#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308312.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_4308312
loop_
_publ_author_name
'Alberto Sánchez-Méndez'
'Ernesto de Jesús'
'Juan C. Flores'
'Pilar Gómez-Sal'
_publ_section_title
;
Crystal Structures of Poly(aryl ether) Dendrons with Palladium Scorpionate
Complexes at Their Focal Point
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4793
_journal_page_last               4795
_journal_paper_doi               10.1021/ic7005748
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C61 H61 Cl2 N4 O6 Pd1'
_chemical_formula_sum            'C61.5 H61.5 Cl2 N4 O6 Pd'
_chemical_formula_weight         1129.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-01-22T13:24:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.930(18)
_cell_angle_beta                 97.935(16)
_cell_angle_gamma                106.14(2)
_cell_formula_units_Z            2
_cell_length_a                   9.730(4)
_cell_length_b                   15.841(4)
_cell_length_c                   19.084(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.344
_cell_measurement_theta_min      3.169
_cell_measurement_wavelength     0.71073
_cell_volume                     2739.9(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43506
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          1.493
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+6.7984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                9241
_reflns_number_total             12278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005748-file005_3.cif
_cod_data_source_block           G2_compound_3
_cod_original_formula_sum        'C61.50 H61.50 Cl2 N4 O6 Pd'
_cod_database_code               4308312
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 0.69717(3) 0.711094(19) 0.013813(17) 0.02469(11) Uani 1 1 d . . .
Cl1 Cl 0.94392(12) 0.74300(8) 0.02415(7) 0.0397(3) Uani 1 1 d . . .
Cl2 Cl 0.66948(12) 0.65772(7) -0.10712(6) 0.0351(2) Uani 1 1 d . . .
N1 N 0.4776(4) 0.6711(2) 0.00952(19) 0.0257(7) Uani 1 1 d . . .
N2 N 0.4273(4) 0.6208(2) 0.05861(19) 0.0269(7) Uani 1 1 d . . .
N3 N 0.7144(4) 0.7528(2) 0.12098(18) 0.0255(7) Uani 1 1 d . . .
N4 N 0.6222(4) 0.6991(2) 0.15584(19) 0.0263(7) Uani 1 1 d . . .
O1 O 0.7352(4) 0.4452(2) 0.32386(19) 0.0423(8) Uani 1 1 d . . .
O2 O 1.0875(3) 0.6760(2) 0.2646(2) 0.0436(8) Uani 1 1 d . . .
O3 O 1.5733(4) 0.9465(3) 0.1836(2) 0.0472(9) Uani 1 1 d . . .
O4 O 1.5243(4) 0.9074(3) 0.42187(19) 0.0522(10) Uani 1 1 d . . .
O5 O 0.1308(4) 0.4724(3) 0.2788(2) 0.0608(12) Uani 1 1 d . . .
O6 O 0.4951(6) 0.6429(3) 0.4722(3) 0.0807(15) Uani 1 1 d . . .
C1 C 0.3624(5) 0.6808(3) -0.0296(2) 0.0311(9) Uani 1 1 d . . .
C2 C 0.2370(5) 0.6380(3) -0.0058(3) 0.0378(11) Uani 1 1 d . . .
H2 H 0.1419 0.635 -0.0246 0.045 Uiso 1 1 calc R . .
C3 C 0.2801(5) 0.6014(3) 0.0504(3) 0.0326(9) Uani 1 1 d . . .
C4 C 0.3746(6) 0.7327(4) -0.0883(3) 0.0439(12) Uani 1 1 d . . .
H4A H 0.475 0.7548 -0.0923 0.066 Uiso 1 1 calc R . .
H4B H 0.3375 0.7824 -0.0773 0.066 Uiso 1 1 calc R . .
H4C H 0.3192 0.6945 -0.1332 0.066 Uiso 1 1 calc R . .
C5 C 0.1934(5) 0.5471(4) 0.0962(3) 0.0476(13) Uani 1 1 d . . .
H5A H 0.2582 0.5321 0.1314 0.071 Uiso 1 1 calc R . .
H5B H 0.1264 0.4931 0.0662 0.071 Uiso 1 1 calc R . .
H5C H 0.1403 0.5815 0.1204 0.071 Uiso 1 1 calc R . .
C6 C 0.7963(5) 0.8248(3) 0.1715(2) 0.0316(9) Uani 1 1 d . . .
