#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/01/4320138.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_4320138
loop_
_publ_author_name
'Margarita López-Torres'
'Alberto Fernández'
'Jesús J. Fernández'
'Antonio Suárez'
'M Teresa Pereira'
'Juan M. Ortigueira'
'José M. Vila'
'H. Adams'
_publ_contact_author_address
;
      Departamento de Quimica Inorganica
      Universidad de Santiago de Compostela
      E-15076 Santiago de Compostela
      SPAIN
;
_publ_contact_author_name        'Dr. Jose M. Vila'
_publ_section_title
;
 Mono- and Dinuclear Five-coordinate Cyclometalated Palladium(II)
 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4583
_journal_page_last               4587
_journal_paper_doi               10.1021/ic001094g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C88 H92 Cl2 N2 O8 P6 Pd2'
_chemical_formula_weight         1775.16
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.52940(10)
_cell_length_b                   22.3588(5)
_cell_length_c                   16.0706(3)
_cell_measurement_reflns_used    149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.57
_cell_volume                     4102.46(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'siemens CCD SMART'
_diffrn_measurement_method       'ω 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28093
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0473
_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)+(0.0479P)²+3.1303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                7261
_reflns_number_total             10137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001094g_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4320138
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 0.40403(2) 0.030358(11) 0.289921(13) 0.03202(8) Uani 1 1 d . . .
P1 P 0.20939(7) 0.03166(4) 0.31142(5) 0.03747(19) Uani 1 1 d . . .
P2 P 0.50751(9) -0.04680(4) 0.23879(5) 0.0407(2) Uani 1 1 d . . .
P3 P 0.32850(8) 0.04625(4) 0.14831(5) 0.0399(2) Uani 1 1 d . . .
N1 N 0.5160(2) 0.11370(12) 0.33840(16) 0.0374(6) Uani 1 1 d . . .
C1 C 0.4578(3) 0.00768(14) 0.41274(18) 0.0327(6) Uani 1 1 d . . .
C2 C 0.5662(3) 0.04384(14) 0.54512(19) 0.0360(7) Uani 1 1 d . . .
H2 H 0.6107 0.0738 0.5743 0.043 Uiso 1 1 calc R . .
C3 C 0.5250(3) 0.05224(14) 0.45926(18) 0.0327(6) Uani 1 1 d . . .
C4 C 0.5537(3) 0.10609(15) 0.4165(2) 0.0386(7) Uani 1 1 d . . .
H4 H 0.5997 0.1354 0.4459 0.046 Uiso 1 1 calc R . .
C5 C 0.5456(3) 0.16816(16) 0.2934(2) 0.0473(8) Uani 1 1 d . . .
H5 H 0.5514 0.1550 0.2360 0.057 Uiso 1 1 calc R . .
C6 C 0.4466(4) 0.21218(18) 0.2852(3) 0.0636(11) Uani 1 1 d . . .
H6A H 0.4334 0.2250 0.3408 0.076 Uiso 1 1 calc R . .
H6B H 0.3758 0.1927 0.2587 0.076 Uiso 1 1 calc R . .
C7 C 0.4710(4) 0.2669(2) 0.2335(3) 0.0766(14) Uani 1 1 d . . .
H7A H 0.4683 0.2552 0.1752 0.092 Uiso 1 1 calc R . .
H7B H 0.4098 0.2963 0.2365 0.092 Uiso 1 1 calc R . .
C8 C 0.5869(5) 0.2948(2) 0.2630(4) 0.0851(16) Uani 1 1 d . . .
H8A H 0.5849 0.3130 0.3176 0.102 Uiso 1 1 calc R . .
H8B H 0.6018 0.3262 0.2242 0.102 Uiso 1 1 calc R . .
C9 C 0.6846(4) 0.2501(2) 0.2695(4) 0.0819(16) Uani 1 1 d . . .
H9A H 0.7571 0.2692 0.2935 0.098 Uiso 1 1 calc R . .
