#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:33 +0100 (mar 22 de mar de 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309720.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_4309720
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            'C25 H20 F10 N6 O3 Pd'
_chemical_formula_weight         748.87
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.245(2)
_cell_angle_beta                 96.146(2)
_cell_angle_gamma                104.737(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7297(11)
_cell_length_b                   16.7595(19)
_cell_length_c                   18.023(2)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.21
_cell_volume                     2797.5(5)
_computing_cell_refinement       'BRUKER SAINT'
_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_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment
'NH free, rigid methyls except acetone methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0330
_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)+(0.0280P)²+3.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                11874
_reflns_number_total             12514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502372si20050728_061055_3.cif
_cod_data_source_block           8
_cod_database_code               4309720
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 0.681587(17) -0.006333(10) 0.803313(9) 0.01143(5) Uani 1 1 d . . .
Pd2 Pd 0.877647(17) 0.560952(10) 0.694031(9) 0.01230(5) Uani 1 1 d . . .
N1 N 0.76051(19) -0.02658(11) 0.91188(10) 0.0129(4) Uani 1 1 d . . .
N2 N 0.6464(2) 0.06137(12) 0.97212(12) 0.0164(4) Uani 1 1 d . . .
H0A H 0.616(3) 0.0684(17) 0.9317(17) 0.018(7) Uiso 1 1 d . . .
H0B H 0.621(3) 0.0783(19) 1.0100(18) 0.026(8) Uiso 1 1 d . . .
N3 N 0.8792(2) -0.10665(12) 0.98260(11) 0.0176(4) Uani 1 1 d . . .
N4 N 0.54832(19) -0.12956(11) 0.78697(10) 0.0123(3) Uani 1 1 d . . .
N5 N 0.6698(2) -0.17237(13) 0.69394(11) 0.0167(4) Uani 1 1 d . . .
H50A H 0.693(3) -0.2115(19) 0.6683(17) 0.024(7) Uiso 1 1 d . . .
H50B H 0.720(3) -0.1251(19) 0.6976(16) 0.021(7) Uiso 1 1 d . . .
N6 N 0.3641(2) -0.22800(12) 0.82944(11) 0.0162(4) Uani 1 1 d . . .
N7 N 1.0089(2) 0.68224(11) 0.69119(10) 0.0132(4) Uani 1 1 d . . .
N8 N 0.8879(2) 0.73570(14) 0.77846(12) 0.0190(4) Uani 1 1 d . . .
H80A H 0.878(3) 0.777(2) 0.8039(17) 0.025(8) Uiso 1 1 d . . .
H80B H 0.839(3) 0.692(2) 0.7782(16) 0.020(8) Uiso 1 1 d . . .
N9 N 1.1909(2) 0.77357(12) 0.64006(11) 0.0186(4) Uani 1 1 d . . .
N10 N 0.7744(2) 0.55938(11) 0.58414(10) 0.0142(4) Uani 1 1 d . . .
N11 N 0.8684(2) 0.45383(13) 0.53862(12) 0.0186(4) Uani 1 1 d . . .
H11A H 0.881(3) 0.4228(18) 0.5025(17) 0.021(7) Uiso 1 1 d . . .
H11B H 0.910(3) 0.4558(17) 0.5803(17) 0.019(7) Uiso 1 1 d . . .
N12 N 0.6277(2) 0.61285(13) 0.50053(11) 0.0223(4) Uani 1 1 d . . .
O1 O 0.87302(17) -0.11477(10) 0.85563(9) 0.0177(3) Uani 1 1 d . . .
O2 O 0.42690(17) -0.09167(10) 0.87982(9) 0.0169(3) Uani 1 1 d . . .
O3 O 1.13199(19) 0.63363(10) 0.60430(9) 0.0205(3) Uani 1 1 d . . .
O4 O 0.68216(19) 0.66599(10) 0.62440(9) 0.0213(4) Uani 1 1 d . . .
