#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003196.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_7003196
loop_
_publ_author_name
'Ghosh, Sushobhan'
'Chakrabarty, Rajesh'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Coordination driven self-assembly of four new molecular boats using a
 flexible imidazole-containing donor linker
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1850
_journal_page_last               1856
_journal_paper_doi               10.1039/b713783d
_journal_year                    2008
_chemical_formula_moiety         'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_chemical_formula_sum            'C39.25 H62.75 Cl3 N13.25 O17.5 Pd2'
_chemical_formula_weight         1308.59
_chemical_name_common            sg169
_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                 101.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.786(2)
_cell_length_b                   17.297(3)
_cell_length_c                   21.718(3)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.20
_cell_volume                     5434.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2653
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+30.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                6667
_reflns_number_total             9561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713783d.txt
_cod_data_source_block           sg169ltm
_cod_original_cell_volume        5434.6(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C39.25 H62.75 Cl3 N13.25 O17.50 Pd2'
_cod_database_code               7003196
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 1.00311(5) 0.20392(4) 0.31486(4) 0.0464(2) Uani 1 1 d . . .
Pd2 Pd 0.68497(5) -0.05735(4) 0.20249(4) 0.0497(3) Uani 1 1 d . . .
N1 N 1.0870(5) 0.1116(5) 0.3105(4) 0.060(2) Uani 1 1 d . . .
N2 N 1.0040(6) 0.2175(6) 0.2225(5) 0.071(3) Uani 1 1 d . . .
N3 N 1.0024(5) 0.1892(4) 0.4073(4) 0.0487(19) Uani 1 1 d . . .
N4 N 0.9199(5) 0.2963(5) 0.3161(4) 0.057(2) Uani 1 1 d . . .
N5 N 0.7840(7) -0.1246(5) 0.1775(4) 0.065(2) Uani 1 1 d . . .
N6 N 0.6646(7) -0.0164(5) 0.1128(4) 0.064(2) Uani 1 1 d . . .
N7 N 0.7054(5) -0.1021(4) 0.2893(4) 0.0487(19) Uani 1 1 d . . .
N8 N 0.5857(5) 0.0152(5) 0.2202(4) 0.0496(19) Uani 1 1 d . . .
N9 N 0.9417(5) 0.1747(5) 0.4895(4) 0.0487(19) Uani 1 1 d . . .
N10 N 0.7987(6) 0.3709(5) 0.3000(5) 0.059(2) Uani 1 1 d . . .
N11 N 0.7158(5) -0.1111(4) 0.3921(4) 0.0496(19) Uani 1 1 d . . .
N12 N 0.5046(5) 0.1187(4) 0.2228(4) 0.0492(19) Uani 1 1 d . . .
N13 N 0.7843(7) 0.1629(6) 0.1410(5) 0.068(3) Uani 1 1 d . . .
C1 C 1.0850(9) 0.0977(7) 0.2426(7) 0.082(4) Uani 1 1 d . . .
H1A H 1.1404 0.0700 0.2382 0.099 Uiso 1 1 calc R . .
H1B H 1.0321 0.0656 0.2250 0.099 Uiso 1 1 calc R . .
C2 C 1.0792(10) 0.1709(9) 0.2072(8) 0.099(5) Uani 1 1 d . . .
H2A H 1.1372 0.1988 0.2185 0.119 Uiso 1 1 calc R . .
H2B H 1.0673 0.1604 0.1623 0.119 Uiso 1 1 calc R . .
C3 C 0.8027(10) -0.0932(8) 0.1179(6) 0.081(4) Uani 1 1 d . . .
H3A H 0.8324 -0.1323 0.0968 0.097 Uiso 1 1 calc R . .
H3B H 0.8438 -0.0491 0.1266 0.097 Uiso 1 1 calc R . .
C4 C 0.7114(11) -0.0689(8) 0.0758(7) 0.091(4) Uani 1 1 d . . .
H4A H 0.7226 -0.0427 0.0386 0.110 Uiso 1 1 calc R . .
H4B H 0.6732 -0.1140 0.0626 0.110 Uiso 1 1 calc R . .
C5 C 1.0654(6) 0.2133(6) 0.4597(5) 0.054(3) Uani 1 1 d . . .