C7 C 0.7579(5) 0.8147(3) 0.2382(2) 0.0363(10) Uani 1 1 d . . .
H7 H 0.799 0.8549 0.282 0.044 Uiso 1 1 calc R . .
C8 C 0.6492(5) 0.7353(3) 0.2276(2) 0.0306(9) Uani 1 1 d . . .
C9 C 0.9027(6) 0.9016(3) 0.1536(3) 0.0421(12) Uani 1 1 d . . .
H9A H 0.9046 0.8894 0.103 0.063 Uiso 1 1 calc R . .
H9B H 0.9978 0.9104 0.181 0.063 Uiso 1 1 calc R . .
H9C H 0.8745 0.9548 0.1653 0.063 Uiso 1 1 calc R . .
C10 C 0.5672(6) 0.6902(3) 0.2790(3) 0.0415(11) Uani 1 1 d . . .
H10A H 0.4971 0.6346 0.2533 0.062 Uiso 1 1 calc R . .
H10B H 0.5178 0.7285 0.3015 0.062 Uiso 1 1 calc R . .
H10C H 0.634 0.6785 0.3154 0.062 Uiso 1 1 calc R . .
C11 C 0.5272(4) 0.6107(3) 0.1182(2) 0.0250(8) Uani 1 1 d . . .
H11 H 0.4684 0.5858 0.1522 0.03 Uiso 1 1 calc R . .
C12 C 0.6134(4) 0.5460(3) 0.0969(2) 0.0263(8) Uani 1 1 d . . .
H12A H 0.5469 0.4859 0.078 0.032 Uiso 1 1 calc R . .
H12B H 0.6659 0.5648 0.0595 0.032 Uiso 1 1 calc R . .
C13 C 0.7192(4) 0.5457(3) 0.1622(2) 0.0277(9) Uani 1 1 d . . .
C14 C 0.6735(5) 0.4911(3) 0.2104(2) 0.0302(9) Uani 1 1 d . . .
H14 H 0.5806 0.4498 0.1999 0.036 Uiso 1 1 calc R . .
C15 C 0.7676(5) 0.4986(3) 0.2742(3) 0.0333(10) Uani 1 1 d . . .
C16 C 0.9038(5) 0.5621(3) 0.2925(3) 0.0372(10) Uani 1 1 d . . .
H16 H 0.9641 0.5689 0.3366 0.045 Uiso 1 1 calc R . .
C17 C 0.9492(5) 0.6159(3) 0.2433(3) 0.0332(10) Uani 1 1 d . . .
C18 C 0.8590(5) 0.6075(3) 0.1778(2) 0.0299(9) Uani 1 1 d . . .
H18 H 0.891 0.6426 0.145 0.036 Uiso 1 1 calc R . .
C19 C 0.5862(5) 0.3910(3) 0.3166(3) 0.0410(11) Uani 1 1 d . . .
H19A H 0.5817 0.3477 0.3476 0.049 Uiso 1 1 calc R . .
H19B H 0.5498 0.3582 0.2671 0.049 Uiso 1 1 calc R . .
C20 C 0.4909(5) 0.4483(3) 0.3365(3) 0.0372(10) Uani 1 1 d . . .
C21 C 0.3521(5) 0.4284(3) 0.2953(3) 0.0376(10) Uani 1 1 d . . .
H21 H 0.3174 0.3803 0.256 0.045 Uiso 1 1 calc R . .
C22 C 0.2670(5) 0.4818(3) 0.3142(3) 0.0436(12) Uani 1 1 d . . .
C23 C 0.3189(6) 0.5536(3) 0.3734(3) 0.0477(13) Uani 1 1 d . . .
H23 H 0.2608 0.5893 0.3853 0.057 Uiso 1 1 calc R . .
C24 C 0.4551(6) 0.5714(3) 0.4141(3) 0.0468(12) Uani 1 1 d . . .
C25 C 0.5431(6) 0.5193(3) 0.3963(3) 0.0434(12) Uani 1 1 d . . .
H25 H 0.6357 0.5314 0.4237 0.052 Uiso 1 1 calc R . .
C26 C 1.1229(5) 0.7428(3) 0.2224(3) 0.0420(12) Uani 1 1 d . . .
H26A H 1.0541 0.7768 0.2231 0.05 Uiso 1 1 calc R . .
H26B H 1.1163 0.7144 0.1727 0.05 Uiso 1 1 calc R . .
