#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309718.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_4309718
loop_
_publ_author_name
'José Ruiz'
'Natalia Cutillas'
'Consuelo Vicente'
'María Dolores Villa'
'Gregorio López'
'Julia Lorenzo'
'Francesc X. Avilés'
'Virtudes Moreno'
'Delia Bautista'
_publ_section_title
;
New Palladium(II) and Platinum(II) Complexes with the Model Nucleobase
1-Methylcytosine: Antitumor Activity and Interactions with DNA
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7365
_journal_page_last               7376
_journal_paper_doi               10.1021/ic0502372
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C22 H23 Cl F5 N7 O5 Pd'
_chemical_formula_weight         702.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.724(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1602(17)
_cell_length_b                   22.5242(17)
_cell_length_c                   16.9832(13)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      4.905
_cell_volume                     5424.0(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω-scan
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    'NH2 free, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0333
_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)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6998
_reflns_number_total             9514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502372si20050728_061055_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        5424.0(8)
_cod_database_code               4309718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.700559(19) 0.081808(12) 0.231676(16) 0.01748(7) Uani 1 1 d . . .
Pd2 Pd 0.746104(19) 0.111740(12) 0.728132(17) 0.01775(7) Uani 1 1 d . . .
O1 O 0.52411(18) 0.05086(11) 0.08907(15) 0.0264(6) Uani 1 1 d . . .
O2 O 0.91919(19) 0.10560(13) 0.87854(17) 0.0364(7) Uani 1 1 d . . .
N1 N 0.7683(2) 0.04201(13) 0.34431(18) 0.0209(7) Uani 1 1 d D . .
N2 N 0.7875(2) -0.01753(13) 0.34323(18) 0.0219(7) Uani 1 1 d D . .
N3 N 0.7755(2) 0.02453(14) 0.17749(18) 0.0235(7) Uani 1 1 d D . .
N4 N 0.7804(2) -0.03346(14) 0.20312(19) 0.0239(7) Uani 1 1 d D . .
N5 N 0.6340(2) 0.12462(12) 0.12026(18) 0.0186(7) Uani 1 1 d D . .
N6 N 0.7412(2) 0.20168(15) 0.1507(2) 0.0290(8) Uani 1 1 d D . .
H06A H 0.778(2) 0.1850(16) 0.1991(19) 0.023(10) Uiso 1 1 d D . .
H06B H 0.756(3) 0.2380(14) 0.138(3) 0.041(13) Uiso 1 1 d D . .
N7 N 0.5070(2) 0.12204(13) -0.00964(18) 0.0196(7) Uani 1 1 d D . .
N8 N 0.7106(2) 0.05860(13) 0.62623(18) 0.0206(7) Uani 1 1 d D . .
N9 N 0.7559(2) 0.00506(13) 0.63520(18) 0.0218(7) Uani 1 1 d D . .
N10 N 0.7740(2) -0.01340(13) 0.77776(18) 0.0229(7) Uani 1 1 d D . .
N11 N 0.7275(2) 0.03575(13) 0.79115(18) 0.0206(7) Uani 1 1 d D . .
N12 N 0.7859(2) 0.16208(13) 0.83443(17) 0.0201(7) Uani 1 1 d D . .
N13 N 0.6516(3) 0.21921(16) 0.7942(2) 0.0330(9) Uani 1 1 d D . .
H01A H 0.629(3) 0.1983(17) 0.746(2) 0.039(13) Uiso 1 1 d D . .
H01B H 0.616(3) 0.2463(17) 0.807(3) 0.044(13) Uiso 1 1 d D . .
N14 N 0.9078(2) 0.17924(15) 0.96534(19) 0.0276(8) Uani 1 1 d . . .
F2 F 0.66450(16) 0.22020(10) 0.28295(15) 0.0373(6) Uani 1 1 d . . .
F3 F 0.52409(17) 0.26172(10) 0.32984(15) 0.0394(6) Uani 1 1 d . . .
F4 F 0.39616(16) 0.18647(11) 0.35208(16) 0.0425(6) Uani 1 1 d . . .
F5 F 0.41137(15) 0.06786(10) 0.33155(14) 0.0349(6) Uani 1 1 d . . .