C1 C 0.8386(2) -0.08399(13) 0.91357(12) 0.0141(4) Uani 1 1 d . . .
C2 C 0.8400(3) -0.07383(16) 1.04693(13) 0.0220(5) Uani 1 1 d . . .
H2 H 0.8671 -0.0914 1.0933 0.026 Uiso 1 1 calc R . .
C3 C 0.7641(3) -0.01729(15) 1.04649(13) 0.0190(5) Uani 1 1 d . . .
H3 H 0.7392 0.0063 1.0918 0.023 Uiso 1 1 calc R . .
C4 C 0.7224(2) 0.00597(13) 0.97562(12) 0.0139(4) Uani 1 1 d . . .
C5 C 0.9564(3) -0.17147(16) 0.98313(14) 0.0239(5) Uani 1 1 d . . .
H5A H 0.9895 -0.1764 1.0353 0.029 Uiso 1 1 calc R . .
H5B H 1.0392 -0.1564 0.9560 0.029 Uiso 1 1 calc R . .
H5C H 0.8920 -0.2249 0.9585 0.029 Uiso 1 1 calc R . .
C6 C 0.4464(2) -0.14656(13) 0.83439(12) 0.0137(4) Uani 1 1 d . . .
C7 C 0.3904(3) -0.29065(14) 0.78325(13) 0.0197(5) Uani 1 1 d . . .
H7 H 0.3353 -0.3463 0.7829 0.024 Uiso 1 1 calc R . .
C8 C 0.4926(3) -0.27541(14) 0.73804(13) 0.0183(5) Uani 1 1 d . . .
H8 H 0.5110 -0.3193 0.7060 0.022 Uiso 1 1 calc R . .
C9 C 0.5722(2) -0.19112(13) 0.74001(12) 0.0133(4) Uani 1 1 d . . .
C10 C 0.2550(3) -0.24471(15) 0.88023(14) 0.0215(5) Uani 1 1 d . . .
H10A H 0.1895 -0.3003 0.8636 0.026 Uiso 1 1 calc R . .
H10B H 0.2008 -0.2028 0.8793 0.026 Uiso 1 1 calc R . .
H10C H 0.3020 -0.2422 0.9316 0.026 Uiso 1 1 calc R . .
C11 C 0.9872(2) 0.74848(14) 0.73317(12) 0.0157(4) Uani 1 1 d . . .
C12 C 1.0700(3) 0.83116(14) 0.72981(13) 0.0202(5) Uani 1 1 d . . .
H12 H 1.0555 0.8779 0.7596 0.024 Uiso 1 1 calc R . .
C13 C 1.1694(3) 0.84033(15) 0.68290(14) 0.0216(5) Uani 1 1 d . . .
H13 H 1.2262 0.8947 0.6795 0.026 Uiso 1 1 calc R . .
C14 C 1.1102(2) 0.69285(14) 0.64324(12) 0.0163(4) Uani 1 1 d . . .
C15 C 1.2958(3) 0.78444(16) 0.58693(15) 0.0257(5) Uani 1 1 d . . .
H15A H 1.3511 0.8430 0.5935 0.031 Uiso 1 1 calc R . .
H15B H 1.2455 0.7680 0.5353 0.031 Uiso 1 1 calc R . .
H15C H 1.3608 0.7495 0.5965 0.031 Uiso 1 1 calc R . .
C21 C 0.8168(2) 0.10748(14) 0.81417(12) 0.0159(4) Uani 1 1 d . . .
C22 C 0.9557(3) 0.11878(15) 0.79770(13) 0.0205(5) Uani 1 1 d . . .
C23 C 1.0531(3) 0.19608(17) 0.80330(15) 0.0284(6) Uani 1 1 d . . .
C24 C 1.0119(3) 0.26696(16) 0.82662(15) 0.0318(6) Uani 1 1 d . . .
C25 C 0.8753(3) 0.25924(15) 0.84380(15) 0.0281(6) Uani 1 1 d . . .