H9B H 0.6940 0.2361 0.2137 0.098 Uiso 1 1 calc R . .
C10 C 0.6607(4) 0.1967(2) 0.3240(3) 0.0766(14) Uani 1 1 d . . .
H10A H 0.7227 0.1675 0.3236 0.092 Uiso 1 1 calc R . .
H10B H 0.6610 0.2100 0.3815 0.092 Uiso 1 1 calc R . .
C11 C 0.4124(4) -0.07070(17) 0.1429(2) 0.0515(9) Uani 1 1 d . . .
H11A H 0.4531 -0.0997 0.1127 0.062 Uiso 1 1 calc R . .
H11B H 0.3422 -0.0895 0.1578 0.062 Uiso 1 1 calc R . .
C12 C 0.3791(3) -0.01630(18) 0.0873(2) 0.0520(10) Uani 1 1 d . . .
H12A H 0.3174 -0.0273 0.0425 0.062 Uiso 1 1 calc R . .
H12B H 0.4465 -0.0035 0.0618 0.062 Uiso 1 1 calc R . .
C13 C 0.1683(3) 0.0394(2) 0.1388(2) 0.0532(10) Uani 1 1 d . . .
H13A H 0.1336 0.0789 0.1385 0.064 Uiso 1 1 calc R . .
H13B H 0.1390 0.0200 0.0860 0.064 Uiso 1 1 calc R . .
C14 C 0.1329(3) 0.00304(19) 0.2117(2) 0.0495(9) Uani 1 1 d . . .
H14A H 0.1527 -0.0387 0.2052 0.059 Uiso 1 1 calc R . .
H14B H 0.0489 0.0058 0.2116 0.059 Uiso 1 1 calc R . .
C15 C 0.5401(5) -0.11386(19) 0.3012(3) 0.0806(15) Uani 1 1 d DU . .
C16 C 0.6508(7) -0.1200(3) 0.3486(3) 0.118(2) Uani 1 1 d DU . .
H16 H 0.7079 -0.0914 0.3434 0.141 Uiso 1 1 calc R . .
C17 C 0.6774(10) -0.1677(4) 0.4029(4) 0.182(4) Uani 1 1 d DU . .
H17 H 0.7510 -0.1724 0.4342 0.219 Uiso 1 1 calc R . .
C18 C 0.5875(12) -0.2080(4) 0.4077(6) 0.213(5) Uani 1 1 d DU . .
H18 H 0.6031 -0.2399 0.4448 0.256 Uiso 1 1 calc R . .
C19 C 0.4780(12) -0.2051(4) 0.3629(5) 0.201(4) Uani 1 1 d DU . .
H19 H 0.4221 -0.2344 0.3680 0.241 Uiso 1 1 calc R . .
C20 C 0.4532(8) -0.1551(2) 0.3079(4) 0.137(2) Uani 1 1 d DU . .
H20 H 0.3793 -0.1504 0.2770 0.164 Uiso 1 1 calc R . .
C21 C 0.6436(3) -0.03125(18) 0.1976(2) 0.0452(8) Uani 1 1 d . . .
C22 C 0.6833(3) 0.0273(2) 0.1979(3) 0.0565(10) Uani 1 1 d . . .
H22 H 0.6475 0.0566 0.2265 0.068 Uiso 1 1 calc R . .
C23 C 0.7773(4) 0.0425(3) 0.1553(3) 0.0726(13) Uani 1 1 d . . .
H23 H 0.8018 0.0820 0.1535 0.087 Uiso 1 1 calc R . .
C24 C 0.8329(4) -0.0016(3) 0.1160(3) 0.0787(15) Uani 1 1 d . . .
H24 H 0.8952 0.0084 0.0876 0.094 Uiso 1 1 calc R . .
C25 C 0.7973(4) -0.0601(3) 0.1183(3) 0.0743(14) Uani 1 1 d . . .
H25 H 0.8375 -0.0899 0.0936 0.089 Uiso 1 1 calc R . .