H5 H 1.1243 0.2322 0.4597 0.065 Uiso 1 1 calc R . .
C6 C 1.0286(6) 0.2055(6) 0.5101(6) 0.059(3) Uani 1 1 d . . .
H6 H 1.0560 0.2183 0.5513 0.071 Uiso 1 1 calc R . .
C7 C 0.9287(6) 0.1671(6) 0.4280(4) 0.048(2) Uani 1 1 d . . .
H7 H 0.8746 0.1486 0.4025 0.057 Uiso 1 1 calc R . .
C8 C 0.8737(6) 0.1595(7) 0.5306(5) 0.058(3) Uani 1 1 d . . .
H8A H 0.8536 0.2084 0.5452 0.070 Uiso 1 1 calc R . .
H8B H 0.9037 0.1302 0.5672 0.070 Uiso 1 1 calc R . .
C9 C 0.7905(6) 0.1153(6) 0.4963(4) 0.044(2) Uani 1 1 d . . .
C10 C 0.7070(6) 0.1560(5) 0.4735(4) 0.047(2) Uani 1 1 d . . .
C11 C 0.6275(6) 0.1142(6) 0.4500(4) 0.050(2) Uani 1 1 d . . .
H11 H 0.5727 0.1409 0.4350 0.060 Uiso 1 1 calc R . .
C12 C 0.6266(7) 0.0346(6) 0.4479(4) 0.049(2) Uani 1 1 d . . .
C13 C 0.7097(7) -0.0047(6) 0.4662(4) 0.047(2) Uani 1 1 d . . .
C14 C 0.7902(6) 0.0353(6) 0.4903(5) 0.049(2) Uani 1 1 d . . .
C15 C 0.7095(9) -0.0903(6) 0.4559(5) 0.064(3) Uani 1 1 d . . .
H15A H 0.7612 -0.1130 0.4851 0.077 Uiso 1 1 calc R . .
H15B H 0.6531 -0.1119 0.4650 0.077 Uiso 1 1 calc R . .
C16 C 0.7068(7) -0.0635(6) 0.3424(5) 0.055(3) Uani 1 1 d . . .
H16 H 0.7020 -0.0100 0.3448 0.066 Uiso 1 1 calc R . .
C17 C 0.7172(6) -0.1787(5) 0.3083(5) 0.052(2) Uani 1 1 d . . .
H17 H 0.7210 -0.2201 0.2816 0.062 Uiso 1 1 calc R . .
C19 C 0.7223(7) -0.1844(6) 0.3692(6) 0.055(3) Uani 1 1 d . . .
H19 H 0.7292 -0.2298 0.3926 0.067 Uiso 1 1 calc R . .
C18 C 0.7040(9) 0.2444(6) 0.4760(5) 0.068(3) Uani 1 1 d . . .
H18A H 0.6476 0.2625 0.4498 0.102 Uiso 1 1 calc R . .
H18B H 0.7558 0.2653 0.4613 0.102 Uiso 1 1 calc R . .
H18C H 0.7066 0.2608 0.5186 0.102 Uiso 1 1 calc R . .
C20 C 0.5376(8) -0.0060(8) 0.4233(6) 0.076(3) Uani 1 1 d . . .
H20A H 0.5418 -0.0337 0.3857 0.114 Uiso 1 1 calc R . .
H20B H 0.4885 0.0313 0.4139 0.114 Uiso 1 1 calc R . .
H20C H 0.5251 -0.0416 0.4544 0.114 Uiso 1 1 calc R . .
C22 C 0.8813(8) -0.0075(7) 0.5106(5) 0.073(3) Uani 1 1 d . . .
H22A H 0.9304 0.0291 0.5230 0.109 Uiso 1 1 calc R . .
H22B H 0.8930 -0.0380 0.4761 0.109 Uiso 1 1 calc R . .
H22C H 0.8778 -0.0408 0.5454 0.109 Uiso 1 1 calc R . .
C21 C 0.9345(9) 0.3542(8) 0.3573(8) 0.111(6) Uani 1 1 d . . .
H21 H 0.9880 0.3609 0.3880 0.134 Uiso 1 1 calc R . .