C26 C 0.7814(3) 0.18027(15) 0.83638(13) 0.0205(5) Uani 1 1 d . . .
C31 C 0.5988(2) 0.02053(13) 0.70538(13) 0.0164(4) Uani 1 1 d . . .
C32 C 0.4657(3) 0.03702(15) 0.69814(14) 0.0210(5) Uani 1 1 d . . .
C33 C 0.4081(3) 0.06427(15) 0.63531(15) 0.0262(6) Uani 1 1 d . . .
C34 C 0.4870(3) 0.07845(15) 0.57688(14) 0.0281(6) Uani 1 1 d . . .
C35 C 0.6188(3) 0.06194(15) 0.58068(14) 0.0246(5) Uani 1 1 d . . .
C36 C 0.6703(3) 0.03258(14) 0.64355(13) 0.0193(5) Uani 1 1 d . . .
C41 C 0.9819(2) 0.55344(13) 0.79399(13) 0.0157(4) Uani 1 1 d . . .
C42 C 0.9398(3) 0.57376(14) 0.86292(13) 0.0184(5) Uani 1 1 d . . .
C43 C 1.0192(3) 0.57571(15) 0.93189(13) 0.0212(5) Uani 1 1 d . . .
C44 C 1.1454(3) 0.55229(15) 0.93356(14) 0.0242(5) Uani 1 1 d . . .
C45 C 1.1898(3) 0.52811(15) 0.86639(15) 0.0223(5) Uani 1 1 d . . .
C46 C 1.1085(3) 0.52933(14) 0.79898(13) 0.0178(5) Uani 1 1 d . . .
C51 C 0.7416(2) 0.45248(14) 0.70502(12) 0.0165(4) Uani 1 1 d . . .
C52 C 0.6081(3) 0.45031(14) 0.72551(13) 0.0179(5) Uani 1 1 d . . .
C53 C 0.5084(3) 0.37779(16) 0.73342(14) 0.0221(5) Uani 1 1 d . . .
C54 C 0.5405(3) 0.30209(15) 0.71950(14) 0.0218(5) Uani 1 1 d . . .
C55 C 0.6722(3) 0.30132(14) 0.69834(13) 0.0191(5) Uani 1 1 d . . .
C56 C 0.7697(2) 0.37521(14) 0.69316(12) 0.0171(4) Uani 1 1 d . . .
C70 C 0.7906(2) 0.50650(14) 0.52584(13) 0.0163(4) Uani 1 1 d . . .
C71 C 0.7243(3) 0.50589(15) 0.45109(13) 0.0231(5) Uani 1 1 d . . .
H71 H 0.7365 0.4692 0.4098 0.028 Uiso 1 1 calc R . .
C72 C 0.6441(3) 0.55942(17) 0.44161(14) 0.0277(6) Uani 1 1 d . . .
H72 H 0.5977 0.5601 0.3926 0.033 Uiso 1 1 calc R . .
C73 C 0.6956(2) 0.61530(14) 0.57272(13) 0.0168(4) Uani 1 1 d . . .
C74 C 0.5404(3) 0.67157(19) 0.48908(16) 0.0345(7) Uani 1 1 d . . .
H74A H 0.4943 0.6612 0.4366 0.041 Uiso 1 1 calc R . .
H74B H 0.6021 0.7288 0.5004 0.041 Uiso 1 1 calc R . .
H74C H 0.4666 0.6639 0.5226 0.041 Uiso 1 1 calc R . .
F22 F 1.00412(15) 0.05216(9) 0.77573(8) 0.0252(3) Uani 1 1 d . . .
F23 F 1.18609(17) 0.20293(12) 0.78657(10) 0.0426(4) Uani 1 1 d . . .
F24 F 1.1056(2) 0.34218(10) 0.83304(11) 0.0495(5) Uani 1 1 d . . .
F25 F 0.8330(2) 0.32757(9) 0.86552(10) 0.0394(4) Uani 1 1 d . . .
