#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305615.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_4305615
loop_
_publ_author_name
'José Ruiz'
'Julia Lorenzo'
'Consuelo Vicente'
'Gregorio López'
'Miguel Monge'
'Francesc X. Avilés'
'Delia Bautista'
'Virtudes Moreno'
'Antonio Laguna'
_publ_contact_author
;
Jose Ruiz
Departamento de Quimica Inorganica
Facultad de Quimica
Universidad de Murcia
Campus de Espinardo
E-30100 Murcia Spain
;
_publ_contact_author_email       'jruiz@um.es '
_publ_section_title
;
New Palladium(II) and Platinum(II) Complexes with 9-Aminoacridine:
Structures, Luminiscence, Theoretical Calculations, and Antitumor Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6990
_journal_page_last               7001
_journal_paper_doi               10.1021/ic800589m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H37 Cl N3 O4 P Pd'
_chemical_formula_weight         796.55
_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                 94.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3063(11)
_cell_length_b                   9.5252(5)
_cell_length_c                   19.8347(11)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.27
_cell_volume                     3449.4(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38866
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.301
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment
'NH2 free with SADI, rigid methyls others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0410
_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)+(0.0423P)²+6.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                7261
_reflns_number_total             8031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800589m-file002_2.cif
_cod_data_source_block           1
_cod_database_code               4305615
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 0.279626(11) 0.24358(2) 0.329883(10) 0.01764(7) Uani 1 1 d . . .
P1 P 0.29553(3) 0.35842(7) 0.42946(3) 0.01550(13) Uani 1 1 d . A .
N1 N 0.27545(14) 0.1544(3) 0.23069(12) 0.0273(5) Uani 1 1 d . A .
N9 N -0.0578(2) 0.2657(7) 0.3773(3) 0.0427(15) Uani 0.709(9) 1 d PD A 1
H09A H -0.084(4) 0.332(6) 0.370(3) 0.06(2) Uiso 0.709(9) 1 d PD A 1
H09B H -0.077(5) 0.193(8) 0.387(5) 0.09(4) Uiso 0.709(9) 1 d PD A 1
N10 N 0.1641(3) 0.2509(7) 0.3329(3) 0.0224(13) Uani 0.709(9) 1 d P A 1
C1 C 0.0264(3) 0.0187(6) 0.4055(4) 0.0480(17) Uani 0.709(9) 1 d P A 1
H1 H -0.0238 0.0173 0.4149 0.058 Uiso 0.709(9) 1 calc PR A 1
C2 C 0.0684(4) -0.0938(7) 0.4212(5) 0.062(2) Uani 0.709(9) 1 d P A 1
H2 H 0.0481 -0.1723 0.4427 0.075 Uiso 0.709(9) 1 calc PR A 1
C3 C 0.1432(4) -0.0963(6) 0.4058(4) 0.0494(16) Uani 0.709(9) 1 d P A 1
