#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007853.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_7007853
loop_
_publ_author_name
'Cavell, Kingsley J.'
'Elliott, Mark C.'
'Nielsen, David J.'
'Paine, James S.'
_publ_section_title
;
 Chiral N-heterocyclic carbene ligands based on a biisoquinoline
 template
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              4922
_journal_paper_doi               10.1039/B611647G
_journal_year                    2006
_chemical_formula_sum            'C44 H49 I2 N4 O1.5 Pd'
_chemical_formula_weight         1018.07
_chemical_name_common            'Complex 5'
_chemical_name_systematic
;
Complex 5
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.433(1)
_cell_angle_beta                 99.417(1)
_cell_angle_gamma                111.286(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4100(3)
_cell_length_b                   12.7960(3)
_cell_length_c                   15.1290(4)
_cell_measurement_reflns_used    25404
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     2131.48(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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    'Dirdif-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32768
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.7614
_exptl_absorpt_correction_T_min  0.6998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0524
_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)+(0.0605P)²+6.3363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                5722
_reflns_number_total             8678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B611647G.txt
_cod_data_source_block           611609
_cod_original_formula_sum        'C44 H49 I2 N4 O1.50 Pd'
_cod_database_code               7007853
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
C1 C -0.0734(6) -0.1430(5) 0.1341(5) 0.0255(15) Uani 1 1 d . . .
C2 C -0.0668(7) -0.0226(6) 0.2845(5) 0.0400(19) Uani 1 1 d . . .
H2A H -0.0246 -0.0653 0.3132 0.048 Uiso 1 1 calc R . .
H2B H -0.1332 -0.0256 0.3138 0.048 Uiso 1 1 calc R . .
C3 C 0.0178(7) 0.1012(6) 0.3004(5) 0.046(2) Uani 1 1 d . . .
H3A H 0.0938 0.1030 0.2868 0.056 Uiso 1 1 calc R . .
H3B H 0.0356 0.1419 0.3667 0.056 Uiso 1 1 calc R . .
C4 C -0.0304(6) 0.1652(6) 0.2415(5) 0.0333(17) Uani 1 1 d . . .
C5 C 0.0177(6) 0.2872(6) 0.2676(5) 0.0386(18) Uani 1 1 d . . .
H5 H 0.0813 0.3283 0.3218 0.046 Uiso 1 1 calc R . .
C6 C -0.0253(6) 0.3482(6) 0.2163(5) 0.0363(18) Uani 1 1 d . . .
H6 H 0.0061 0.4306 0.2365 0.044 Uiso 1 1 calc R . .
C7 C -0.1142(7) 0.2898(6) 0.1355(5) 0.0345(17) Uani 1 1 d . . .
H7 H -0.1421 0.3319 0.0986 0.041 Uiso 1 1 calc R . .
C8 C -0.1633(6) 0.1682(6) 0.1079(5) 0.0287(15) Uani 1 1 d . . .
H8 H -0.2255 0.1277 0.0527 0.034 Uiso 1 1 calc R . .
C9 C -0.1210(6) 0.1060(5) 0.1615(5) 0.0252(15) Uani 1 1 d . . .
C10 C -0.1824(6) -0.0269(5) 0.1333(5) 0.0265(15) Uani 1 1 d . . .
H10 H -0.2639 -0.0517 0.1450 0.032 Uiso 1 1 calc R . .
C11 C -0.1926(5) -0.0866(5) 0.0326(4) 0.0232(14) Uani 1 1 d . . .
H11 H -0.1565 -0.0259 0.0003 0.028 Uiso 1 1 calc R . .
C12 C -0.3193(6) -0.1678(5) -0.0255(5) 0.0267(15) Uani 1 1 d . . .
C13 C -0.4090(6) -0.1283(6) -0.0336(5) 0.0356(17) Uani 1 1 d . . .