F6 F 0.54686(15) 0.02510(9) 0.28053(13) 0.0279(5) Uani 1 1 d . . .
F32 F 0.93550(15) 0.12939(10) 0.70838(15) 0.0381(6) Uani 1 1 d . . .
F33 F 1.00609(16) 0.21074(12) 0.63262(17) 0.0491(7) Uani 1 1 d . . .
F34 F 0.8924(2) 0.29817(12) 0.5392(2) 0.0632(9) Uani 1 1 d . . .
F35 F 0.71000(19) 0.30362(12) 0.52488(17) 0.0532(8) Uani 1 1 d . . .
F36 F 0.64121(15) 0.22891(10) 0.61229(14) 0.0341(6) Uani 1 1 d . . .
C1 C 0.6105(2) 0.12077(16) 0.2765(2) 0.0197(8) Uani 1 1 d D . .
C2 C 0.6005(2) 0.18072(16) 0.2912(2) 0.0216(8) Uani 1 1 d D . .
C3 C 0.5298(3) 0.20311(17) 0.3148(2) 0.0263(9) Uani 1 1 d D . .
C4 C 0.4644(3) 0.16529(18) 0.3264(2) 0.0262(9) Uani 1 1 d D . .
C5 C 0.4717(3) 0.10534(18) 0.3144(2) 0.0244(8) Uani 1 1 d D . .
C6 C 0.5433(3) 0.08479(16) 0.2903(2) 0.0219(8) Uani 1 1 d D . .
C7 C 0.8198(2) 0.06123(18) 0.4210(2) 0.0246(9) Uani 1 1 d D . .
C8 C 0.8717(3) 0.01349(19) 0.4683(2) 0.0284(9) Uani 1 1 d D . .
H8 H 0.9132 0.0150 0.5253 0.034 Uiso 1 1 calc R . .
C9 C 0.8516(2) -0.03549(18) 0.4177(2) 0.0242(9) Uani 1 1 d D . .
C10 C 0.7407(3) -0.04954(16) 0.2661(2) 0.0237(8) Uani 1 1 d . . .
H10A H 0.6725 -0.0401 0.2451 0.028 Uiso 1 1 calc R . .
H10B H 0.7480 -0.0928 0.2770 0.028 Uiso 1 1 calc R . .
C11 C 0.8257(3) -0.06829(18) 0.1643(2) 0.0313(10) Uani 1 1 d D . .
C12 C 0.8504(3) -0.0316(2) 0.1119(3) 0.0392(11) Uani 1 1 d D . .
H12 H 0.8831 -0.0426 0.0757 0.047 Uiso 1 1 calc R . .
C13 C 0.8186(3) 0.02580(19) 0.1213(2) 0.0307(10) Uani 1 1 d D . .
C14 C 0.8178(3) 0.12407(18) 0.4471(2) 0.0339(10) Uani 1 1 d . . .
H14A H 0.7952 0.1494 0.3970 0.041 Uiso 1 1 calc R . .
H14B H 0.8814 0.1364 0.4826 0.041 Uiso 1 1 calc R . .
H14C H 0.7753 0.1278 0.4789 0.041 Uiso 1 1 calc R . .
C15 C 0.8887(3) -0.09729(18) 0.4312(3) 0.0345(10) Uani 1 1 d . . .
H15A H 0.9240 -0.1052 0.3938 0.041 Uiso 1 1 calc R . .
H15B H 0.8360 -0.1253 0.4188 0.041 Uiso 1 1 calc R . .
H15C H 0.9306 -0.1021 0.4899 0.041 Uiso 1 1 calc R . .
C16 C 0.8297(3) 0.0813(2) 0.0786(3) 0.0437(11) Uani 1 1 d . . .
H16A H 0.7678 0.0995 0.0508 0.052 Uiso 1 1 calc R . .
H16B H 0.8583 0.0720 0.0365 0.052 Uiso 1 1 calc R . .
H16C H 0.8705 0.1089 0.1202 0.052 Uiso 1 1 calc R . .
C17 C 0.8398(3) -0.13339(19) 0.1790(3) 0.0429(12) Uani 1 1 d . . .