C26 C 0.7017(4) -0.0747(2) 0.1574(2) 0.0624(11) Uani 1 1 d . . .
H26 H 0.6759 -0.1141 0.1568 0.075 Uiso 1 1 calc R . .
C27 C 0.1587(3) -0.01502(17) 0.3920(2) 0.0454(8) Uani 1 1 d . . .
C28 C 0.1738(4) 0.0036(2) 0.4742(3) 0.0604(10) Uani 1 1 d . . .
H28 H 0.2056 0.0412 0.4880 0.072 Uiso 1 1 calc R . .
C29 C 0.1420(5) -0.0332(2) 0.5372(3) 0.0766(14) Uani 1 1 d . . .
H29 H 0.1513 -0.0198 0.5926 0.092 Uiso 1 1 calc R . .
C30 C 0.0973(5) -0.0885(3) 0.5184(4) 0.0852(16) Uani 1 1 d . . .
H30 H 0.0769 -0.1130 0.5607 0.102 Uiso 1 1 calc R . .
C31 C 0.0825(6) -0.1079(3) 0.4370(4) 0.0993(19) Uani 1 1 d . . .
H31 H 0.0524 -0.1459 0.4242 0.119 Uiso 1 1 calc R . .
C32 C 0.1118(5) -0.0716(2) 0.3736(3) 0.0778(14) Uani 1 1 d . . .
H32 H 0.1002 -0.0850 0.3183 0.093 Uiso 1 1 calc R . .
C33 C 0.1444(3) 0.10505(17) 0.3240(2) 0.0448(8) Uani 1 1 d . . .
C34 C 0.2093(4) 0.14781(19) 0.3722(3) 0.0623(11) Uani 1 1 d . . .
H34 H 0.2831 0.1381 0.4000 0.075 Uiso 1 1 calc R . .
C35 C 0.1652(5) 0.2053(2) 0.3794(4) 0.0851(16) Uani 1 1 d . . .
H35 H 0.2083 0.2335 0.4133 0.102 Uiso 1 1 calc R . .
C36 C 0.0586(6) 0.2200(2) 0.3364(4) 0.0894(19) Uani 1 1 d . . .
H36 H 0.0300 0.2587 0.3398 0.107 Uiso 1 1 calc R . .
C37 C -0.0059(5) 0.1787(3) 0.2886(4) 0.0881(17) Uani 1 1 d . . .
H37 H -0.0785 0.1892 0.2596 0.106 Uiso 1 1 calc R . .
C38 C 0.0353(4) 0.1207(2) 0.2826(3) 0.0686(12) Uani 1 1 d . . .
H38 H -0.0104 0.0924 0.2507 0.082 Uiso 1 1 calc R . .
C39 C 0.3560(3) 0.11274(17) 0.0884(2) 0.0467(9) Uani 1 1 d . . .
C40 C 0.2717(4) 0.1563(2) 0.0664(3) 0.0680(12) Uani 1 1 d . . .
H40 H 0.1969 0.1515 0.0808 0.082 Uiso 1 1 calc R . .
C41 C 0.2981(6) 0.2065(2) 0.0234(3) 0.0915(17) Uani 1 1 d . . .
H41 H 0.2404 0.2352 0.0093 0.110 Uiso 1 1 calc R . .
C42 C 0.4055(6) 0.2153(2) 0.0010(3) 0.0844(16) Uani 1 1 d . . .
H42 H 0.4212 0.2495 -0.0285 0.101 Uiso 1 1 calc R . .
C43 C 0.4919(5) 0.1728(2) 0.0224(3) 0.0711(13) Uani 1 1 d . . .
H43 H 0.5663 0.1784 0.0077 0.085 Uiso 1 1 calc R . .
C44 C 0.4672(4) 0.12192(19) 0.0660(2) 0.0557(10) Uani 1 1 d . . .