F26 F 0.64626(16) 0.17687(9) 0.85160(8) 0.0263(3) Uani 1 1 d . . .
F32 F 0.38536(15) 0.02748(9) 0.75520(9) 0.0265(3) Uani 1 1 d . . .
F33 F 0.27799(18) 0.07836(10) 0.63114(10) 0.0378(4) Uani 1 1 d . . .
F34 F 0.4358(2) 0.10861(10) 0.51632(9) 0.0403(4) Uani 1 1 d . . .
F35 F 0.69738(19) 0.07575(10) 0.52344(8) 0.0344(4) Uani 1 1 d . . .
F36 F 0.80059(15) 0.01661(9) 0.64308(8) 0.0246(3) Uani 1 1 d . . .
F42 F 0.81513(15) 0.59611(9) 0.86550(8) 0.0228(3) Uani 1 1 d . . .
F43 F 0.97585(17) 0.60114(10) 0.99663(8) 0.0305(3) Uani 1 1 d . . .
F44 F 1.22563(17) 0.55412(10) 0.99959(9) 0.0335(4) Uani 1 1 d . . .
F45 F 1.31253(16) 0.50522(10) 0.86756(9) 0.0312(4) Uani 1 1 d . . .
F46 F 1.16103(15) 0.50814(9) 0.73517(8) 0.0232(3) Uani 1 1 d . . .
F52 F 0.56810(15) 0.52216(8) 0.73771(8) 0.0244(3) Uani 1 1 d . . .
F53 F 0.37875(16) 0.37903(10) 0.75245(10) 0.0333(4) Uani 1 1 d . . .
F54 F 0.44396(17) 0.23108(9) 0.72530(10) 0.0327(4) Uani 1 1 d . . .
F55 F 0.70409(16) 0.22815(8) 0.68325(9) 0.0256(3) Uani 1 1 d . . .
F56 F 0.89946(15) 0.36978(8) 0.67485(8) 0.0215(3) Uani 1 1 d . . .
C101 C 0.5783(4) 0.7033(2) -0.0002(2) 0.0430(7) Uiso 1 1 d . . .
O01 O 0.5997(5) 0.7419(3) -0.0545(3) 0.0524(7) Uiso 0.586(6) 1 d P A 1
C02 C 0.6038(8) 0.6137(5) -0.0091(4) 0.0524(7) Uiso 0.586(6) 1 d P A 1
H02A H 0.6276 0.6004 -0.0596 0.063 Uiso 0.586(6) 1 calc PR A 1
H02B H 0.5164 0.5725 -0.0019 0.063 Uiso 0.586(6) 1 calc PR A 1
H02C H 0.6831 0.6125 0.0288 0.063 Uiso 0.586(6) 1 calc PR A 1
C03 C 0.5424(8) 0.7319(5) 0.0687(4) 0.0524(7) Uiso 0.586(6) 1 d P A 1
H03A H 0.5285 0.7877 0.0673 0.063 Uiso 0.586(6) 1 calc PR A 1
H03B H 0.6199 0.7344 0.1091 0.063 Uiso 0.586(6) 1 calc PR A 1
H03C H 0.4534 0.6938 0.0782 0.063 Uiso 0.586(6) 1 calc PR A 1
O01' O 0.5729(7) 0.7657(4) -0.0254(4) 0.0524(7) Uiso 0.414(6) 1 d P A 2
C02' C 0.5944(12) 0.6277(7) -0.0328(6) 0.0524(7) Uiso 0.414(6) 1 d P A 2
H02D H 0.6125 0.6316 -0.0850 0.063 Uiso 0.414(6) 1 calc PR A 2
H02E H 0.5066 0.5835 -0.0324 0.063 Uiso 0.414(6) 1 calc PR A 2
H02F H 0.6755 0.6149 -0.0041 0.063 Uiso 0.414(6) 1 calc PR A 2
C03' C 0.5472(11) 0.7024(7) 0.0878(6) 0.0524(7) Uiso 0.414(6) 1 d P A 2