H13 H -0.3919 -0.0507 -0.0018 0.043 Uiso 1 1 calc R . .
C14 C -0.5230(7) -0.1987(7) -0.0868(5) 0.0414(19) Uani 1 1 d . . .
H14 H -0.5840 -0.1703 -0.0900 0.050 Uiso 1 1 calc R . .
C15 C -0.5479(7) -0.3091(7) -0.1348(6) 0.046(2) Uani 1 1 d . . .
H15 H -0.6257 -0.3572 -0.1730 0.056 Uiso 1 1 calc R . .
C16 C -0.4598(7) -0.3501(6) -0.1277(5) 0.043(2) Uani 1 1 d . . .
H16 H -0.4786 -0.4279 -0.1600 0.052 Uiso 1 1 calc R . .
C17 C -0.3432(6) -0.2811(6) -0.0743(5) 0.0326(16) Uani 1 1 d . . .
C18 C -0.2488(7) -0.3296(6) -0.0684(5) 0.0417(19) Uani 1 1 d . . .
H18A H -0.2583 -0.3782 -0.1304 0.050 Uiso 1 1 calc R . .
H18B H -0.2611 -0.3803 -0.0254 0.050 Uiso 1 1 calc R . .
C19 C -0.1227(6) -0.2363(6) -0.0350(5) 0.0336(17) Uani 1 1 d . . .
H19A H -0.0656 -0.2714 -0.0185 0.040 Uiso 1 1 calc R . .
H19B H -0.1015 -0.1985 -0.0850 0.040 Uiso 1 1 calc R . .
C20 C 0.1463(6) -0.2806(5) 0.2459(5) 0.0242(14) Uani 1 1 d . . .
C21 C 0.1533(6) -0.4108(6) 0.1059(5) 0.0308(16) Uani 1 1 d . . .
H21A H 0.0886 -0.3944 0.0719 0.037 Uiso 1 1 calc R . .
H21B H 0.1294 -0.4960 0.0894 0.037 Uiso 1 1 calc R . .
C22 C 0.2674(6) -0.3521(6) 0.0789(5) 0.0336(17) Uani 1 1 d . . .
H22A H 0.2777 -0.2719 0.0778 0.040 Uiso 1 1 calc R . .
H22B H 0.2615 -0.3944 0.0154 0.040 Uiso 1 1 calc R . .
C23 C 0.3762(6) -0.3476(5) 0.1452(5) 0.0266(15) Uani 1 1 d . . .
C24 C 0.4825(7) -0.3245(6) 0.1167(5) 0.0374(18) Uani 1 1 d . . .
H24 H 0.4847 -0.3121 0.0569 0.045 Uiso 1 1 calc R . .
C25 C 0.5838(7) -0.3194(6) 0.1736(6) 0.0397(18) Uani 1 1 d . . .
H25 H 0.6544 -0.3050 0.1523 0.048 Uiso 1 1 calc R . .
C26 C 0.5832(6) -0.3350(6) 0.2613(5) 0.0371(18) Uani 1 1 d . . .
H26 H 0.6531 -0.3313 0.3008 0.044 Uiso 1 1 calc R . .
C27 C 0.4788(6) -0.3564(6) 0.2911(5) 0.0304(16) Uani 1 1 d . . .
H27 H 0.4781 -0.3670 0.3516 0.036 Uiso 1 1 calc R . .
C28 C 0.3742(6) -0.3626(5) 0.2334(5) 0.0243(14) Uani 1 1 d . . .
C29 C 0.2625(5) -0.3885(5) 0.2680(4) 0.0219(14) Uani 1 1 d . . .
H29 H 0.2297 -0.4713 0.2707 0.026 Uiso 1 1 calc R . .
C30 C 0.2750(6) -0.3087(5) 0.3625(4) 0.0256(15) Uani 1 1 d . . .
H30 H 0.3608 -0.2541 0.3886 0.031 Uiso 1 1 calc R . .