H44 H 0.5255 0.0936 0.0805 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.1030(5) -0.1405(2) 0.0461(3) 0.0662(10) Uani 0.641(8) 1 d PD A 1
O3 O 0.1473(7) -0.1408(3) 0.1317(4) 0.128(3) Uani 0.641(8) 1 d PD A 1
O1 O 0.0122(4) -0.1822(2) 0.0352(3) 0.1387(19) Uani 1 1 d D . .
O2 O 0.1986(5) -0.1548(2) 0.0077(4) 0.157(2) Uani 1 1 d D . .
O4 O 0.0659(5) -0.0820(2) 0.0341(4) 0.155(2) Uani 1 1 d D . .
Cl1' Cl 0.0947(10) -0.1406(5) 0.0149(5) 0.0642(16) Uani 0.359(8) 1 d PD A 2
O3' O 0.0555(12) -0.1374(6) -0.0681(7) 0.120(5) Uani 0.359(8) 1 d PD 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'
P P 0.1023 0.0942 '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 P2 93.20(9) . . ?
C1 Pd1 P1 91.66(9) . . ?
P2 Pd1 P1 128.35(3) . . ?
C1 Pd1 N1 78.29(11) . . ?
P2 Pd1 N1 115.12(7) . . ?
P1 Pd1 N1 116.21(7) . . ?
C1 Pd1 P3 173.26(9) . . ?
P2 Pd1 P3 84.75(3) . . ?
P1 Pd1 P3 84.63(3) . . ?
N1 Pd1 P3 108.40(7) . . ?
C27 P1 C33 104.98(16) . . ?
C27 P1 C14 104.99(18) . . ?
C33 P1 C14 104.80(18) . . ?
C27 P1 Pd1 120.77(12) . . ?
C33 P1 Pd1 116.66(12) . . ?
C14 P1 Pd1 102.90(12) . . ?
C15 P2 C21 103.7(2) . . ?
C15 P2 C11 106.0(2) . . ?
C21 P2 C11 101.22(17) . . ?
C15 P2 Pd1 119.83(14) . . ?
C21 P2 Pd1 120.03(13) . . ?
C11 P2 Pd1 103.71(13) . . ?
C39 P3 C13 105.67(18) . . ?
C39 P3 C12 104.23(17) . . ?
C13 P3 C12 106.27(19) . . ?
C39 P3 Pd1 124.57(12) . . ?
C13 P3 Pd1 107.53(12) . . ?
C12 P3 Pd1 107.33(12) . . ?
C4 N1 C5 121.2(3) . . ?
C4 N1 Pd1 108.5(2) . . ?
C5 N1 Pd1 130.3(2) . . ?
C2 C1 C3 117.5(3) 3_656 . ?
C2 C1 Pd1 128.6(2) 3_656 . ?
C3 C1 Pd1 114.0(2) . . ?
C1 C2 C3 121.9(3) 3_656 . ?
C2 C3 C1 120.7(3) . . ?
C2 C3 C4 120.6(3) . . ?
C1 C3 C4 118.7(3) . . ?
N1 C4 C3 120.5(3) . . ?
N1 C5 C10 116.4(3) . . ?
N1 C5 C6 111.1(3) . . ?
C10 C5 C6 112.3(4) . . ?
C5 C6 C7 112.3(4) . . ?
C8 C7 C6 112.8(4) . . ?
C7 C8 C9 112.0(4) . . ?
C8 C9 C10 111.6(4) . . ?
C5 C10 C9 111.6(4) . . ?
C12 C11 P2 109.3(3) . . ?
C11 C12 P3 111.4(2) . . ?
C14 C13 P3 110.7(2) . . ?
C13 C14 P1 109.7(3) . . ?
C20 C15 C16 120.7(6) . . ?
C20 C15 P2 120.0(5) . . ?
C16 C15 P2 119.1(4) . . ?
C17 C16 C15 121.6(8) . . ?
C18 C17 C16 115.7(9) . . ?
C19 C18 C17 125.8(9) . . ?
C18 C19 C20 117.0(10) . . ?
C15 C20 C19 119.1(8) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 P2 118.7(3) . . ?