H3 H 0.1724 -0.1770 0.4161 0.059 Uiso 0.709(9) 1 calc PR A 1
C4 C 0.1730(4) 0.0183(7) 0.3760(4) 0.0341(14) Uani 0.709(9) 1 d P A 1
H4 H 0.2229 0.0164 0.3659 0.041 Uiso 0.709(9) 1 calc PR A 1
C5 C 0.1564(3) 0.4856(7) 0.2924(2) 0.0275(11) Uani 0.709(9) 1 d P A 1
H5 H 0.2062 0.4797 0.2823 0.033 Uiso 0.709(9) 1 calc PR A 1
C6 C 0.1191(4) 0.6081(6) 0.2807(2) 0.0384(14) Uani 0.709(9) 1 d P A 1
H6 H 0.1436 0.6864 0.2631 0.046 Uiso 0.709(9) 1 calc PR A 1
C7 C 0.0451(3) 0.6202(7) 0.2944(2) 0.0439(17) Uani 0.709(9) 1 d P A 1
H7 H 0.0200 0.7068 0.2870 0.053 Uiso 0.709(9) 1 calc PR A 1
C8 C 0.0096(3) 0.5064(8) 0.3182(3) 0.0364(15) Uani 0.709(9) 1 d P A 1
H8 H -0.0411 0.5131 0.3252 0.044 Uiso 0.709(9) 1 calc PR A 1
C9 C 0.0125(3) 0.2622(7) 0.3608(3) 0.0292(12) Uani 0.709(9) 1 d P A 1
C11 C 0.1225(3) 0.3678(8) 0.3192(3) 0.0234(12) Uani 0.709(9) 1 d P A 1
C12 C 0.0473(3) 0.3781(8) 0.3327(2) 0.0278(12) Uani 0.709(9) 1 d P A 1
C13 C 0.0551(3) 0.1398(6) 0.3751(3) 0.0297(12) Uani 0.709(9) 1 d P A 1
C14 C 0.1302(3) 0.1393(7) 0.3602(4) 0.0255(13) Uani 0.709(9) 1 d P A 1
N9' N -0.0588(8) 0.2024(18) 0.3981(7) 0.036(3) Uiso 0.291(9) 1 d P A 2
N10' N 0.1569(9) 0.2235(18) 0.3424(8) 0.015(3) Uiso 0.291(9) 1 d P A 2
C1' C 0.0420(7) -0.0147(14) 0.4348(6) 0.025(3) Uiso 0.291(9) 1 d P A 2
H1' H -0.0063 -0.0205 0.4492 0.030 Uiso 0.291(9) 1 calc PR A 2
C2' C 0.0899(7) -0.1191(14) 0.4523(6) 0.030(3) Uiso 0.291(9) 1 d P A 2
H2' H 0.0753 -0.1965 0.4784 0.036 Uiso 0.291(9) 1 calc PR A 2
C3' C 0.1618(7) -0.1112(14) 0.4311(6) 0.024(3) Uiso 0.291(9) 1 d P A 2
H3' H 0.1964 -0.1833 0.4427 0.029 Uiso 0.291(9) 1 calc PR A 2
C4' C 0.1805(10) -0.0001(18) 0.3944(7) 0.020(4) Uiso 0.291(9) 1 d P A 2
H4' H 0.2287 0.0020 0.3796 0.025 Uiso 0.291(9) 1 calc PR A 2
C5' C 0.1362(7) 0.4446(16) 0.2906(8) 0.022(3) Uiso 0.291(9) 1 d P A 2
H5' H 0.1853 0.4473 0.2783 0.027 Uiso 0.291(9) 1 calc PR A 2
C6' C 0.0910(7) 0.5567(15) 0.2740(6) 0.032(3) Uiso 0.291(9) 1 d P A 2
H6' H 0.1094 0.6359 0.2516 0.039 Uiso 0.291(9) 1 calc PR A 2
C7' C 0.0184(7) 0.5542(16) 0.2901(7) 0.027(3) Uiso 0.291(9) 1 d P A 2
H7' H -0.0124 0.6321 0.2787 0.032 Uiso 0.291(9) 1 calc PR A 2
C8' C -0.0094(7) 0.4404(14) 0.3225(6) 0.028(3) Uiso 0.291(9) 1 d P A 2
H8' H -0.0596 0.4390 0.3316 0.034 Uiso 0.291(9) 1 calc PR A 2
C9' C 0.0126(7) 0.2094(14) 0.3783(6) 0.018(3) Uiso 0.291(9) 1 d P A 2
C11' C 0.1123(8) 0.3264(15) 0.3251(8) 0.019(4) Uiso 0.291(9) 1 d P A 2
C12' C 0.0355(7) 0.3269(16) 0.3419(7) 0.018(3) Uiso 0.291(9) 1 d P A 2
C13' C 0.0603(7) 0.1005(13) 0.3966(6) 0.019(3) Uiso 0.291(9) 1 d P A 2
C14' C 0.1349(9) 0.1112(16) 0.3766(7) 0.015(4) Uiso 0.291(9) 1 d P A 2
C21 C 0.38752(15) 0.2151(3) 0.32220(13) 0.0192(5) Uani 1 1 d . A .
C22 C 0.40092(16) 0.1103(3) 0.27428(13) 0.0230(5) Uani 1 1 d . . .