H17A H 0.7784 -0.1534 0.1601 0.051 Uiso 1 1 calc R . .
H17B H 0.8724 -0.1408 0.2392 0.051 Uiso 1 1 calc R . .
H17C H 0.8779 -0.1488 0.1475 0.051 Uiso 1 1 calc R . .
C18 C 0.6628(2) 0.17695(17) 0.0993(2) 0.0213(8) Uani 1 1 d D . .
C19 C 0.6099(3) 0.20431(17) 0.0208(2) 0.0252(9) Uani 1 1 d D . .
H19 H 0.6278 0.2419 0.0059 0.030 Uiso 1 1 calc R . .
C20 C 0.5345(3) 0.17556(17) -0.0310(2) 0.0236(8) Uani 1 1 d D . .
H20 H 0.4993 0.1928 -0.0838 0.028 Uiso 1 1 calc R . .
C22 C 0.5536(2) 0.09665(16) 0.0684(2) 0.0190(8) Uani 1 1 d D . .
C23 C 0.4219(3) 0.09218(17) -0.0653(2) 0.0280(9) Uani 1 1 d . . .
H23A H 0.3736 0.0924 -0.0393 0.034 Uiso 1 1 calc R . .
H23B H 0.4371 0.0511 -0.0745 0.034 Uiso 1 1 calc R . .
H23C H 0.3980 0.1130 -0.1194 0.034 Uiso 1 1 calc R . .
C31 C 0.7858(3) 0.17593(16) 0.6659(2) 0.0210(8) Uani 1 1 d D . .
C32 C 0.8776(3) 0.17382(17) 0.6675(2) 0.0236(8) Uani 1 1 d D . .
C33 C 0.9149(3) 0.21450(18) 0.6272(3) 0.0315(10) Uani 1 1 d D . .
C34 C 0.8584(3) 0.25819(19) 0.5800(3) 0.0363(10) Uani 1 1 d D . .
C35 C 0.7662(3) 0.26168(18) 0.5743(3) 0.0345(10) Uani 1 1 d D . .
C36 C 0.7325(3) 0.22133(17) 0.6184(2) 0.0251(9) Uani 1 1 d D . .
C37 C 0.6399(3) 0.05700(17) 0.5519(2) 0.0247(9) Uani 1 1 d D . .
C38 C 0.6414(3) 0.00264(17) 0.5132(2) 0.0263(9) Uani 1 1 d D . .
H38 H 0.6002 -0.0094 0.4590 0.032 Uiso 1 1 calc R . .
C39 C 0.7134(3) -0.03018(17) 0.5678(2) 0.0246(9) Uani 1 1 d D . .
C40 C 0.8224(3) -0.00873(17) 0.7183(2) 0.0244(9) Uani 1 1 d . . .
H40A H 0.8546 -0.0467 0.7165 0.029 Uiso 1 1 calc R . .
H40B H 0.8709 0.0228 0.7366 0.029 Uiso 1 1 calc R . .
C41 C 0.7577(3) -0.06140(18) 0.8191(2) 0.0336(10) Uani 1 1 d D . .
C42 C 0.7008(3) -0.04227(19) 0.8608(2) 0.0372(11) Uani 1 1 d D . .
H42 H 0.6777 -0.0655 0.8960 0.045 Uiso 1 1 calc R . .
C43 C 0.6828(3) 0.01782(18) 0.8418(2) 0.0271(9) Uani 1 1 d D . .
C44 C 0.5735(3) 0.10800(18) 0.5229(2) 0.0342(10) Uani 1 1 d . . .
H44A H 0.5679 0.1284 0.5719 0.041 Uiso 1 1 calc R . .
H44B H 0.5115 0.0933 0.4870 0.041 Uiso 1 1 calc R . .
H44C H 0.5976 0.1357 0.4909 0.041 Uiso 1 1 calc R . .
C45 C 0.7428(3) -0.09226(17) 0.5620(3) 0.0317(10) Uani 1 1 d . . .
H45A H 0.8116 -0.0939 0.5782 0.038 Uiso 1 1 calc R . .
H45B H 0.7132 -0.1065 0.5040 0.038 Uiso 1 1 calc R . .