H03D H 0.5361 0.7567 0.1079 0.063 Uiso 0.414(6) 1 calc PR A 2
H03E H 0.6280 0.6909 0.1181 0.063 Uiso 0.414(6) 1 calc PR A 2
H03F H 0.4591 0.6589 0.0897 0.063 Uiso 0.414(6) 1 calc PR A 2
O07 O 0.0762(7) 0.2524(5) 0.4803(4) 0.059(2) Uiso 0.497(12) 1 d PD B 1
C04 C 0.0554(10) 0.2118(5) 0.6040(4) 0.0391(19) Uiso 0.497(12) 1 d PD B 1
H04A H 0.0745 0.2718 0.6204 0.047 Uiso 0.497(12) 1 calc PR B 1
H04B H 0.1272 0.1904 0.6319 0.047 Uiso 0.497(12) 1 calc PR B 1
H04C H -0.0406 0.1832 0.6140 0.047 Uiso 0.497(12) 1 calc PR B 1
C05 C 0.0633(7) 0.1962(5) 0.5188(4) 0.0307(16) Uiso 0.497(12) 1 d PD B 1
C06 C 0.0404(9) 0.1090(6) 0.4880(4) 0.0446(19) Uiso 0.497(12) 1 d PD B 1
H06A H 0.0472 0.1046 0.4340 0.053 Uiso 0.497(12) 1 calc PR B 1
H06B H -0.0550 0.0769 0.4958 0.053 Uiso 0.497(12) 1 calc PR B 1
H06C H 0.1137 0.0868 0.5137 0.053 Uiso 0.497(12) 1 calc PR B 1
O07' O 0.0494(6) 0.2807(4) 0.5011(3) 0.0448(17) Uiso 0.503(12) 1 d PD B 2
C04' C 0.0934(12) 0.2340(7) 0.6150(5) 0.057(3) Uiso 0.503(12) 1 d PD B 2
H04D H 0.0870 0.2892 0.6359 0.069 Uiso 0.503(12) 1 calc PR B 2
H04E H 0.1901 0.2287 0.6302 0.069 Uiso 0.503(12) 1 calc PR B 2
H04F H 0.0228 0.1910 0.6339 0.069 Uiso 0.503(12) 1 calc PR B 2
C05' C 0.0644(6) 0.2239(5) 0.5333(4) 0.0281(15) Uiso 0.503(12) 1 d PD B 2
C06' C 0.0697(10) 0.1450(7) 0.4888(5) 0.053(2) Uiso 0.503(12) 1 d PD B 2
H06D H 0.0476 0.1477 0.4350 0.064 Uiso 0.503(12) 1 calc PR B 2
H06E H -0.0009 0.0981 0.5030 0.064 Uiso 0.503(12) 1 calc PR B 2
H06F H 0.1659 0.1371 0.4992 0.064 Uiso 0.503(12) 1 calc PR B 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'
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
C21 Pd1 C31 85.47(9) . . ?
C21 Pd1 N4 175.97(8) . . ?
C31 Pd1 N4 93.97(8) . . ?
C21 Pd1 N1 92.76(8) . . ?
C31 Pd1 N1 174.68(8) . . ?
N4 Pd1 N1 88.14(7) . . ?
C51 Pd2 C41 86.24(9) . . ?
C51 Pd2 N7 173.39(8) . . ?
C41 Pd2 N7 92.39(8) . . ?
C51 Pd2 N10 91.87(8) . . ?
C41 Pd2 N10 174.61(8) . . ?
N7 Pd2 N10 90.05(7) . . ?
C4 N1 C1 120.70(19) . . ?
C4 N1 Pd1 122.89(15) . . ?
C1 N1 Pd1 115.89(14) . . ?
C2 N3 C1 120.78(19) . . ?
C2 N3 C5 121.3(2) . . ?