C23 C 0.47201(17) 0.0663(3) 0.26444(14) 0.0278(6) Uani 1 1 d . A .
H23 H 0.4798 -0.0052 0.2323 0.033 Uiso 1 1 calc R . .
C24 C 0.53138(16) 0.1262(3) 0.30116(15) 0.0289(6) Uani 1 1 d . . .
H24 H 0.5797 0.0944 0.2952 0.035 Uiso 1 1 calc R A .
C25 C 0.51963(16) 0.2328(3) 0.34652(15) 0.0270(6) Uani 1 1 d . A .
H25 H 0.5602 0.2761 0.3708 0.032 Uiso 1 1 calc R . .
C26 C 0.44894(15) 0.2769(3) 0.35681(14) 0.0225(5) Uani 1 1 d . . .
H26 H 0.4420 0.3507 0.3880 0.027 Uiso 1 1 calc R A .
C27 C 0.33578(17) 0.0491(3) 0.23448(15) 0.0289(6) Uani 1 1 d . A .
H27A H 0.3489 0.0247 0.1884 0.035 Uiso 1 1 calc R . .
H27B H 0.3197 -0.0375 0.2567 0.035 Uiso 1 1 calc R . .
C28 C 0.2926(2) 0.2681(4) 0.18234(15) 0.0352(7) Uani 1 1 d . . .
H28A H 0.2942 0.2284 0.1369 0.053 Uiso 1 1 calc R A .
H28B H 0.3402 0.3097 0.1965 0.053 Uiso 1 1 calc R . .
H28C H 0.2546 0.3406 0.1819 0.053 Uiso 1 1 calc R . .
C29 C 0.20631(18) 0.0866(4) 0.20620(17) 0.0396(8) Uani 1 1 d . . .
H29A H 0.2114 0.0469 0.1612 0.059 Uiso 1 1 calc R A .
H29B H 0.1668 0.1563 0.2036 0.059 Uiso 1 1 calc R . .
H29C H 0.1946 0.0116 0.2374 0.059 Uiso 1 1 calc R . .
C31 C 0.36550(14) 0.2936(3) 0.49167(13) 0.0177(5) Uani 1 1 d . . .
C32 C 0.37261(15) 0.1487(3) 0.49919(15) 0.0238(6) Uani 1 1 d . A .
H32 H 0.3438 0.0879 0.4701 0.029 Uiso 1 1 calc R . .
C33 C 0.42144(16) 0.0923(3) 0.54881(16) 0.0310(7) Uani 1 1 d . . .
H33 H 0.4253 -0.0066 0.5542 0.037 Uiso 1 1 calc R A .
C34 C 0.46432(17) 0.1803(4) 0.59033(17) 0.0360(7) Uani 1 1 d . A .
H34 H 0.4971 0.1420 0.6248 0.043 Uiso 1 1 calc R . .
C35 C 0.45963(17) 0.3241(4) 0.58180(16) 0.0347(7) Uani 1 1 d . . .
H35 H 0.4904 0.3841 0.6096 0.042 Uiso 1 1 calc R A .
C36 C 0.41032(15) 0.3814(3) 0.53303(14) 0.0253(6) Uani 1 1 d . A .
H36 H 0.4070 0.4804 0.5278 0.030 Uiso 1 1 calc R . .
C41 C 0.31674(14) 0.5420(3) 0.41519(13) 0.0190(5) Uani 1 1 d . . .
C42 C 0.31280(16) 0.6428(3) 0.46598(15) 0.0247(6) Uani 1 1 d . A .
H42 H 0.2983 0.6160 0.5092 0.030 Uiso 1 1 calc R . .
C43 C 0.32995(18) 0.7817(3) 0.45346(17) 0.0324(7) Uani 1 1 d . . .
H43 H 0.3272 0.8499 0.4881 0.039 Uiso 1 1 calc R A .
C44 C 0.35107(18) 0.8212(3) 0.39061(17) 0.0323(7) Uani 1 1 d . A .
H44 H 0.3630 0.9164 0.3823 0.039 Uiso 1 1 calc R . .