C31 C 0.2310(6) -0.3672(6) 0.4356(5) 0.0327(16) Uani 1 1 d . . .
C32 C 0.2680(7) -0.4523(6) 0.4587(5) 0.0401(19) Uani 1 1 d . . .
H32 H 0.3158 -0.4776 0.4245 0.048 Uiso 1 1 calc R . .
C33 C 0.2362(8) -0.4999(7) 0.5304(6) 0.052(2) Uani 1 1 d . . .
H33 H 0.2616 -0.5577 0.5450 0.063 Uiso 1 1 calc R . .
C34 C 0.1673(9) -0.4632(9) 0.5807(7) 0.066(3) Uani 1 1 d . . .
H34 H 0.1463 -0.4948 0.6307 0.079 Uiso 1 1 calc R . .
C35 C 0.1294(9) -0.3809(9) 0.5582(6) 0.065(3) Uani 1 1 d . . .
H35 H 0.0809 -0.3574 0.5928 0.078 Uiso 1 1 calc R . .
C36 C 0.1595(7) -0.3304(7) 0.4863(5) 0.0423(19) Uani 1 1 d . . .
C37 C 0.1117(8) -0.2428(7) 0.4615(6) 0.049(2) Uani 1 1 d . . .
H37A H 0.0283 -0.2848 0.4234 0.059 Uiso 1 1 calc R . .
H37B H 0.1111 -0.1923 0.5191 0.059 Uiso 1 1 calc R . .
C38 C 0.1857(7) -0.1686(6) 0.4086(5) 0.0365(17) Uani 1 1 d . . .
H38A H 0.1431 -0.1249 0.3820 0.044 Uiso 1 1 calc R . .
H38B H 0.2628 -0.1119 0.4511 0.044 Uiso 1 1 calc R . .
N1 N -0.1137(5) -0.0768(4) 0.1861(4) 0.0275(13) Uani 1 1 d . . .
N2 N -0.1158(5) -0.1501(4) 0.0462(4) 0.0272(13) Uani 1 1 d . . .
N3 N 0.1716(4) -0.3678(4) 0.2057(4) 0.0252(12) Uani 1 1 d . . .
N4 N 0.2068(5) -0.2424(4) 0.3349(4) 0.0265(12) Uani 1 1 d . . .
Pd1 Pd 0.03564(4) -0.21591(4) 0.18664(3) 0.02231(14) Uani 1 1 d . . .
I1 I -0.14445(4) -0.39787(4) 0.19018(4) 0.03491(15) Uani 1 1 d . . .
I2 I 0.22025(4) -0.04190(4) 0.17811(3) 0.03281(15) Uani 1 1 d . . .
O1 O -0.3508(7) 0.0833(7) 0.2812(6) 0.096(2) Uiso 1 1 d . . .
C41 C -0.4843(8) -0.0168(7) 0.3888(6) 0.046(2) Uiso 1 1 d . . .
H41A H -0.5716 -0.0630 0.3726 0.055 Uiso 1 1 calc R . .
H41B H -0.4453 -0.0373 0.4415 0.055 Uiso 1 1 calc R . .
C39 C -0.4267(12) 0.1505(11) 0.3334(9) 0.103(4) Uiso 1 1 d . . .
H39A H -0.3762 0.2342 0.3610 0.123 Uiso 1 1 calc R . .
H39B H -0.4991 0.1419 0.2887 0.123 Uiso 1 1 calc R . .
C40 C -0.4582(12) 0.0912(10) 0.4052(9) 0.093(4) Uiso 1 1 d . . .
H40A H -0.3905 0.1302 0.4610 0.112 Uiso 1 1 calc R . .
H40B H -0.5272 0.1043 0.4216 0.112 Uiso 1 1 calc R . .
C42 C -0.4328(15) -0.0310(14) 0.3075(12) 0.139(6) Uiso 1 1 d . . .