C1 N3 C5 117.77(19) . . ?
C9 N4 C6 120.77(18) . . ?
C9 N4 Pd1 122.53(15) . . ?
C6 N4 Pd1 116.16(14) . . ?
C7 N6 C6 121.18(19) . . ?
C7 N6 C10 121.52(19) . . ?
C6 N6 C10 117.15(18) . . ?
C11 N7 C14 120.68(19) . . ?
C11 N7 Pd2 120.06(15) . . ?
C14 N7 Pd2 119.15(14) . . ?
C13 N9 C14 121.2(2) . . ?
C13 N9 C15 121.2(2) . . ?
C14 N9 C15 117.59(19) . . ?
C70 N10 C73 120.58(19) . . ?
C70 N10 Pd2 120.46(15) . . ?
C73 N10 Pd2 118.91(14) . . ?
C72 N12 C73 121.2(2) . . ?
C72 N12 C74 120.9(2) . . ?
C73 N12 C74 117.8(2) . . ?
O1 C1 N1 121.3(2) . . ?
O1 C1 N3 120.3(2) . . ?
N1 C1 N3 118.35(19) . . ?
C3 C2 N3 121.7(2) . . ?
C2 C3 C4 117.5(2) . . ?
N2 C4 N1 119.3(2) . . ?
N2 C4 C3 119.8(2) . . ?
N1 C4 C3 120.9(2) . . ?
O2 C6 N4 121.8(2) . . ?
O2 C6 N6 120.2(2) . . ?
N4 C6 N6 118.02(19) . . ?
C8 C7 N6 121.4(2) . . ?
C7 C8 C9 117.5(2) . . ?
N5 C9 N4 119.2(2) . . ?
N5 C9 C8 119.8(2) . . ?
N4 C9 C8 121.0(2) . . ?
N8 C11 N7 118.9(2) . . ?
N8 C11 C12 120.0(2) . . ?
N7 C11 C12 121.1(2) . . ?
C13 C12 C11 117.4(2) . . ?
C12 C13 N9 121.6(2) . . ?
O3 C14 N7 122.0(2) . . ?
O3 C14 N9 120.0(2) . . ?
N7 C14 N9 118.04(19) . . ?
C26 C21 C22 114.5(2) . . ?
C26 C21 Pd1 124.27(18) . . ?
C22 C21 Pd1 121.17(17) . . ?
F22 C22 C23 116.0(2) . . ?
F22 C22 C21 120.4(2) . . ?
C23 C22 C21 123.6(2) . . ?
F23 C23 C22 120.8(3) . . ?
F23 C23 C24 120.0(2) . . ?
C22 C23 C24 119.2(3) . . ?
F24 C24 C25 120.6(3) . . ?
F24 C24 C23 119.9(3) . . ?
C25 C24 C23 119.5(2) . . ?
F25 C25 C24 120.2(2) . . ?
F25 C25 C26 120.9(3) . . ?
C24 C25 C26 118.9(2) . . ?
F26 C26 C21 119.7(2) . . ?
F26 C26 C25 116.1(2) . . ?
C21 C26 C25 124.2(2) . . ?
C36 C31 C32 114.3(2) . . ?
C36 C31 Pd1 124.97(18) . . ?
C32 C31 Pd1 120.38(18) . . ?
F32 C32 C33 116.4(2) . . ?
F32 C32 C31 119.8(2) . . ?
C33 C32 C31 123.8(2) . . ?
F33 C33 C34 119.7(2) . . ?
F33 C33 C32 121.1(3) . . ?
C34 C33 C32 119.2(2) . . ?
F34 C34 C33 120.3(3) . . ?
F34 C34 C35 120.3(3) . . ?
C33 C34 C35 119.4(2) . . ?
F35 C35 C34 119.9(2) . . ?
F35 C35 C36 120.7(2) . . ?
C34 C35 C36 119.4(2) . . ?
F36 C36 C35 116.2(2) . . ?