H45C H 0.7232 -0.1174 0.5999 0.038 Uiso 1 1 calc R . .
C46 C 0.7952(4) -0.1216(2) 0.8099(3) 0.0492(13) Uani 1 1 d . . .
H46A H 0.7599 -0.1375 0.7538 0.059 Uiso 1 1 calc R . .
H46B H 0.7882 -0.1484 0.8528 0.059 Uiso 1 1 calc R . .
H46C H 0.8621 -0.1184 0.8171 0.059 Uiso 1 1 calc R . .
C47 C 0.6204(3) 0.0589(2) 0.8674(3) 0.0385(11) Uani 1 1 d . . .
H47A H 0.6562 0.0942 0.8941 0.046 Uiso 1 1 calc R . .
H47B H 0.5972 0.0386 0.9073 0.046 Uiso 1 1 calc R . .
H47C H 0.5669 0.0707 0.8175 0.046 Uiso 1 1 calc R . .
C48 C 0.8739(3) 0.14624(17) 0.8912(2) 0.0253(9) Uani 1 1 d D . .
C50 C 0.8577(3) 0.22474(18) 0.9807(2) 0.0300(10) Uani 1 1 d D . .
H50 H 0.8839 0.2468 1.0314 0.036 Uiso 1 1 calc R . .
C51 C 0.7721(3) 0.23954(17) 0.9264(2) 0.0275(9) Uani 1 1 d D . .
H51 H 0.7370 0.2710 0.9383 0.033 Uiso 1 1 calc R . .
C52 C 0.7357(3) 0.20643(16) 0.8503(2) 0.0233(8) Uani 1 1 d D . .
C53 C 1.0011(3) 0.1639(2) 1.0248(2) 0.0427(12) Uani 1 1 d . . .
H53A H 1.0490 0.1745 1.0008 0.051 Uiso 1 1 calc R . .
H53B H 1.0040 0.1212 1.0362 0.051 Uiso 1 1 calc R . .
H53C H 1.0130 0.1858 1.0775 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.90206(7) 0.33901(4) 0.17169(6) 0.0263(2) Uani 1 1 d . . .
O3 O 0.9050(2) 0.40123(13) 0.1566(2) 0.0530(9) Uani 1 1 d . . .
O4 O 0.9756(2) 0.30976(15) 0.15282(19) 0.0484(9) Uani 1 1 d . . .
O5 O 0.81281(18) 0.31607(13) 0.11561(18) 0.0361(7) Uani 1 1 d . . .
O6 O 0.9102(3) 0.32876(16) 0.25652(18) 0.0581(10) Uani 1 1 d . . .
Cl2 Cl -0.00514(7) 0.15034(5) 0.31128(6) 0.0346(2) Uani 1 1 d . . .
O7 O 0.0215(7) 0.1471(6) 0.2402(5) 0.067(3) Uiso 0.517(18) 1 d P A 1
O8 O 0.0629(6) 0.1890(4) 0.3673(5) 0.029(2) Uiso 0.517(18) 1 d P A 1
O9 O -0.0984(5) 0.1689(4) 0.3109(6) 0.042(2) Uiso 0.517(18) 1 d P A 1
O10 O 0.0100(5) 0.0894(3) 0.3511(6) 0.045(2) Uiso 0.517(18) 1 d P A 1
O7' O -0.0048(6) 0.1737(5) 0.2290(5) 0.049(3) Uiso 0.483(18) 1 d P A 2
O8' O 0.0512(7) 0.1876(4) 0.3819(7) 0.044(3) Uiso 0.483(18) 1 d P A 2
O9' O -0.1010(6) 0.1558(4) 0.2910(6) 0.042(3) Uiso 0.483(18) 1 d P A 2
O10' O 0.0203(6) 0.0912(3) 0.3202(7) 0.049(3) Uiso 0.483(18) 1 d P A 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'
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
C1 Pd1 N1 91.21(13) . . ?
C1 Pd1 N5 88.01(12) . . ?
N1 Pd1 N5 178.02(12) . . ?
C1 Pd1 N3 167.48(13) . . ?
N1 Pd1 N3 88.31(11) . . ?