C23 C 0.8620(10) 0.4013(9) 0.3484(9) 0.118(7) Uani 1 1 d . . .
H23 H 0.8557 0.4461 0.3708 0.142 Uiso 1 1 calc R . .
C24 C 0.8373(7) 0.3083(6) 0.2816(6) 0.060(3) Uani 1 1 d . . .
H24 H 0.8093 0.2767 0.2484 0.072 Uiso 1 1 calc R . .
C25 C 0.7072(7) 0.4035(6) 0.2758(6) 0.072(3) Uani 1 1 d . . .
H25A H 0.7141 0.4544 0.2586 0.086 Uiso 1 1 calc R . .
H25B H 0.6753 0.4095 0.3103 0.086 Uiso 1 1 calc R . .
C26 C 0.6495(6) 0.3542(6) 0.2257(5) 0.052(2) Uani 1 1 d . . .
C27 C 0.5913(7) 0.2966(6) 0.2422(5) 0.053(2) Uani 1 1 d . . .
C28 C 0.5353(7) 0.2541(5) 0.1930(5) 0.051(2) Uani 1 1 d . . .
C29 C 0.5380(7) 0.2673(6) 0.1308(5) 0.062(3) Uani 1 1 d . . .
C30 C 0.5975(8) 0.3235(7) 0.1164(6) 0.067(3) Uani 1 1 d . . .
H30 H 0.6008 0.3313 0.0746 0.081 Uiso 1 1 calc R . .
C31 C 0.6516(8) 0.3677(6) 0.1621(6) 0.064(3) Uani 1 1 d . . .
C32 C 0.7156(10) 0.4292(8) 0.1431(8) 0.100(5) Uani 1 1 d . . .
H32A H 0.7133 0.4260 0.0987 0.149 Uiso 1 1 calc R . .
H32B H 0.7778 0.4204 0.1656 0.149 Uiso 1 1 calc R . .
H32C H 0.6958 0.4796 0.1532 0.149 Uiso 1 1 calc R . .
C33 C 0.4836(9) 0.2223(9) 0.0769(6) 0.085(4) Uani 1 1 d . . .
H33A H 0.4903 0.1680 0.0858 0.128 Uiso 1 1 calc R . .
H33B H 0.5061 0.2337 0.0394 0.128 Uiso 1 1 calc R . .
H33C H 0.4196 0.2364 0.0706 0.128 Uiso 1 1 calc R . .
C34 C 0.5910(8) 0.2786(7) 0.3093(5) 0.069(3) Uani 1 1 d . . .
H34A H 0.6509 0.2892 0.3348 0.104 Uiso 1 1 calc R . .
H34B H 0.5764 0.2250 0.3132 0.104 Uiso 1 1 calc R . .
H34C H 0.5455 0.3099 0.3233 0.104 Uiso 1 1 calc R . .
C35 C 0.4659(7) 0.1978(6) 0.2104(6) 0.059(3) Uani 1 1 d . . .
H35A H 0.4462 0.2166 0.2476 0.071 Uiso 1 1 calc R . .
H35B H 0.4120 0.1956 0.1763 0.071 Uiso 1 1 calc R . .
C36 C 0.4625(7) 0.0616(6) 0.2495(5) 0.057(3) Uani 1 1 d . . .
H36 H 0.4089 0.0660 0.2654 0.069 Uiso 1 1 calc R . .
C37 C 0.5133(7) -0.0018(6) 0.2482(5) 0.060(3) Uani 1 1 d . . .
H37 H 0.5015 -0.0499 0.2639 0.072 Uiso 1 1 calc R . .
C38 C 0.5781(7) 0.0882(5) 0.2049(4) 0.047(2) Uani 1 1 d . . .
H38 H 0.6180 0.1150 0.1846 0.056 Uiso 1 1 calc R . .
C39 C 0.4368(13) -0.0746(11) 0.0521(9) 0.118(6) Uiso 1 1 d . . .
H39A H 0.4603 -0.0967 0.0180 0.177 Uiso 1 1 calc R . .
H39B H 0.3704 -0.0752 0.0419 0.177 Uiso 1 1 calc R . .