F36 C36 C31 119.9(2) . . ?
C35 C36 C31 123.8(2) . . ?
C42 C41 C46 114.2(2) . . ?
C42 C41 Pd2 124.61(17) . . ?
C46 C41 Pd2 121.17(17) . . ?
F42 C42 C41 119.8(2) . . ?
F42 C42 C43 115.9(2) . . ?
C41 C42 C43 124.2(2) . . ?
F43 C43 C44 120.1(2) . . ?
F43 C43 C42 120.9(2) . . ?
C44 C43 C42 119.1(2) . . ?
F44 C44 C43 120.6(2) . . ?
F44 C44 C45 120.2(2) . . ?
C43 C44 C45 119.2(2) . . ?
F45 C45 C44 119.5(2) . . ?
F45 C45 C46 121.0(2) . . ?
C44 C45 C46 119.5(2) . . ?
F46 C46 C45 116.5(2) . . ?
F46 C46 C41 119.7(2) . . ?
C45 C46 C41 123.7(2) . . ?
C52 C51 C56 114.7(2) . . ?
C52 C51 Pd2 120.42(17) . . ?
C56 C51 Pd2 124.89(18) . . ?
F52 C52 C53 116.5(2) . . ?
F52 C52 C51 119.9(2) . . ?
C53 C52 C51 123.6(2) . . ?
F53 C53 C52 121.2(2) . . ?
F53 C53 C54 119.3(2) . . ?
C52 C53 C54 119.5(2) . . ?
F54 C54 C55 120.8(2) . . ?
F54 C54 C53 120.3(2) . . ?
C55 C54 C53 118.8(2) . . ?
F55 C55 C56 120.7(2) . . ?
F55 C55 C54 119.6(2) . . ?
C56 C55 C54 119.6(2) . . ?
F56 C56 C55 116.3(2) . . ?
F56 C56 C51 120.0(2) . . ?
C55 C56 C51 123.7(2) . . ?
N11 C70 N10 119.1(2) . . ?
N11 C70 C71 119.7(2) . . ?
N10 C70 C71 121.2(2) . . ?
C72 C71 C70 117.2(2) . . ?
C71 C72 N12 121.6(2) . . ?
O4 C73 N10 122.2(2) . . ?
O4 C73 N12 119.7(2) . . ?
N10 C73 N12 118.11(19) . . ?
O01' C101 O01 35.1(3) . . ?
O01' C101 C02' 132.2(6) . . ?
O01 C101 C02' 97.8(5) . . ?
O01' C101 C03 92.4(5) . . ?
O01 C101 C03 127.3(5) . . ?
C02' C101 C03 134.8(6) . . ?
O01' C101 C02 150.6(5) . . ?
O01 C101 C02 115.6(4) . . ?
C02' C101 C02 18.9(5) . . ?
C03 C101 C02 117.0(5) . . ?
O01' C101 C03' 114.8(5) . . ?
O01 C101 C03' 149.3(5) . . ?
C02' C101 C03' 112.8(6) . . ?
C03 C101 C03' 22.4(4) . . ?
C02 C101 C03' 94.6(5) . . ?
O07 C05 C06 123.5(7) . . ?
O07 C05 C04 121.5(7) . . ?
C06 C05 C04 114.7(6) . . ?
O07' C05' C04' 121.1(7) . . ?
O07' C05' C06' 119.3(6) . . ?
C04' C05' C06' 119.2(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 C21 1.998(2) . ?
Pd1 C31 2.005(2) . ?
Pd1 N4 2.1111(18) . ?
Pd1 N1 2.1187(18) . ?
Pd2 C51 2.002(2) . ?
Pd2 C41 2.003(2) . ?
Pd2 N7 2.1169(18) . ?
Pd2 N10 2.1171(19) . ?
N1 C4 1.346(3) . ?
N1 C1 1.370(3) . ?
N2 C4 1.329(3) . ?
N3 C2 1.362(3) . ?
N3 C1 1.386(3) . ?