C27 C 1.2742(5) 0.8046(3) 0.2521(3) 0.0328(10) Uani 1 1 d . . .
C28 C 1.3348(5) 0.8265(3) 0.3249(3) 0.0382(11) Uani 1 1 d . . .
H28 H 1.2843 0.7993 0.3575 0.046 Uiso 1 1 calc R . .
C29 C 1.4722(5) 0.8896(3) 0.3490(3) 0.0369(10) Uani 1 1 d . . .
C30 C 1.5466(5) 0.9294(3) 0.3004(3) 0.0373(10) Uani 1 1 d . . .
H30 H 1.6377 0.972 0.3167 0.045 Uiso 1 1 calc R . .
C31 C 1.4857(5) 0.9062(3) 0.2270(3) 0.0346(10) Uani 1 1 d . . .
C32 C 1.3493(5) 0.8442(3) 0.2023(3) 0.0341(10) Uani 1 1 d . . .
H32 H 1.3081 0.8292 0.1534 0.041 Uiso 1 1 calc R . .
C33 C 0.0696(6) 0.4070(3) 0.2130(3) 0.0458(12) Uani 1 1 d . . .
H33A H 0.1468 0.403 0.1867 0.055 Uiso 1 1 calc R . .
H33B H 0.0007 0.4271 0.1833 0.055 Uiso 1 1 calc R . .
C34 C -0.0063(5) 0.3159(3) 0.2243(3) 0.0393(11) Uani 1 1 d . . .
C35 C -0.0099(7) 0.2402(4) 0.1750(3) 0.0530(14) Uani 1 1 d . . .
H35 H 0.0418 0.2466 0.1377 0.064 Uiso 1 1 calc R . .
C36 C -0.0899(8) 0.1558(4) 0.1813(4) 0.0685(18) Uani 1 1 d . . .
H36 H -0.0945 0.1058 0.1472 0.082 Uiso 1 1 calc R . .
C37 C -0.1615(8) 0.1456(5) 0.2367(5) 0.081(2) Uani 1 1 d . . .
H37 H -0.2128 0.0884 0.2414 0.097 Uiso 1 1 calc R . .
C38 C -0.1589(9) 0.2193(7) 0.2862(5) 0.087(3) Uani 1 1 d . . .
H38 H -0.2098 0.2117 0.3238 0.105 Uiso 1 1 calc R . .
C39 C -0.0808(8) 0.3048(5) 0.2804(4) 0.0651(17) Uani 1 1 d . . .
H39 H -0.0787 0.3544 0.3142 0.078 Uiso 1 1 calc R . .
C40 C 0.6262(8) 0.6661(5) 0.5197(4) 0.0707(19) Uani 1 1 d . . .
H40A H 0.7053 0.6808 0.4935 0.085 Uiso 1 1 calc R . .
H40B H 0.6325 0.6151 0.5409 0.085 Uiso 1 1 calc R . .
C41 C 0.6433(8) 0.7456(4) 0.5797(4) 0.0603(17) Uani 1 1 d . . .
C42 C 0.5476(8) 0.7972(7) 0.5714(4) 0.085(3) Uani 1 1 d . . .
H42 H 0.4727 0.7816 0.5314 0.102 Uiso 1 1 calc R . .
C43 C 0.5694(10) 0.8733(5) 0.6261(5) 0.082(2) Uani 1 1 d . . .
H43 H 0.5098 0.9097 0.6213 0.098 Uiso 1 1 calc R . .
C44 C 0.6718(12) 0.8932(6) 0.6829(5) 0.088(2) Uani 1 1 d . . .
H44 H 0.6829 0.9429 0.7188 0.106 Uiso 1 1 calc R . .
C45 C 0.7566(12) 0.8459(7) 0.6901(5) 0.100(3) Uani 1 1 d . . .
H45 H 0.8295 0.8629 0.7312 0.12 Uiso 1 1 calc R . .
C46 C 0.7465(9) 0.7731(6) 0.6418(5) 0.079(2) Uani 1 1 d . . .
H46 H 0.8107 0.7404 0.6505 0.094 Uiso 1 1 calc R . .
C47 C 1.6633(6) 0.9724(4) 0.4503(3) 0.0567(15) Uani 1 1 d . . .
H47A H 1.6753 0.9874 0.5024 0.068 Uiso 1 1 calc R . .
H47B H 1.6658 1.0266 0.4321 0.068 Uiso 1 1 calc R . .