H39C H 0.4582 -0.1043 0.0896 0.177 Uiso 1 1 calc R . .
Cl1 Cl 0.2381(3) 0.09414(19) 0.09231(15) 0.0803(10) Uani 1 1 d . . .
O1 O 0.2540(15) 0.0219(8) 0.0747(8) 0.213(9) Uani 1 1 d . . .
O2 O 0.2380(12) 0.1510(6) 0.0510(5) 0.149(6) Uani 1 1 d . . .
O3 O 0.2548(7) 0.1111(9) 0.1549(5) 0.131(5) Uani 1 1 d . . .
O4 O 0.1369(11) 0.0852(15) 0.0793(10) 0.241(10) Uani 1 1 d . . .
Cl2 Cl 0.32899(17) 0.18692(15) 0.37742(13) 0.0555(6) Uani 1 1 d . . .
O5 O 0.3683(13) 0.2388(9) 0.3478(9) 0.199(9) Uani 1 1 d . . .
O6 O 0.3046(11) 0.1310(12) 0.3314(12) 0.244(11) Uani 1 1 d . . .
O7 O 0.3899(8) 0.1545(11) 0.4262(6) 0.178(7) Uani 1 1 d . . .
O8 O 0.2512(7) 0.2168(6) 0.3952(5) 0.104(3) Uani 1 1 d . . .
Cl3 Cl 0.0413(2) 0.4340(2) 0.1821(2) 0.0919(11) Uani 1 1 d . . .
O12 O 0.0615(14) 0.4479(18) 0.2374(6) 0.35(2) Uani 1 1 d . . .
O13 O 0.0541(19) 0.4782(16) 0.1401(9) 0.309(15) Uani 1 1 d . . .
O14 O -0.0557(8) 0.4469(8) 0.1678(7) 0.144(5) Uani 1 1 d . . .
O15 O 0.0632(8) 0.3620(6) 0.1750(11) 0.218(10) Uani 1 1 d . . .
O9 O 0.8196(7) 0.2260(7) 0.1358(5) 0.112(4) Uani 1 1 d . . .
O10 O 0.7139(7) 0.1419(5) 0.1007(4) 0.093(3) Uani 1 1 d . . .
O11 O 0.7974(12) 0.1377(11) 0.1869(8) 0.215(10) Uani 1 1 d . . .
O16 O 0.2003(10) 0.5949(7) 0.1899(6) 0.151(5) Uani 1 1 d . . .
O17 O 0.4646(8) -0.0065(8) 0.0610(7) 0.161(6) Uani 1 1 d . . .
H17A H 0.5195 -0.0044 0.0594 0.242 Uiso 1 1 calc R . .
C1S C 0.9364(10) 0.1552(8) 0.0828(14) 0.103(19) Uiso 0.25 1 d PR . .
N1S N 0.9315(10) 0.0835(8) 0.0537(14) 0.108(16) Uiso 0.25 1 d PR . .
O1S O 0.9221(13) 0.0988(8) 0.0051(14) 0.143(18) Uiso 0.25 1 d PR . .
O2S O 0.9642(9) 0.0239(8) 0.0730(14) 0.123(15) Uiso 0.25 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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
N4 Pd1 N2 92.9(4) . . ?
N4 Pd1 N3 87.6(3) . . ?
N2 Pd1 N3 179.4(4) . . ?
N4 Pd1 N1 178.1(4) . . ?
N2 Pd1 N1 85.2(4) . . ?
N3 Pd1 N1 94.3(3) . . ?
N7 Pd2 N8 92.0(3) . . ?
N7 Pd2 N5 93.1(3) . . ?
N8 Pd2 N5 174.9(3) . . ?
N7 Pd2 N6 177.6(3) . . ?
N8 Pd2 N6 89.8(3) . . ?
N5 Pd2 N6 85.2(4) . . ?
C1 N1 Pd1 106.5(7) . . ?
C2 N2 Pd1 108.8(8) . . ?
C7 N3 C5 105.8(8) . . ?
C7 N3 Pd1 123.2(6) . . ?
C5 N3 Pd1 129.7(7) . . ?
C24 N4 C21 105.5(9) . . ?