N5 Pd1 N3 92.86(11) . . ?
C31 Pd2 N8 90.83(13) . . ?
C31 Pd2 N12 90.90(12) . . ?
N8 Pd2 N12 177.17(12) . . ?
C31 Pd2 N11 168.72(13) . . ?
N8 Pd2 N11 84.83(12) . . ?
N12 Pd2 N11 93.06(11) . . ?
C7 N1 N2 106.1(3) . . ?
C7 N1 Pd1 134.7(3) . . ?
N2 N1 Pd1 117.2(2) . . ?
C9 N2 N1 111.4(3) . . ?
C9 N2 C10 131.1(3) . . ?
N1 N2 C10 117.5(3) . . ?
C13 N3 N4 105.2(3) . . ?
C13 N3 Pd1 140.1(3) . . ?
N4 N3 Pd1 114.7(2) . . ?
C11 N4 N3 112.1(3) . . ?
C11 N4 C10 129.0(3) . . ?
N3 N4 C10 118.9(3) . . ?
C18 N5 C22 121.8(3) . . ?
C18 N5 Pd1 123.8(2) . . ?
C22 N5 Pd1 114.3(2) . . ?
C20 N7 C22 121.2(3) . . ?
C20 N7 C23 121.1(3) . . ?
C22 N7 C23 117.6(3) . . ?
C37 N8 N9 106.5(3) . . ?
C37 N8 Pd2 135.1(3) . . ?
N9 N8 Pd2 117.2(2) . . ?
C39 N9 N8 110.6(3) . . ?
C39 N9 C40 131.1(3) . . ?
N8 N9 C40 116.5(3) . . ?
C41 N10 N11 110.9(3) . . ?
C41 N10 C40 130.5(3) . . ?
N11 N10 C40 118.3(3) . . ?
C43 N11 N10 105.7(3) . . ?
C43 N11 Pd2 140.4(3) . . ?
N10 N11 Pd2 113.8(2) . . ?
C52 N12 C48 121.8(3) . . ?
C52 N12 Pd2 125.7(2) . . ?
C48 N12 Pd2 112.6(2) . . ?
C50 N14 C48 121.7(3) . . ?
C50 N14 C53 121.2(3) . . ?
C48 N14 C53 117.1(3) . . ?
C6 C1 C2 113.8(3) . . ?
C6 C1 Pd1 116.9(3) . . ?
C2 C1 Pd1 129.1(3) . . ?
F2 C2 C3 116.8(3) . . ?
F2 C2 C1 119.3(3) . . ?
C3 C2 C1 123.9(3) . . ?
F3 C3 C2 121.6(4) . . ?
F3 C3 C4 118.8(3) . . ?
C2 C3 C4 119.6(4) . . ?
F4 C4 C3 120.2(4) . . ?
F4 C4 C5 120.5(3) . . ?
C3 C4 C5 119.2(3) . . ?
F5 C5 C6 121.5(3) . . ?
F5 C5 C4 119.0(3) . . ?
C6 C5 C4 119.3(4) . . ?
F6 C6 C5 116.2(3) . . ?
F6 C6 C1 119.7(3) . . ?
C5 C6 C1 124.1(4) . . ?
N1 C7 C8 109.1(3) . . ?
N1 C7 C14 122.3(3) . . ?
C8 C7 C14 128.7(3) . . ?
C9 C8 C7 107.7(3) . . ?
N2 C9 C8 105.8(3) . . ?
N2 C9 C15 122.0(3) . . ?
C8 C9 C15 132.2(4) . . ?
N2 C10 N4 110.3(3) . . ?
N4 C11 C12 105.6(4) . . ?
N4 C11 C17 123.7(4) . . ?
C12 C11 C17 130.7(4) . . ?
C11 C12 C13 107.4(4) . . ?
N3 C13 C12 109.6(4) . . ?
N3 C13 C16 122.5(4) . . ?
C12 C13 C16 127.9(4) . . ?
N6 C18 N5 119.6(3) . . ?
N6 C18 C19 120.6(4) . . ?
N5 C18 C19 119.7(3) . . ?
C20 C19 C18 118.1(4) . . ?
C19 C20 N7 121.6(3) . . ?