N3 C5 1.470(3) . ?
N4 C9 1.345(3) . ?
N4 C6 1.373(3) . ?
N5 C9 1.328(3) . ?
N6 C7 1.361(3) . ?
N6 C6 1.383(3) . ?
N6 C10 1.468(3) . ?
N7 C11 1.349(3) . ?
N7 C14 1.370(3) . ?
N8 C11 1.321(3) . ?
N9 C13 1.363(3) . ?
N9 C14 1.391(3) . ?
N9 C15 1.464(3) . ?
N10 C70 1.348(3) . ?
N10 C73 1.372(3) . ?
N11 C70 1.324(3) . ?
N12 C72 1.363(3) . ?
N12 C73 1.386(3) . ?
N12 C74 1.471(3) . ?
O1 C1 1.231(3) . ?
O2 C6 1.229(3) . ?
O3 C14 1.229(3) . ?
O4 C73 1.232(3) . ?
C2 C3 1.341(3) . ?
C3 C4 1.423(3) . ?
C7 C8 1.345(3) . ?
C8 C9 1.422(3) . ?
C11 C12 1.426(3) . ?
C12 C13 1.342(3) . ?
C21 C26 1.380(3) . ?
C21 C22 1.385(3) . ?
C22 F22 1.355(3) . ?
C22 C23 1.383(3) . ?
C23 F23 1.339(3) . ?
C23 C24 1.385(4) . ?
C24 F24 1.340(3) . ?
C24 C25 1.374(4) . ?
C25 F25 1.346(3) . ?
C25 C26 1.387(3) . ?
C26 F26 1.360(3) . ?
C31 C36 1.382(3) . ?
C31 C32 1.387(3) . ?
C32 F32 1.356(3) . ?
C32 C33 1.383(4) . ?
C33 F33 1.342(3) . ?
C33 C34 1.374(4) . ?
C34 F34 1.352(3) . ?
C34 C35 1.375(4) . ?
C35 F35 1.354(3) . ?
C35 C36 1.379(3) . ?
C36 F36 1.361(3) . ?
C41 C42 1.384(3) . ?
C41 C46 1.388(3) . ?
C42 F42 1.362(3) . ?
C42 C43 1.384(3) . ?
C43 F43 1.345(3) . ?
C43 C44 1.379(4) . ?
C44 F44 1.345(3) . ?
C44 C45 1.382(4) . ?
C45 F45 1.343(3) . ?
C45 C46 1.382(3) . ?
C46 F46 1.356(3) . ?
C51 C52 1.380(3) . ?
C51 C56 1.389(3) . ?
C52 F52 1.360(3) . ?
C52 C53 1.381(3) . ?
C53 F53 1.346(3) . ?
C53 C54 1.385(4) . ?
C54 F54 1.337(3) . ?
C54 C55 1.378(4) . ?
C55 F55 1.347(3) . ?
C55 C56 1.374(3) . ?
C56 F56 1.361(3) . ?
C70 C71 1.428(3) . ?
C71 C72 1.343(4) . ?
C101 O01' 1.196(7) . ?
C101 O01 1.238(6) . ?
C101 C02' 1.389(11) . ?
C101 C03 1.394(7) . ?
C101 C02 1.577(8) . ?
C101 C03' 1.648(10) . ?
O07 C05 1.220(8) . ?
C04 C05 1.543(9) . ?
C05 C06 1.458(10) . ?
O07' C05' 1.198(7) . ?
C04' C05' 1.451(9) . ?
C05' C06' 1.487(9) . ?
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
N2 H0B O2 0.80(3) 2.09(3) 2.861(3) 162(3) 2_657
N5 H50A O4 0.85(3) 2.09(3) 2.895(3) 157(3) 1_545
N8 H80A O1 0.82(3) 1.96(3) 2.776(3) 172(3) 1_565
N11 H11A O3 0.83(3) 2.03(3) 2.821(3) 160(3) 2_766