C26 C21 P2 122.1(3) . . ?
C21 C22 C23 120.2(4) . . ?
C24 C23 C22 119.5(5) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 C26 119.8(4) . . ?
C25 C26 C21 120.9(5) . . ?
C28 C27 C32 118.3(4) . . ?
C28 C27 P1 120.0(3) . . ?
C32 C27 P1 121.5(3) . . ?
C27 C28 C29 120.6(4) . . ?
C30 C29 C28 120.4(5) . . ?
C29 C30 C31 119.8(5) . . ?
C30 C31 C32 120.5(5) . . ?
C31 C32 C27 120.4(5) . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 P1 119.0(3) . . ?
C38 C33 P1 122.2(3) . . ?
C33 C34 C35 120.6(5) . . ?
C36 C35 C34 119.6(5) . . ?
C37 C36 C35 120.4(5) . . ?
C36 C37 C38 120.7(5) . . ?
C33 C38 C37 119.9(5) . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 P3 122.7(3) . . ?
C44 C39 P3 119.3(3) . . ?
C41 C40 C39 120.3(5) . . ?
C42 C41 C40 122.0(5) . . ?
C41 C42 C43 119.1(5) . . ?
C42 C43 C44 119.9(5) . . ?
C43 C44 C39 120.8(4) . . ?
O2 Cl1 O4 114.2(5) . . ?
O2 Cl1 O1 115.1(5) . . ?
O4 Cl1 O1 113.8(5) . . ?
O2 Cl1 O3 103.5(6) . . ?
O4 Cl1 O3 101.8(5) . . ?
O1 Cl1 O3 106.6(5) . . ?
Cl1 O1 Cl1' 20.4(3) . . ?
Cl1' O2 Cl1 21.1(4) . . ?
Cl1 O4 Cl1' 20.6(3) . . ?
O2 Cl1' O3' 96.6(9) . . ?
O2 Cl1' O4 121.0(9) . . ?
O3' Cl1' O4 96.4(9) . . ?
O2 Cl1' O1 122.6(8) . . ?
O3' Cl1' O1 96.9(9) . . ?
O4 Cl1' O1 112.5(8) . . ?
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 2.049(3) . ?
Pd1 P2 2.3124(9) . ?
Pd1 P1 2.3176(9) . ?
Pd1 N1 2.338(3) . ?
Pd1 P3 2.3478(8) . ?
P1 C27 1.822(4) . ?
P1 C33 1.827(4) . ?
P1 C14 1.834(3) . ?
P2 C15 1.814(4) . ?
P2 C21 1.820(4) . ?
P2 C11 1.842(4) . ?
P3 C39 1.823(4) . ?
P3 C13 1.838(4) . ?
P3 C12 1.849(4) . ?
N1 C4 1.281(4) . ?
N1 C5 1.480(4) . ?
C1 C2 1.383(4) 3_656 ?
C1 C3 1.411(4) . ?
C2 C1 1.383(4) 3_656 ?
C2 C3 1.408(4) . ?
C3 C4 1.447(4) . ?
C5 C10 1.493(6) . ?
C5 C6 1.499(5) . ?
C6 C7 1.526(6) . ?
C7 C8 1.492(7) . ?
C8 C9 1.499(7) . ?
C9 C10 1.527(6) . ?
C11 C12 1.526(5) . ?
C13 C14 1.528(5) . ?
C15 C20 1.376(7) . ?
C15 C16 1.398(8) . ?
C16 C17 1.385(7) . ?
C17 C18 1.383(11) . ?
C18 C19 1.366(11) . ?
C19 C20 1.430(9) . ?
C21 C22 1.386(5) . ?
C21 C26 1.389(5) . ?
C22 C23 1.402(6) . ?
C23 C24 1.376(7) . ?
C24 C25 1.374(8) . ?
C25 C26 1.381(6) . ?
C27 C28 1.374(5) . ?
C27 C32 1.391(6) . ?
C28 C29 1.393(6) . ?