O1 C22 N5 122.1(3) . . ?
O1 C22 N7 120.5(3) . . ?
N5 C22 N7 117.3(3) . . ?
C36 C31 C32 114.5(3) . . ?
C36 C31 Pd2 128.5(3) . . ?
C32 C31 Pd2 116.9(3) . . ?
F32 C32 C33 116.2(3) . . ?
F32 C32 C31 120.1(3) . . ?
C33 C32 C31 123.6(4) . . ?
F33 C33 C34 119.9(4) . . ?
F33 C33 C32 120.8(4) . . ?
C34 C33 C32 119.3(4) . . ?
F34 C34 C33 120.7(4) . . ?
F34 C34 C35 119.5(4) . . ?
C33 C34 C35 119.8(4) . . ?
F35 C35 C34 119.2(4) . . ?
F35 C35 C36 121.6(4) . . ?
C34 C35 C36 119.1(4) . . ?
F36 C36 C31 120.5(3) . . ?
F36 C36 C35 115.8(3) . . ?
C31 C36 C35 123.6(4) . . ?
N8 C37 C38 109.2(3) . . ?
N8 C37 C44 120.8(3) . . ?
C38 C37 C44 130.0(3) . . ?
C39 C38 C37 107.2(3) . . ?
N9 C39 C38 106.5(3) . . ?
N9 C39 C45 123.0(3) . . ?
C38 C39 C45 130.5(4) . . ?
N10 C40 N9 110.2(3) . . ?
N10 C41 C42 106.3(4) . . ?
N10 C41 C46 121.3(4) . . ?
C42 C41 C46 132.2(4) . . ?
C41 C42 C43 107.1(4) . . ?
N11 C43 C42 110.0(4) . . ?
N11 C43 C47 121.3(4) . . ?
C42 C43 C47 128.7(4) . . ?
O2 C48 N12 122.5(3) . . ?
O2 C48 N14 121.0(4) . . ?
N12 C48 N14 116.5(3) . . ?
C51 C50 N14 121.8(4) . . ?
C50 C51 C52 117.6(4) . . ?
N13 C52 N12 119.2(3) . . ?
N13 C52 C51 120.2(4) . . ?
N12 C52 C51 120.6(3) . . ?
O6 Cl1 O4 111.0(2) . . ?
O6 Cl1 O3 110.1(2) . . ?
O4 Cl1 O3 109.7(2) . . ?
O6 Cl1 O5 109.6(2) . . ?
O4 Cl1 O5 108.10(18) . . ?
O3 Cl1 O5 108.29(19) . . ?
O9' Cl2 O10' 110.1(5) . . ?
O9' Cl2 O7 112.9(7) . . ?
O10' Cl2 O7 83.7(5) . . ?
O9' Cl2 O8 124.3(5) . . ?
O10' Cl2 O8 114.0(5) . . ?
O7 Cl2 O8 104.2(5) . . ?
O9' Cl2 O8' 114.4(5) . . ?
O10' Cl2 O8' 113.8(5) . . ?
O7 Cl2 O8' 118.2(5) . . ?
O8 Cl2 O8' 14.0(5) . . ?
O9' Cl2 O9 17.4(5) . . ?
O10' Cl2 O9 120.3(5) . . ?
O7 Cl2 O9 125.4(7) . . ?
O8 Cl2 O9 107.3(5) . . ?
O8' Cl2 O9 97.0(5) . . ?
O9' Cl2 O7' 95.0(6) . . ?
O10' Cl2 O7' 110.4(5) . . ?
O7 Cl2 O7' 28.0(4) . . ?
O8 Cl2 O7' 99.7(4) . . ?
O8' Cl2 O7' 111.7(5) . . ?
O9 Cl2 O7' 102.5(6) . . ?
O9' Cl2 O10 99.9(4) . . ?
O10' Cl2 O10 23.4(4) . . ?
O7 Cl2 O10 107.1(5) . . ?
O8 Cl2 O10 107.2(4) . . ?
O8' Cl2 O10 101.6(5) . . ?
O9 Cl2 O10 104.6(4) . . ?
O7' Cl2 O10 133.5(4) . . ?
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 1.988(4) . ?