H42A H -0.5000 -0.0787 0.2524 0.166 Uiso 1 1 calc R . .
H42B H -0.3846 -0.0766 0.3180 0.166 Uiso 1 1 calc R . .
O2 O 0.3129(9) -0.7320(8) 0.4754(7) 0.037(2) Uiso 0.50 1 d P . .
C43 C 0.2825(13) -0.8440(12) 0.4813(11) 0.038(3) Uiso 0.50 1 d P . .
H43A H 0.2539 -0.8957 0.4175 0.045 Uiso 0.50 1 calc PR . .
H43B H 0.3554 -0.8511 0.5120 0.045 Uiso 0.50 1 calc PR . .
C44 C 0.2060(10) -0.8790(9) 0.5233(8) 0.017(2) Uiso 0.50 1 d P . .
H44A H 0.2408 -0.8440 0.5901 0.026 Uiso 0.50 1 calc PR . .
H44B H 0.1762 -0.9638 0.5107 0.026 Uiso 0.50 1 calc PR . .
H44C H 0.1399 -0.8573 0.5029 0.026 Uiso 0.50 1 calc PR . .
C45 C 0.3912(12) -0.6902(11) 0.4343(9) 0.029(3) Uiso 0.50 1 d P . .
H45A H 0.4424 -0.7340 0.4380 0.035 Uiso 0.50 1 calc PR . .
H45B H 0.4415 -0.6099 0.4726 0.035 Uiso 0.50 1 calc PR . .
C46 C 0.3685(14) -0.6831(13) 0.3435(10) 0.039(4) Uiso 0.50 1 d P . .
H46A H 0.3527 -0.7578 0.3014 0.058 Uiso 0.50 1 calc PR . .
H46B H 0.4381 -0.6222 0.3344 0.058 Uiso 0.50 1 calc PR . .
H46C H 0.2988 -0.6642 0.3304 0.058 Uiso 0.50 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 0.0000 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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N2 C1 N1 107.8(5) . . ?
N2 C1 Pd1 128.2(5) . . ?
N1 C1 Pd1 124.0(5) . . ?
N1 C2 C3 109.9(6) . . ?
C2 C3 C4 113.0(6) . . ?
C9 C4 C5 119.1(6) . . ?
C9 C4 C3 121.1(6) . . ?
C5 C4 C3 119.8(6) . . ?
C6 C5 C4 121.3(7) . . ?
C5 C6 C7 119.9(6) . . ?
C6 C7 C8 119.8(7) . . ?
C7 C8 C9 120.1(6) . . ?
C4 C9 C8 119.7(6) . . ?
C4 C9 C10 121.2(6) . . ?
C8 C9 C10 118.9(6) . . ?
N1 C10 C9 111.0(5) . . ?
N1 C10 C11 102.0(5) . . ?
C9 C10 C11 115.9(5) . . ?
N2 C11 C12 111.8(5) . . ?
N2 C11 C10 101.7(5) . . ?
C12 C11 C10 115.9(5) . . ?
C13 C12 C17 119.4(6) . . ?
C13 C12 C11 120.3(6) . . ?
C17 C12 C11 120.2(6) . . ?
C12 C13 C14 121.5(7) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C16 119.5(7) . . ?
C15 C16 C17 122.1(7) . . ?
C16 C17 C12 117.5(7) . . ?
C16 C17 C18 120.5(6) . . ?
C12 C17 C18 122.0(6) . . ?
C17 C18 C19 113.1(6) . . ?
N2 C19 C18 108.9(6) . . ?
N4 C20 N3 107.9(5) . . ?
N4 C20 Pd1 124.5(4) . . ?
N3 C20 Pd1 127.6(5) . . ?
N3 C21 C22 109.3(5) . . ?
C21 C22 C23 112.4(6) . . ?
C28 C23 C24 119.2(6) . . ?