C45 C 0.35492(18) 0.7224(3) 0.33983(16) 0.0286(6) Uani 1 1 d . . .
H45 H 0.3693 0.7497 0.2967 0.034 Uiso 1 1 calc R A .
C46 C 0.33779(15) 0.5832(3) 0.35209(14) 0.0225(5) Uani 1 1 d . A .
H46 H 0.3404 0.5155 0.3172 0.027 Uiso 1 1 calc R . .
C51 C 0.21344(14) 0.3593(3) 0.47687(12) 0.0183(5) Uani 1 1 d . . .
C52 C 0.16351(15) 0.4699(3) 0.47136(14) 0.0222(5) Uani 1 1 d . A .
H52 H 0.1729 0.5489 0.4441 0.027 Uiso 1 1 calc R . .
C53 C 0.09992(15) 0.4650(3) 0.50577(15) 0.0283(6) Uani 1 1 d . . .
H53 H 0.0665 0.5413 0.5024 0.034 Uiso 1 1 calc R A .
C54 C 0.08527(15) 0.3497(4) 0.54479(15) 0.0301(6) Uani 1 1 d . A .
H54 H 0.0417 0.3465 0.5680 0.036 Uiso 1 1 calc R . .
C55 C 0.13440(16) 0.2384(3) 0.55004(16) 0.0296(6) Uani 1 1 d . . .
H55 H 0.1244 0.1590 0.5768 0.035 Uiso 1 1 calc R A .
C56 C 0.19780(15) 0.2429(3) 0.51641(14) 0.0227(6) Uani 1 1 d . A .
H56 H 0.2311 0.1663 0.5201 0.027 Uiso 1 1 calc R . .
Cl1 Cl 0.24188(4) 0.83304(9) 0.63373(4) 0.03610(18) Uani 1 1 d D . .
O1 O 0.2988(2) 0.9032(5) 0.6001(2) 0.0603(13) Uiso 0.644(4) 1 d PD B 1
O2 O 0.2588(2) 0.8203(5) 0.7018(2) 0.0540(12) Uiso 0.644(4) 1 d PD B 1
O3 O 0.1773(2) 0.9354(4) 0.62364(19) 0.0402(10) Uiso 0.644(4) 1 d PD B 1
O4 O 0.2182(2) 0.7094(4) 0.60042(19) 0.0400(10) Uiso 0.644(4) 1 d PD B 1
O1' O 0.3093(5) 0.7547(8) 0.6130(5) 0.056(2) Uiso 0.356(4) 1 d PD B 2
O2' O 0.2734(4) 0.9025(9) 0.6939(4) 0.052(2) Uiso 0.356(4) 1 d PD B 2
O3' O 0.2073(5) 0.9047(9) 0.5858(4) 0.057(2) Uiso 0.356(4) 1 d PD B 2
O4' O 0.2009(5) 0.7128(9) 0.6606(4) 0.057(2) Uiso 0.356(4) 1 d PD 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 N10 173.51(19) . . ?
C21 Pd1 N1 81.14(10) . . ?
N10 Pd1 N1 94.03(18) . . ?
C21 Pd1 P1 93.85(8) . . ?
N10 Pd1 P1 91.40(16) . . ?
N1 Pd1 P1 172.10(7) . . ?
C21 Pd1 N10' 167.3(4) . . ?
N10 Pd1 N10' 8.1(5) . . ?
N1 Pd1 N10' 95.6(4) . . ?
P1 Pd1 N10' 90.6(4) . . ?
C41 P1 C31 106.50(12) . . ?
C41 P1 C51 105.58(12) . . ?
C31 P1 C51 102.52(12) . . ?
C41 P1 Pd1 110.19(9) . . ?
C31 P1 Pd1 117.90(9) . . ?
C51 P1 Pd1 113.16(8) . . ?
C29 N1 C27 109.8(2) . . ?
C29 N1 C28 108.8(3) . . ?
C27 N1 C28 109.3(2) . . ?
C29 N1 Pd1 116.7(2) . . ?
C27 N1 Pd1 104.13(16) . . ?