Pd1 N1 2.031(3) . ?
Pd1 N5 2.044(3) . ?
Pd1 N3 2.131(3) . ?
Pd2 C31 2.004(4) . ?
Pd2 N8 2.015(3) . ?
Pd2 N12 2.034(3) . ?
Pd2 N11 2.090(3) . ?
O1 C22 1.224(4) . ?
O2 C48 1.208(5) . ?
N1 C7 1.332(4) . ?
N1 N2 1.374(4) . ?
N2 C9 1.356(4) . ?
N2 C10 1.443(4) . ?
N3 C13 1.333(5) . ?
N3 N4 1.371(4) . ?
N4 C11 1.357(5) . ?
N4 C10 1.447(5) . ?
N5 C18 1.348(5) . ?
N5 C22 1.378(4) . ?
N6 C18 1.322(5) . ?
N7 C20 1.366(5) . ?
N7 C22 1.386(4) . ?
N7 C23 1.465(4) . ?
N8 C37 1.337(4) . ?
N8 N9 1.369(4) . ?
N9 C39 1.354(4) . ?
N9 C40 1.448(4) . ?
N10 C41 1.359(5) . ?
N10 N11 1.375(4) . ?
N10 C40 1.447(5) . ?
N11 C43 1.331(5) . ?
N12 C52 1.339(5) . ?
N12 C48 1.389(5) . ?
N13 C52 1.326(5) . ?
N14 C50 1.355(5) . ?
N14 C48 1.394(5) . ?
N14 C53 1.459(5) . ?
F2 C2 1.360(4) . ?
F3 C3 1.353(4) . ?
F4 C4 1.344(4) . ?
F5 C5 1.350(4) . ?
F6 C6 1.358(4) . ?
F32 C32 1.350(4) . ?
F33 C33 1.356(4) . ?
F34 C34 1.346(4) . ?
F35 C35 1.348(5) . ?
F36 C36 1.362(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.366(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.376(5) . ?
C5 C6 1.369(5) . ?
C7 C8 1.405(5) . ?
C7 C14 1.487(5) . ?
C8 C9 1.365(5) . ?
C9 C15 1.488(5) . ?
C11 C12 1.360(6) . ?
C11 C17 1.490(6) . ?
C12 C13 1.408(6) . ?
C13 C16 1.484(6) . ?
C18 C19 1.430(5) . ?
C19 C20 1.337(5) . ?
C31 C36 1.374(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.364(6) . ?
C34 C35 1.369(6) . ?
C35 C36 1.384(5) . ?
C37 C38 1.394(5) . ?
C37 C44 1.492(5) . ?
C38 C39 1.372(5) . ?
C39 C45 1.482(5) . ?
C41 C42 1.365(6) . ?
C41 C46 1.500(6) . ?
C42 C43 1.395(6) . ?
C43 C47 1.493(6) . ?
C50 C51 1.341(5) . ?
C51 C52 1.423(5) . ?
Cl1 O6 1.421(3) . ?
Cl1 O4 1.426(3) . ?
Cl1 O3 1.428(3) . ?
Cl1 O5 1.447(3) . ?
Cl2 O9' 1.376(8) . ?
Cl2 O10' 1.379(8) . ?
Cl2 O7 1.404(8) . ?
Cl2 O8 1.425(8) . ?
Cl2 O8' 1.465(10) . ?
Cl2 O9 1.472(8) . ?
Cl2 O7' 1.495(8) . ?
Cl2 O10 1.511(8) . ?
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 H06B O5 0.89(3) 2.05(3) 2.938(4) 171(4) .
N13 H01A O4 0.89(3) 2.32(4) 2.962(5) 129(3) 4_566
C53 H53A F35 0.98 2.38 3.250(5) 147.7 4_666
C46 H46B F35 0.98 2.33 3.297(5) 167.7 2_646
C50 H50 O4 0.95 2.48 3.422(5) 169.2 1_556
C23 H23C O6 0.98 2.54 3.461(5) 155.9 4_565
C15 H15B O5 0.98 2.50 3.472(5) 171.9 2_645
C23 H23B O1 0.98 2.40 3.383(5) 176.8 3_655