C24 N4 Pd1 128.0(7) . . ?
C21 N4 Pd1 126.2(8) . . ?
C3 N5 Pd2 107.4(7) . . ?
C4 N6 Pd2 108.3(8) . . ?
C16 N7 C17 104.1(8) . . ?
C16 N7 Pd2 126.5(6) . . ?
C17 N7 Pd2 129.3(7) . . ?
C38 N8 C37 106.7(8) . . ?
C38 N8 Pd2 125.3(7) . . ?
C37 N8 Pd2 128.0(7) . . ?
C7 N9 C6 107.5(8) . . ?
C7 N9 C8 127.7(7) . . ?
C6 N9 C8 124.7(8) . . ?
C24 N10 C23 106.2(9) . . ?
C24 N10 C25 129.2(10) . . ?
C23 N10 C25 124.6(9) . . ?
C16 N11 C19 106.1(8) . . ?
C16 N11 C15 126.8(8) . . ?
C19 N11 C15 126.7(8) . . ?
C38 N12 C36 108.0(8) . . ?
C38 N12 C35 128.1(8) . . ?
C36 N12 C35 123.6(8) . . ?
O11 N13 O9 116.8(13) . . ?
O11 N13 O10 119.5(11) . . ?
O9 N13 O10 119.8(10) . . ?
C2 C1 N1 111.4(10) . . ?
N2 C2 C1 108.5(10) . . ?
N5 C3 C4 108.8(11) . . ?
N6 C4 C3 107.4(10) . . ?
C6 C5 N3 109.1(9) . . ?
C5 C6 N9 106.6(9) . . ?
N9 C7 N3 111.0(8) . . ?
N9 C8 C9 111.9(8) . . ?
C14 C9 C10 118.4(8) . . ?
C14 C9 C8 122.5(9) . . ?
C10 C9 C8 118.9(9) . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 C18 120.3(9) . . ?
C9 C10 C18 120.9(9) . . ?
C12 C11 C10 122.3(9) . . ?
C11 C12 C13 118.6(9) . . ?
C11 C12 C20 118.9(10) . . ?
C13 C12 C20 122.4(10) . . ?
C14 C13 C12 120.3(9) . . ?
C14 C13 C15 121.7(9) . . ?
C12 C13 C15 117.8(9) . . ?
C13 C14 C9 121.3(9) . . ?
C13 C14 C22 120.5(9) . . ?
C9 C14 C22 118.2(9) . . ?
N11 C15 C13 112.9(8) . . ?
N7 C16 N11 111.8(8) . . ?
C19 C17 N7 110.3(9) . . ?
C17 C19 N11 107.6(9) . . ?
C23 C21 N4 110.5(12) . . ?
C21 C23 N10 106.3(12) . . ?
N4 C24 N10 111.4(10) . . ?
N10 C25 C26 112.8(9) . . ?
C31 C26 C27 120.4(10) . . ?
C31 C26 C25 119.5(10) . . ?
C27 C26 C25 120.2(10) . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 C34 121.5(10) . . ?
C28 C27 C34 120.6(10) . . ?
C29 C28 C27 121.5(10) . . ?
C29 C28 C35 120.5(10) . . ?
C27 C28 C35 117.8(9) . . ?
C28 C29 C30 119.0(11) . . ?
C28 C29 C33 124.2(11) . . ?
C30 C29 C33 116.7(11) . . ?
C31 C30 C29 121.9(11) . . ?
C30 C31 C26 119.3(11) . . ?
C30 C31 C32 119.5(12) . . ?
C26 C31 C32 121.2(12) . . ?
N12 C35 C28 112.4(8) . . ?
C37 C36 N12 106.2(9) . . ?
C36 C37 N8 109.2(9) . . ?
N8 C38 N12 109.9(9) . . ?
O2 Cl1 O1 118.1(8) . . ?
O2 Cl1 O3 119.2(8) . . ?
O1 Cl1 O3 118.6(10) . . ?
O2 Cl1 O4 95.1(12) . . ?
O1 Cl1 O4 94.5(13) . . ?
O3 Cl1 O4 100.5(9) . . ?
O5 Cl2 O7 112.1(11) . . ?