C28 N1 Pd1 107.92(18) . . ?
C14 N10 C11 116.8(6) . . ?
C14 N10 Pd1 118.0(5) . . ?
C11 N10 Pd1 124.4(5) . . ?
C2 C1 C13 121.5(5) . . ?
C1 C2 C3 120.5(5) . . ?
C4 C3 C2 119.8(6) . . ?
C3 C4 C14 120.8(6) . . ?
C6 C5 C11 121.2(5) . . ?
C5 C6 C7 121.0(6) . . ?
C8 C7 C6 119.4(5) . . ?
C7 C8 C12 121.0(5) . . ?
N9 C9 C12 122.8(6) . . ?
N9 C9 C13 119.4(7) . . ?
C12 C9 C13 117.7(4) . . ?
N10 C11 C5 118.0(5) . . ?
N10 C11 C12 123.5(6) . . ?
C5 C11 C12 118.4(5) . . ?
C9 C12 C8 121.7(5) . . ?
C9 C12 C11 119.4(5) . . ?
C8 C12 C11 118.8(6) . . ?
C1 C13 C9 122.5(5) . . ?
C1 C13 C14 118.5(6) . . ?
C9 C13 C14 119.0(5) . . ?
N10 C14 C4 117.5(5) . . ?
N10 C14 C13 123.6(6) . . ?
C4 C14 C13 118.9(6) . . ?
C11' N10' C14' 121.6(15) . . ?
C11' N10' Pd1 120.7(12) . . ?
C14' N10' Pd1 117.1(12) . . ?
C2' C1' C13' 122.9(12) . . ?
C1' C2' C3' 119.0(12) . . ?
C4' C3' C2' 118.9(13) . . ?
C3' C4' C14' 124.8(16) . . ?
C6' C5' C11' 122.4(14) . . ?
C5' C6' C7' 120.0(13) . . ?
C8' C7' C6' 120.9(13) . . ?
C7' C8' C12' 120.5(13) . . ?
C13' C9' N9' 118.5(12) . . ?
C13' C9' C12' 121.4(11) . . ?
N9' C9' C12' 120.1(12) . . ?
N10' C11' C5' 121.2(15) . . ?
N10' C11' C12' 122.3(14) . . ?
C5' C11' C12' 116.5(13) . . ?
C8' C12' C9' 124.3(13) . . ?
C8' C12' C11' 119.6(14) . . ?
C9' C12' C11' 116.0(12) . . ?
C9' C13' C1' 124.1(12) . . ?
C9' C13' C14' 117.6(11) . . ?
C1' C13' C14' 118.3(11) . . ?
N10' C14' C4' 122.8(15) . . ?
N10' C14' C13' 121.1(14) . . ?
C4' C14' C13' 116.1(13) . . ?
C26 C21 C22 117.0(2) . . ?
C26 C21 Pd1 131.5(2) . . ?
C22 C21 Pd1 111.5(2) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 C27 121.6(3) . . ?
C21 C22 C27 117.3(2) . . ?
C24 C23 C22 120.5(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 C21 121.5(3) . . ?
N1 C27 C22 108.9(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 P1 117.7(2) . . ?
C36 C31 P1 123.3(2) . . ?
C33 C32 C31 120.6(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C31 119.9(3) . . ?
C46 C41 C42 119.1(2) . . ?
C46 C41 P1 119.2(2) . . ?
C42 C41 P1 121.7(2) . . ?
C43 C42 C41 120.2(3) . . ?
C44 C43 C42 120.2(3) . . ?
C43 C44 C45 120.2(3) . . ?
C44 C45 C46 119.9(3) . . ?
C45 C46 C41 120.5(3) . . ?
C52 C51 C56 118.9(2) . . ?
C52 C51 P1 121.4(2) . . ?
C56 C51 P1 119.6(2) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 120.3(3) . . ?
C53 C54 C55 119.9(3) . . ?
C56 C55 C54 120.1(3) . . ?
C55 C56 C51 120.6(3) . . ?
O3' Cl1 O2 146.4(4) . . ?
O3' Cl1 O4 88.8(4) . . ?
