7) .
C18 C17 C27 N2 -178.2(4) .
C16 C17 C27 C25 179.9(4) .
C18 C17 C27 C25 0.8(7) .
C20 C25 C27 N2 178.9(4) .
C24 C25 C27 N2 -1.3(6) .
C20 C25 C27 C17 -0.2(7) .
C24 C25 C27 C17 179.7(4) .
Pd1 O3 C29 O4 23.8(7) .
Pd1 O3 C29 C30' -141.8(12) .
Pd1 O3 C29 C30 -165.1(8) .
Pd2 O4 C29 O3 3.1(8) .
Pd2 O4 C29 C30' 170.3(11) .
Pd2 O4 C29 C30 -167.7(9) .