C29 C30 1.357(7) . ?
C30 C31 1.367(8) . ?
C31 C32 1.381(7) . ?
C33 C34 1.383(6) . ?
C33 C38 1.384(5) . ?
C34 C35 1.393(6) . ?
C35 C36 1.364(8) . ?
C36 C37 1.356(8) . ?
C37 C38 1.388(7) . ?
C39 C40 1.386(5) . ?
C39 C44 1.395(5) . ?
C40 C41 1.374(7) . ?
C41 C42 1.351(8) . ?
C42 C43 1.385(7) . ?
C43 C44 1.386(6) . ?
Cl1 O2 1.373(7) . ?
Cl1 O4 1.382(7) . ?
Cl1 O1 1.394(6) . ?
Cl1 O3 1.399(8) . ?
O1 Cl1' 1.401(11) . ?
O2 Cl1' 1.261(12) . ?
O4 Cl1' 1.396(11) . ?
Cl1' O3' 1.349(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 P1 C27 -28.09(17) . . . . ?
P2 Pd1 P1 C27 67.31(15) . . . . ?
N1 Pd1 P1 C27 -105.85(16) . . . . ?
P3 Pd1 P1 C27 146.27(15) . . . . ?
C1 Pd1 P1 C33 101.37(16) . . . . ?
P2 Pd1 P1 C33 -163.23(13) . . . . ?
N1 Pd1 P1 C33 23.60(15) . . . . ?
P3 Pd1 P1 C33 -84.27(13) . . . . ?
C1 Pd1 P1 C14 -144.53(17) . . . . ?
P2 Pd1 P1 C14 -49.13(15) . . . . ?
N1 Pd1 P1 C14 137.71(16) . . . . ?
P3 Pd1 P1 C14 29.83(14) . . . . ?
C1 Pd1 P2 C15 26.3(2) . . . . ?
P1 Pd1 P2 C15 -68.4(2) . . . . ?
N1 Pd1 P2 C15 104.8(2) . . . . ?
P3 Pd1 P2 C15 -147.3(2) . . . . ?
C1 Pd1 P2 C21 -104.00(15) . . . . ?
P1 Pd1 P2 C21 161.34(12) . . . . ?
N1 Pd1 P2 C21 -25.43(15) . . . . ?
P3 Pd1 P2 C21 82.44(13) . . . . ?
C1 Pd1 P2 C11 144.14(16) . . . . ?
P1 Pd1 P2 C11 49.48(14) . . . . ?
N1 Pd1 P2 C11 -137.29(15) . . . . ?
P3 Pd1 P2 C11 -29.41(13) . . . . ?
C1 Pd1 P3 C39 173.2(8) . . . . ?
P2 Pd1 P3 C39 -114.22(15) . . . . ?
P1 Pd1 P3 C39 116.40(15) . . . . ?
N1 Pd1 P3 C39 0.54(17) . . . . ?
C1 Pd1 P3 C13 49.0(8) . . . . ?
P2 Pd1 P3 C13 121.61(15) . . . . ?
P1 Pd1 P3 C13 -7.77(15) . . . . ?
N1 Pd1 P3 C13 -123.63(16) . . . . ?
C1 Pd1 P3 C12 -65.0(8) . . . . ?
P2 Pd1 P3 C12 7.63(14) . . . . ?
P1 Pd1 P3 C12 -121.75(14) . . . . ?
N1 Pd1 P3 C12 122.39(16) . . . . ?
C1 Pd1 N1 C4 -1.5(2) . . . . ?
P2 Pd1 N1 C4 -89.6(2) . . . . ?
P1 Pd1 N1 C4 84.5(2) . . . . ?
P3 Pd1 N1 C4 177.6(2) . . . . ?
C1 Pd1 N1 C5 178.1(3) . . . . ?
P2 Pd1 N1 C5 90.0(3) . . . . ?
P1 Pd1 N1 C5 -95.9(3) . . . . ?
P3 Pd1 N1 C5 -2.8(3) . . . . ?