C48 C 1.7887(5) 0.9418(4) 0.4315(3) 0.0426(12) Uani 1 1 d . . .
C49 C 1.7916(7) 0.8574(4) 0.4371(3) 0.0540(14) Uani 1 1 d . . .
H49 H 1.7139 0.8184 0.4507 0.065 Uiso 1 1 calc R . .
C50 C 1.9087(10) 0.8298(6) 0.4229(4) 0.079(2) Uani 1 1 d . . .
H50 H 1.9103 0.7723 0.4269 0.094 Uiso 1 1 calc R . .
C51 C 2.0238(9) 0.8876(8) 0.4025(4) 0.082(3) Uani 1 1 d . . .
H51 H 2.103 0.8687 0.3931 0.098 Uiso 1 1 calc R . .
C52 C 2.0231(7) 0.9716(7) 0.3960(3) 0.077(2) Uani 1 1 d . . .
H52 H 2.1006 1.0099 0.3817 0.092 Uiso 1 1 calc R . .
C53 C 1.9052(6) 0.9997(4) 0.4111(3) 0.0544(15) Uani 1 1 d . . .
H53 H 1.9042 1.0575 0.4075 0.065 Uiso 1 1 calc R . .
C54 C 1.5159(6) 0.9312(4) 0.1083(3) 0.0478(13) Uani 1 1 d . . .
H54A H 1.4713 0.8672 0.0899 0.057 Uiso 1 1 calc R . .
H54B H 1.5949 0.9518 0.0831 0.057 Uiso 1 1 calc R . .
C55 C 1.4036(5) 0.9791(4) 0.0931(3) 0.0409(11) Uani 1 1 d . . .
C56 C 1.2892(7) 0.9436(5) 0.0353(3) 0.0601(16) Uani 1 1 d . . .
H56 H 1.276 0.8878 0.0066 0.072 Uiso 1 1 calc R . .
C57 C 1.1936(7) 0.9920(7) 0.0203(4) 0.075(2) Uani 1 1 d . . .
H57 H 1.1172 0.9686 -0.0192 0.09 Uiso 1 1 calc R . .
C58 C 1.2092(7) 1.0722(5) 0.0618(4) 0.0654(18) Uani 1 1 d . . .
H58 H 1.145 1.1041 0.0504 0.079 Uiso 1 1 calc R . .
C59 C 1.3198(8) 1.1069(4) 0.1208(5) 0.0711(19) Uani 1 1 d . . .
H59 H 1.329 1.1612 0.1506 0.085 Uiso 1 1 calc R . .
C60 C 1.4168(7) 1.0607(4) 0.1356(4) 0.0563(15) Uani 1 1 d . . .
H60 H 1.4931 1.0849 0.1752 0.068 Uiso 1 1 calc R . .
C91 C 1.1509 0.7291 0.5036 0.070(4) Uiso 0.5 1 d P . .
H91A H 1.1087 0.7772 0.5099 0.106 Uiso 0.5 1 calc PR . .
H91B H 1.1793 0.7234 0.4573 0.106 Uiso 0.5 1 calc PR . .
H91C H 1.235 0.7419 0.541 0.106 Uiso 0.5 1 calc PR . .
C92 C 1.017(2) 0.6241(13) 0.5084(11) 0.097(5) Uiso 0.5 1 d P . .
H92A H 0.985 0.6375 0.5537 0.117 Uiso 0.5 1 calc PR . .
H92B H 0.9345 0.6174 0.4707 0.117 Uiso 0.5 1 calc PR . .
C93 C 1.027(3) 0.5376(14) 0.5046(15) 0.130(8) Uiso 0.5 1 d P . .
H93A H 1.0928 0.5382 0.4705 0.155 Uiso 0.5 1 calc PR . .
H93B H 1.0899 0.5464 0.5511 0.155 Uiso 0.5 1 calc 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 0 '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'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 1 0.29
0 -1 3 0.203
0 1 -3 0.265
6 -2 1 0.309
0 -4 1 0.246
0 0 1 0.105
0 0 -1 0.127
-3 2 -7 0.36
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
N3 Pd1 N1 85.92(14) . . ?
N3 Pd1 Cl2 177.24(10) . . ?
N1 Pd1 Cl2 92.10(10) . . ?
N3 Pd1 Cl1 92.34(10) . . ?