C28 C23 C22 122.1(6) . . ?
C24 C23 C22 118.7(6) . . ?
C25 C24 C23 121.4(7) . . ?
C24 C25 C26 120.3(7) . . ?
C25 C26 C27 119.1(7) . . ?
C26 C27 C28 121.3(7) . . ?
C23 C28 C27 118.8(6) . . ?
C23 C28 C29 121.8(6) . . ?
C27 C28 C29 119.4(6) . . ?
N3 C29 C28 110.5(5) . . ?
N3 C29 C30 101.5(5) . . ?
C28 C29 C30 116.1(5) . . ?
N4 C30 C31 111.5(5) . . ?
N4 C30 C29 101.9(5) . . ?
C31 C30 C29 117.1(5) . . ?
C32 C31 C36 119.2(7) . . ?
C32 C31 C30 120.5(6) . . ?
C36 C31 C30 120.1(6) . . ?
C33 C32 C31 121.1(8) . . ?
C34 C33 C32 119.8(8) . . ?
C35 C34 C33 119.8(8) . . ?
C34 C35 C36 122.3(9) . . ?
C35 C36 C31 117.8(8) . . ?
C35 C36 C37 120.6(8) . . ?
C31 C36 C37 121.6(7) . . ?
C38 C37 C36 112.0(6) . . ?
N4 C38 C37 109.2(6) . . ?
C1 N1 C2 126.0(6) . . ?
C1 N1 C10 114.0(5) . . ?
C2 N1 C10 116.8(5) . . ?
C1 N2 C19 126.7(5) . . ?
C1 N2 C11 114.1(5) . . ?
C19 N2 C11 116.8(5) . . ?
C20 N3 C21 125.1(5) . . ?
C20 N3 C29 113.5(5) . . ?
C21 N3 C29 117.4(5) . . ?
C20 N4 C38 126.4(5) . . ?
C20 N4 C30 114.1(5) . . ?
C38 N4 C30 117.0(5) . . ?
C20 Pd1 C1 176.6(3) . . ?
C20 Pd1 I2 89.13(17) . . ?
C1 Pd1 I2 89.90(17) . . ?
C20 Pd1 I1 88.95(17) . . ?
C1 Pd1 I1 92.17(17) . . ?
I2 Pd1 I1 176.72(3) . . ?
C42 O1 C39 86.3(9) . . ?
C40 C41 C42 99.0(10) . . ?
C40 C39 O1 104.0(10) . . ?
C41 C40 C39 119.1(11) . . ?
C41 C42 O1 119.0(11) . . ?
C45 O2 C43 119.2(11) . . ?
C44 C43 O2 115.8(13) . . ?
O2 C45 C46 124.8(13) . . ?
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
C1 N2 1.321(8) . ?
C1 N1 1.336(8) . ?
C1 Pd1 2.041(6) . ?
C2 N1 1.443(9) . ?
C2 C3 1.497(11) . ?
C3 C4 1.506(10) . ?
C4 C9 1.381(9) . ?
C4 C5 1.404(9) . ?
C5 C6 1.372(10) . ?
C6 C7 1.379(10) . ?
C7 C8 1.400(9) . ?
C8 C9 1.402(9) . ?
C9 C10 1.532(8) . ?
C10 N1 1.460(8) . ?
C10 C11 1.538(9) . ?
C11 N2 1.473(7) . ?
C11 C12 1.534(9) . ?
C12 C13 1.378(9) . ?
C12 C17 1.401(9) . ?
C13 C14 1.378(10) . ?
C14 C15 1.362(11) . ?
C15 C16 1.371(11) . ?
C16 C17 1.399(10) . ?
C17 C18 1.511(10) . ?
C18 C19 1.515(10) . ?
C19 N2 1.463(8) . ?
C20 N4 1.334(8) . ?
C20 N3 1.336(8) . ?
C20 Pd1 2.017(6) . ?