P2 Pd1 C1 C2 -64.7(3) . . . 3_656 ?
P1 Pd1 C1 C2 63.9(3) . . . 3_656 ?
N1 Pd1 C1 C2 -179.7(3) . . . 3_656 ?
P3 Pd1 C1 C2 7.5(10) . . . 3_656 ?
P2 Pd1 C1 C3 117.4(2) . . . . ?
P1 Pd1 C1 C3 -114.0(2) . . . . ?
N1 Pd1 C1 C3 2.4(2) . . . . ?
P3 Pd1 C1 C3 -170.5(6) . . . . ?
C1 C2 C3 C1 -0.4(5) 3_656 . . . ?
C1 C2 C3 C4 -178.7(3) 3_656 . . . ?
C2 C1 C3 C2 0.4(5) 3_656 . . . ?
Pd1 C1 C3 C2 178.6(2) . . . . ?
C2 C1 C3 C4 178.7(3) 3_656 . . . ?
Pd1 C1 C3 C4 -3.1(4) . . . . ?
C5 N1 C4 C3 -179.3(3) . . . . ?
Pd1 N1 C4 C3 0.3(4) . . . . ?
C2 C3 C4 N1 -179.9(3) . . . . ?
C1 C3 C4 N1 1.8(5) . . . . ?
C4 N1 C5 C10 30.3(5) . . . . ?
Pd1 N1 C5 C10 -149.3(3) . . . . ?
C4 N1 C5 C6 -99.9(4) . . . . ?
Pd1 N1 C5 C6 80.5(4) . . . . ?
N1 C5 C6 C7 -175.9(4) . . . . ?
C10 C5 C6 C7 51.8(5) . . . . ?
C5 C6 C7 C8 -50.9(6) . . . . ?
C6 C7 C8 C9 52.2(6) . . . . ?
C7 C8 C9 C10 -54.0(6) . . . . ?
N1 C5 C10 C9 176.5(4) . . . . ?
C6 C5 C10 C9 -53.9(6) . . . . ?
C8 C9 C10 C5 54.9(6) . . . . ?
C15 P2 C11 C12 179.1(3) . . . . ?
C21 P2 C11 C12 -73.0(3) . . . . ?
Pd1 P2 C11 C12 52.0(3) . . . . ?
P2 C11 C12 P3 -48.0(3) . . . . ?
C39 P3 C12 C11 155.6(3) . . . . ?
C13 P3 C12 C11 -93.1(3) . . . . ?
Pd1 P3 C12 C11 21.7(3) . . . . ?
C39 P3 C13 C14 -156.9(3) . . . . ?
C12 P3 C13 C14 92.8(3) . . . . ?
Pd1 P3 C13 C14 -21.9(3) . . . . ?
P3 C13 C14 P1 49.1(3) . . . . ?
C27 P1 C14 C13 179.7(3) . . . . ?
C33 P1 C14 C13 69.3(3) . . . . ?
Pd1 P1 C14 C13 -53.1(3) . . . . ?
C21 P2 C15 C20 -147.8(4) . . . . ?
C11 P2 C15 C20 -41.6(4) . . . . ?
Pd1 P2 C15 C20 75.1(4) . . . . ?
C21 P2 C15 C16 38.4(4) . . . . ?
C11 P2 C15 C16 144.5(4) . . . . ?
Pd1 P2 C15 C16 -98.8(4) . . . . ?
C20 C15 C16 C17 0.6(8) . . . . ?
P2 C15 C16 C17 174.4(5) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C16 C17 C18 C19 1.3(17) . . . . ?
C17 C18 C19 C20 -1.8(18) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
P2 C15 C20 C19 -174.8(5) . . . . ?
C18 C19 C20 C15 1.6(12) . . . . ?
C15 P2 C21 C22 -136.9(3) . . . . ?
C11 P2 C21 C22 113.4(3) . . . . ?
Pd1 P2 C21 C22 0.2(3) . . . . ?