N1 Pd1 Cl1 173.84(10) . . ?
Cl2 Pd1 Cl1 89.43(5) . . ?
C1 N1 N2 106.6(3) . . ?
C1 N1 Pd1 136.5(3) . . ?
N2 N1 Pd1 116.9(2) . . ?
C3 N2 N1 110.1(3) . . ?
C3 N2 C11 127.7(4) . . ?
N1 N2 C11 120.9(3) . . ?
C6 N3 N4 106.2(3) . . ?
C6 N3 Pd1 136.0(3) . . ?
N4 N3 Pd1 117.8(2) . . ?
C8 N4 N3 110.7(3) . . ?
C8 N4 C11 128.1(4) . . ?
N3 N4 C11 120.7(3) . . ?
C15 O1 C19 117.9(4) . . ?
C17 O2 C26 115.4(3) . . ?
C31 O3 C54 118.5(4) . . ?
C29 O4 C47 118.6(4) . . ?
C22 O5 C33 119.7(4) . . ?
C40 O6 C24 122.0(6) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 C4 122.1(4) . . ?
C2 C1 C4 128.2(4) . . ?
C3 C2 C1 107.1(4) . . ?
N2 C3 C2 106.4(4) . . ?
N2 C3 C5 122.6(4) . . ?
C2 C3 C5 131.0(4) . . ?
N3 C6 C7 109.0(4) . . ?
N3 C6 C9 122.3(4) . . ?
C7 C6 C9 128.7(4) . . ?
C8 C7 C6 107.7(4) . . ?
N4 C8 C7 106.4(4) . . ?
N4 C8 C10 122.3(4) . . ?
C7 C8 C10 131.3(4) . . ?
N4 C11 N2 108.9(3) . . ?
N4 C11 C12 112.2(3) . . ?
N2 C11 C12 114.5(3) . . ?
C13 C12 C11 109.4(3) . . ?
C14 C13 C18 120.4(4) . . ?
C14 C13 C12 120.2(4) . . ?
C18 C13 C12 119.1(4) . . ?
C15 C14 C13 119.5(4) . . ?
O1 C15 C14 123.9(4) . . ?
O1 C15 C16 114.8(4) . . ?
C14 C15 C16 121.3(4) . . ?
C15 C16 C17 118.7(4) . . ?
O2 C17 C16 115.3(4) . . ?
O2 C17 C18 123.6(4) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C13 118.9(4) . . ?
O1 C19 C20 111.2(4) . . ?
C21 C20 C25 121.4(4) . . ?
C21 C20 C19 119.2(5) . . ?
C25 C20 C19 119.4(5) . . ?
C22 C21 C20 118.2(5) . . ?
O5 C22 C21 125.5(5) . . ?
O5 C22 C23 113.7(5) . . ?
C21 C22 C23 120.8(5) . . ?
C24 C23 C22 120.2(5) . . ?
C23 C24 O6 115.6(5) . . ?
C23 C24 C25 120.3(5) . . ?
O6 C24 C25 124.0(5) . . ?
C24 C25 C20 119.0(5) . . ?
O2 C26 C27 109.9(4) . . ?
C28 C27 C32 120.9(4) . . ?
C28 C27 C26 122.9(4) . . ?
C32 C27 C26 116.1(4) . . ?
C27 C28 C29 119.5(4) . . ?
O4 C29 C30 124.2(4) . . ?
O4 C29 C28 115.8(4) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 120.2(4) . . ?
O3 C31 C32 124.6(4) . . ?
O3 C31 C30 114.9(4) . . ?
C32 C31 C30 120.5(4) . . ?
C31 C32 C27 118.9(4) . . ?
O5 C33 C34 113.6(5) . . ?
C39 C34 C35 118.9(5) . . ?
C39 C34 C33 121.3(5) . . ?
C35 C34 C33 119.7(5) . . ?
C36 C35 C34 120.4(6) . . ?
C37 C36 C35 120.3(7) . . ?
C36 C37 C38 120.4(6) . . ?
C39 C38 C37 120.3(7) . . ?
C38 C39 C34 119.7(7) . . ?
O6 C40 C41 112.0(6) . . ?
C46 C41 C42 116.1(6) . . ?
C46 C41 C40 125.5(7) . . ?
C42 C41 C40 118.4(7) . . ?
C41 C42 C43 117.7(6) . . ?
C44 C43 C42 120.9(8) . . ?