C21 N3 1.459(8) . ?
C21 C22 1.505(10) . ?
C22 C23 1.521(9) . ?
C23 C28 1.385(9) . ?
C23 C24 1.401(10) . ?
C24 C25 1.375(10) . ?
C25 C26 1.377(10) . ?
C26 C27 1.392(10) . ?
C27 C28 1.409(9) . ?
C28 C29 1.507(9) . ?
C29 N3 1.479(8) . ?
C29 C30 1.548(9) . ?
C30 N4 1.463(8) . ?
C30 C31 1.511(9) . ?
C31 C32 1.402(10) . ?
C31 C36 1.412(10) . ?
C32 C33 1.381(11) . ?
C33 C34 1.380(13) . ?
C34 C35 1.373(13) . ?
C35 C36 1.397(11) . ?
C36 C37 1.520(11) . ?
C37 C38 1.506(11) . ?
C38 N4 1.450(8) . ?
Pd1 I2 2.5924(6) . ?
Pd1 I1 2.5933(6) . ?
O1 C42 1.612(17) . ?
O1 C39 1.684(14) . ?
C41 C40 1.266(12) . ?
C41 C42 1.488(17) . ?
C39 C40 1.460(16) . ?
O2 C45 1.249(15) . ?
O2 C43 1.367(16) . ?
C43 C44 1.223(17) . ?
C45 C46 1.383(19) . ?
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
N1 C2 C3 C4 46.4(9) . . . . ?
C2 C3 C4 C9 -20.7(10) . . . . ?
C2 C3 C4 C5 159.8(7) . . . . ?
C9 C4 C5 C6 1.5(11) . . . . ?
C3 C4 C5 C6 -179.0(7) . . . . ?
C4 C5 C6 C7 -2.7(11) . . . . ?
C5 C6 C7 C8 2.4(11) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C5 C4 C9 C8 0.0(10) . . . . ?
C3 C4 C9 C8 -179.6(7) . . . . ?
C5 C4 C9 C10 -175.8(6) . . . . ?
C3 C4 C9 C10 4.6(10) . . . . ?
C7 C8 C9 C4 -0.2(10) . . . . ?
C7 C8 C9 C10 175.7(6) . . . . ?
C4 C9 C10 N1 -14.5(9) . . . . ?
C8 C9 C10 N1 169.7(6) . . . . ?
C4 C9 C10 C11 -130.3(7) . . . . ?
C8 C9 C10 C11 53.9(8) . . . . ?
N1 C10 C11 N2 -6.2(6) . . . . ?
C9 C10 C11 N2 114.5(6) . . . . ?
N1 C10 C11 C12 115.3(5) . . . . ?
C9 C10 C11 C12 -124.0(6) . . . . ?
N2 C11 C12 C13 169.9(6) . . . . ?
C10 C11 C12 C13 54.0(8) . . . . ?
N2 C11 C12 C17 -13.2(9) . . . . ?
C10 C11 C12 C17 -129.1(6) . . . . ?
C17 C12 C13 C14 1.8(11) . . . . ?
C11 C12 C13 C14 178.7(7) . . . . ?
C12 C13 C14 C15 -1.8(12) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C14 C15 C16 C17 -1.8(13) . . . . ?
C15 C16 C17 C12 1.8(11) . . . . ?
C15 C16 C17 C18 -179.9(8) . . . . ?
C13 C12 C17 C16 -1.7(10) . . . . ?
C11 C12 C17 C16 -178.6(6) . . . . ?
C13 C12 C17 C18 -180.0(7) . . . . ?
C11 C12 C17 C18 3.1(10) . . . . ?
C16 C17 C18 C19 161.5(7) . . . . ?
C12 C17 C18 C19 -20.3(10) . . . . ?
C17 C18 C19 N2 46.6(8) . . . . ?
N3 C21 C22 C23 44.9(7) . . . . ?