C15 P2 C21 C26 50.6(3) . . . . ?
C11 P2 C21 C26 -59.2(3) . . . . ?
Pd1 P2 C21 C26 -172.4(3) . . . . ?
C26 C21 C22 C23 2.7(6) . . . . ?
P2 C21 C22 C23 -170.1(3) . . . . ?
C21 C22 C23 C24 -2.7(6) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C26 2.7(7) . . . . ?
C24 C25 C26 C21 -2.7(6) . . . . ?
C22 C21 C26 C25 0.0(6) . . . . ?
P2 C21 C26 C25 172.5(3) . . . . ?
C33 P1 C27 C28 -52.5(4) . . . . ?
C14 P1 C27 C28 -162.7(3) . . . . ?
Pd1 P1 C27 C28 81.9(3) . . . . ?
C33 P1 C27 C32 132.1(4) . . . . ?
C14 P1 C27 C32 21.8(4) . . . . ?
Pd1 P1 C27 C32 -93.5(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
P1 C27 C28 C29 -176.1(3) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C27 1.1(9) . . . . ?
C28 C27 C32 C31 -0.6(7) . . . . ?
P1 C27 C32 C31 175.0(4) . . . . ?
C27 P1 C33 C34 95.1(3) . . . . ?
C14 P1 C33 C34 -154.5(3) . . . . ?
Pd1 P1 C33 C34 -41.5(3) . . . . ?
C27 P1 C33 C38 -89.3(3) . . . . ?
C14 P1 C33 C38 21.1(4) . . . . ?
Pd1 P1 C33 C38 134.1(3) . . . . ?
C38 C33 C34 C35 0.6(6) . . . . ?
P1 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C36 -2.1(7) . . . . ?
C34 C35 C36 C37 1.8(8) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C34 C33 C38 C37 1.2(6) . . . . ?
P1 C33 C38 C37 -174.5(4) . . . . ?
C36 C37 C38 C33 -1.5(8) . . . . ?
C13 P3 C39 C40 18.3(4) . . . . ?
C12 P3 C39 C40 130.1(3) . . . . ?
Pd1 P3 C39 C40 -106.7(3) . . . . ?
C13 P3 C39 C44 -164.2(3) . . . . ?
C12 P3 C39 C44 -52.4(3) . . . . ?
Pd1 P3 C39 C44 70.8(3) . . . . ?
C44 C39 C40 C41 0.5(6) . . . . ?
P3 C39 C40 C41 178.0(4) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C40 C41 C42 C43 -0.5(9) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C40 C39 C44 C43 -0.6(6) . . . . ?
P3 C39 C44 C43 -178.2(3) . . . . ?
O2 Cl1 O1 Cl1' -58.4(17) . . . . ?
O4 Cl1 O1 Cl1' 76.1(18) . . . . ?
O3 Cl1 O1 Cl1' -173(2) . . . . ?
O4 Cl1 O2 Cl1' -68.0(18) . . . . ?
O1 Cl1 O2 Cl1' 66.3(17) . . . . ?
O3 Cl1 O2 Cl1' -178(2) . . . . ?
O2 Cl1 O4 Cl1' 59.3(18) . . . . ?
O1 Cl1 O4 Cl1' -75.6(18) . . . . ?
O3 Cl1 O4 Cl1' 170(2) . . . . ?
Cl1 O2 Cl1' O3' 179(2) . . . . ?
Cl1 O2 Cl1' O4 77.5(17) . . . . ?
Cl1 O2 Cl1' O1 -78.5(18) . . . . ?
Cl1 O4 Cl1' O2 -85.5(19) . . . . ?
Cl1 O4 Cl1' O3' 173(2) . . . . ?
Cl1 O4 Cl1' O1 72.7(17) . . . . ?
Cl1 O1 Cl1' O2 85.7(19) . . . . ?
Cl1 O1 Cl1' O3' -172(2) . . . . ?
Cl1 O1 Cl1' O4 -72.1(17) . . . . ?