C45 C44 C43 121.0(9) . . ?
C44 C45 C46 123.2(9) . . ?
C45 C46 C41 121.2(8) . . ?
O4 C47 C48 113.8(5) . . ?
C49 C48 C53 119.5(6) . . ?
C49 C48 C47 119.8(5) . . ?
C53 C48 C47 120.7(6) . . ?
C48 C49 C50 120.4(7) . . ?
C49 C50 C51 119.8(8) . . ?
C52 C51 C50 120.9(7) . . ?
C51 C52 C53 119.2(7) . . ?
C52 C53 C48 120.2(7) . . ?
O3 C54 C55 112.0(5) . . ?
C60 C55 C56 118.7(5) . . ?
C60 C55 C54 120.5(5) . . ?
C56 C55 C54 120.8(5) . . ?
C55 C56 C57 119.2(7) . . ?
C58 C57 C56 121.4(6) . . ?
C57 C58 C59 119.9(6) . . ?
C58 C59 C60 119.4(7) . . ?
C59 C60 C55 121.3(6) . . ?
C93 C92 C91 131.1(17) . . ?
C93 C93 C92 150(4) 2_766 . ?
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 N3 2.018(3) . ?
Pd1 N1 2.038(3) . ?
Pd1 Cl2 2.2826(12) . ?
Pd1 Cl1 2.2852(15) . ?
N1 C1 1.319(5) . ?
N1 N2 1.376(5) . ?
N2 C3 1.360(5) . ?
N2 C11 1.451(5) . ?
N3 C6 1.345(5) . ?
N3 N4 1.374(5) . ?
N4 C8 1.359(5) . ?
N4 C11 1.454(5) . ?
O1 C15 1.377(5) . ?
O1 C19 1.440(6) . ?
O2 C17 1.378(5) . ?
O2 C26 1.423(6) . ?
O3 C31 1.370(6) . ?
O3 C54 1.424(6) . ?
O4 C29 1.369(6) . ?
O4 C47 1.426(7) . ?
O5 C22 1.359(6) . ?
O5 C33 1.432(6) . ?
O6 C40 1.378(9) . ?
O6 C24 1.382(7) . ?
C1 C2 1.394(7) . ?
C1 C4 1.488(7) . ?
C2 C3 1.367(7) . ?
C3 C5 1.499(7) . ?
C6 C7 1.395(7) . ?
C6 C9 1.481(6) . ?
C7 C8 1.366(6) . ?
C8 C10 1.492(7) . ?
C11 C12 1.537(5) . ?
C12 C13 1.504(6) . ?
C13 C14 1.392(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.383(6) . ?
C16 C17 1.398(7) . ?
C17 C18 1.390(6) . ?
C19 C20 1.512(7) . ?
C20 C21 1.391(7) . ?
C20 C25 1.395(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.371(8) . ?
C24 C25 1.385(8) . ?
C26 C27 1.497(6) . ?
C27 C28 1.381(7) . ?
C27 C32 1.398(7) . ?
C28 C29 1.394(7) . ?
C29 C30 1.377(7) . ?
C30 C31 1.392(7) . ?
C31 C32 1.381(6) . ?
C33 C34 1.492(7) . ?
C34 C39 1.381(8) . ?
C34 C35 1.393(7) . ?
C35 C36 1.379(8) . ?
C36 C37 1.351(11) . ?
C37 C38 1.375(12) . ?
C38 C39 1.386(11) . ?
C40 C41 1.519(9) . ?
C41 C46 1.368(11) . ?
C41 C42 1.408(11) . ?
C42 C43 1.411(12) . ?
C43 C44 1.299(12) . ?
C44 C45 1.267(13) . ?
C45 C46 1.330(13) . ?
C47 C48 1.500(8) . ?
C48 C49 1.366(8) . ?
C48 C53 1.389(8) . ?
C49 C50 1.374(10) . ?
C50 C51 1.380(12) . ?
C51 C52 1.357(12) . ?
C52 C53 1.391(10) . ?
C54 C55 1.516(7) . ?
C55 C60 1.377(8) . ?
C55 C56 1.376(8) . ?
C56 C57 1.388(10) . ?
C57 C58 1.346(11) . ?
C58 C59 1.368(10) . ?
C59 C60 1.372(9) . ?
C91 C92 1.830(19) . ?
C92 C93 1.39(3) . ?
C93 C93 1.14(4) 2_766 ?