O5 Cl2 O6 101.5(14) . . ?
O7 Cl2 O6 107.9(13) . . ?
O5 Cl2 O8 111.1(7) . . ?
O7 Cl2 O8 112.9(8) . . ?
O6 Cl2 O8 110.7(8) . . ?
O12 Cl3 O13 125(2) . . ?
O12 Cl3 O15 107.0(16) . . ?
O13 Cl3 O15 115.2(18) . . ?
O12 Cl3 O14 102.6(11) . . ?
O13 Cl3 O14 92.4(14) . . ?
O15 Cl3 O14 112.8(8) . . ?
N1S C1S O1S 32.9 . . ?
O1S N1S O2S 121.95(15) . . ?
O1S N1S C1S 102.33(10) . . ?
O2S N1S C1S 129.8 . . ?
N1S O1S C1S 44.81(7) . . ?
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 N4 2.020(8) . ?
Pd1 N2 2.021(10) . ?
Pd1 N3 2.027(8) . ?
Pd1 N1 2.036(8) . ?
Pd2 N7 2.002(8) . ?
Pd2 N8 2.027(8) . ?
Pd2 N5 2.031(9) . ?
Pd2 N6 2.036(8) . ?
N1 C1 1.489(16) . ?
N2 C2 1.467(15) . ?
N3 C7 1.318(11) . ?
N3 C5 1.377(12) . ?
N4 C24 1.310(13) . ?
N4 C21 1.331(15) . ?
N5 C3 1.481(15) . ?
N6 C4 1.477(15) . ?
N7 C16 1.329(12) . ?
N7 C17 1.388(12) . ?
N8 C38 1.305(12) . ?
N8 C37 1.367(12) . ?
N9 C7 1.317(12) . ?
N9 C6 1.377(11) . ?
N9 C8 1.500(12) . ?
N10 C24 1.324(12) . ?
N10 C23 1.360(16) . ?
N10 C25 1.460(13) . ?
N11 C16 1.343(12) . ?
N11 C19 1.372(12) . ?
N11 C15 1.453(13) . ?
N12 C38 1.336(12) . ?
N12 C36 1.358(12) . ?
N12 C35 1.486(12) . ?
N13 O11 1.069(14) . ?
N13 O9 1.225(12) . ?
N13 O10 1.266(12) . ?
C1 C2 1.475(18) . ?
C3 C4 1.525(19) . ?
C5 C6 1.327(15) . ?
C8 C9 1.508(12) . ?
C9 C14 1.390(13) . ?
C9 C10 1.418(13) . ?
C10 C11 1.386(13) . ?
C10 C18 1.531(14) . ?
C11 C12 1.378(14) . ?
C12 C13 1.388(13) . ?
C12 C20 1.490(13) . ?
C13 C14 1.383(13) . ?
C13 C15 1.497(14) . ?
C14 C22 1.520(13) . ?
C17 C19 1.314(14) . ?
C21 C23 1.328(17) . ?
C25 C26 1.502(15) . ?
C26 C31 1.408(15) . ?
C26 C27 1.409(14) . ?
C27 C28 1.416(14) . ?
C27 C34 1.491(15) . ?
C28 C29 1.379(14) . ?
C28 C35 1.516(14) . ?
C29 C30 1.389(17) . ?
C29 C33 1.495(16) . ?
C30 C31 1.372(17) . ?
C31 C32 1.536(16) . ?
C36 C37 1.333(14) . ?
C39 O17 1.250(19) . ?
Cl1 O2 1.331(11) . ?
Cl1 O1 1.341(12) . ?
Cl1 O3 1.362(10) . ?
Cl1 O4 1.472(17) . ?
Cl2 O5 1.307(13) . ?
Cl2 O7 1.362(11) . ?
Cl2 O6 1.384(16) . ?
Cl2 O8 1.386(8) . ?
Cl3 O12 1.200(14) . ?
Cl3 O13 1.234(14) . ?
Cl3 O15 1.305(10) . ?
Cl3 O14 1.421(11) . ?
C1S N1S 1.3880 . ?
C1S O1S 1.924(3) . ?
N1S O1S 1.0686(11) . ?
N1S O2S 1.1792(17) . ?