O2 Cl1 O4 115.5(3) . . ?
O3' Cl1 O1 75.4(4) . . ?
O2 Cl1 O1 112.2(3) . . ?
O4 Cl1 O1 112.3(2) . . ?
O3' Cl1 O2' 120.5(5) . . ?
O2 Cl1 O2' 34.8(3) . . ?
O4 Cl1 O2' 149.6(4) . . ?
O1 Cl1 O2' 84.9(4) . . ?
O3' Cl1 O4' 115.8(5) . . ?
O2 Cl1 O4' 70.3(4) . . ?
O4 Cl1 O4' 51.4(4) . . ?
O1 Cl1 O4' 157.2(4) . . ?
O2' Cl1 O4' 103.8(5) . . ?
O3' Cl1 O1' 114.9(5) . . ?
O2 Cl1 O1' 95.4(4) . . ?
O4 Cl1 O1' 72.0(4) . . ?
O1 Cl1 O1' 58.3(4) . . ?
O2' Cl1 O1' 99.4(5) . . ?
O4' Cl1 O1' 99.2(5) . . ?
O3' Cl1 O3 40.5(4) . . ?
O2 Cl1 O3 107.6(2) . . ?
O4 Cl1 O3 105.2(2) . . ?
O1 Cl1 O3 102.8(2) . . ?
O2' Cl1 O3 94.3(4) . . ?
O4' Cl1 O3 97.6(4) . . ?
O1' Cl1 O3 155.1(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 C21 2.011(3) . ?
Pd1 N10 2.121(6) . ?
Pd1 N1 2.139(2) . ?
Pd1 P1 2.2579(7) . ?
Pd1 N10' 2.286(17) . ?
P1 C41 1.817(3) . ?
P1 C31 1.821(3) . ?
P1 C51 1.830(3) . ?
N1 C29 1.472(4) . ?
N1 C27 1.490(4) . ?
N1 C28 1.494(4) . ?
N9 C9 1.351(7) . ?
N10 C14 1.363(8) . ?
N10 C11 1.366(9) . ?
C1 C2 1.343(9) . ?
C1 C13 1.419(8) . ?
C2 C3 1.425(9) . ?
C3 C4 1.373(9) . ?
C4 C14 1.416(10) . ?
C5 C6 1.362(7) . ?
C5 C11 1.405(8) . ?
C6 C7 1.406(8) . ?
C7 C8 1.366(9) . ?
C8 C12 1.423(8) . ?
C9 C12 1.410(8) . ?
C9 C13 1.419(8) . ?
C11 C12 1.424(7) . ?
C13 C14 1.427(7) . ?
N9' C9' 1.393(19) . ?
N10' C11' 1.31(2) . ?
N10' C14' 1.344(17) . ?
C1' C2' 1.355(17) . ?
C1' C13' 1.389(17) . ?
C2' C3' 1.413(18) . ?
C3' C4' 1.34(2) . ?
C4' C14' 1.38(2) . ?
C5' C6' 1.376(19) . ?
C5' C11' 1.404(16) . ?
C6' C7' 1.389(18) . ?
C7' C8' 1.377(17) . ?
C8' C12' 1.395(17) . ?
C9' C13' 1.387(15) . ?
C9' C12' 1.412(16) . ?
C11' C12' 1.47(2) . ?
C13' C14' 1.45(2) . ?
C21 C26 1.404(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.499(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.390(4) . ?
C31 C32 1.393(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.379(5) . ?
C34 C35 1.382(5) . ?
C35 C36 1.386(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.384(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.388(4) . ?
C51 C52 1.394(4) . ?
C51 C56 1.399(4) . ?
C52 C53 1.392(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.389(4) . ?
C55 C56 1.381(4) . ?
Cl1 O3' 1.297(7) . ?
Cl1 O2 1.368(4) . ?
Cl1 O4 1.403(4) . ?
Cl1 O1 1.442(5) . ?
Cl1 O2' 1.447(7) . ?
Cl1 O4' 1.489(8) . ?
Cl1 O1' 1.525(8) . ?
Cl1 O3 1.534(4) . ?