C21 C22 C23 C28 -18.5(9) . . . . ?
C21 C22 C23 C24 163.2(6) . . . . ?
C28 C23 C24 C25 1.7(10) . . . . ?
C22 C23 C24 C25 -180.0(6) . . . . ?
C23 C24 C25 C26 -1.1(11) . . . . ?
C24 C25 C26 C27 0.2(10) . . . . ?
C25 C26 C27 C28 0.2(10) . . . . ?
C24 C23 C28 C27 -1.3(9) . . . . ?
C22 C23 C28 C27 -179.6(6) . . . . ?
C24 C23 C28 C29 -179.5(6) . . . . ?
C22 C23 C28 C29 2.2(9) . . . . ?
C26 C27 C28 C23 0.4(10) . . . . ?
C26 C27 C28 C29 178.7(6) . . . . ?
C23 C28 C29 N3 -13.1(8) . . . . ?
C27 C28 C29 N3 168.6(5) . . . . ?
C23 C28 C29 C30 -128.0(6) . . . . ?
C27 C28 C29 C30 53.8(8) . . . . ?
N3 C29 C30 N4 -9.7(6) . . . . ?
C28 C29 C30 N4 110.2(6) . . . . ?
N3 C29 C30 C31 112.2(6) . . . . ?
C28 C29 C30 C31 -127.9(6) . . . . ?
N4 C30 C31 C32 167.7(6) . . . . ?
C29 C30 C31 C32 50.9(9) . . . . ?
N4 C30 C31 C36 -17.1(9) . . . . ?
C29 C30 C31 C36 -133.9(7) . . . . ?
C36 C31 C32 C33 -0.4(11) . . . . ?
C30 C31 C32 C33 174.9(7) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 1.0(14) . . . . ?
C33 C34 C35 C36 -1.0(15) . . . . ?
C34 C35 C36 C31 0.3(14) . . . . ?
C34 C35 C36 C37 177.7(9) . . . . ?
C32 C31 C36 C35 0.4(11) . . . . ?
C30 C31 C36 C35 -174.9(7) . . . . ?
C32 C31 C36 C37 -177.0(7) . . . . ?
C30 C31 C36 C37 7.7(11) . . . . ?
C35 C36 C37 C38 159.6(8) . . . . ?
C31 C36 C37 C38 -23.1(11) . . . . ?
C36 C37 C38 N4 47.4(9) . . . . ?
N2 C1 N1 C2 -163.3(6) . . . . ?
Pd1 C1 N1 C2 16.2(9) . . . . ?
N2 C1 N1 C10 -4.2(7) . . . . ?
Pd1 C1 N1 C10 175.3(4) . . . . ?
C3 C2 N1 C1 97.3(8) . . . . ?
C3 C2 N1 C10 -61.3(8) . . . . ?
C9 C10 N1 C1 -117.3(6) . . . . ?
C11 C10 N1 C1 6.8(7) . . . . ?
C9 C10 N1 C2 43.9(8) . . . . ?
C11 C10 N1 C2 167.9(6) . . . . ?
N1 C1 N2 C19 -162.2(6) . . . . ?
Pd1 C1 N2 C19 18.3(10) . . . . ?
N1 C1 N2 C11 -0.6(7) . . . . ?
Pd1 C1 N2 C11 179.9(4) . . . . ?
C18 C19 N2 C1 99.7(8) . . . . ?
C18 C19 N2 C11 -61.5(8) . . . . ?
C12 C11 N2 C1 -119.7(6) . . . . ?
C10 C11 N2 C1 4.6(7) . . . . ?
C12 C11 N2 C19 43.9(8) . . . . ?
C10 C11 N2 C19 168.1(5) . . . . ?
N4 C20 N3 C21 -161.1(6) . . . . ?
Pd1 C20 N3 C21 19.7(9) . . . . ?
N4 C20 N3 C29 -4.3(7) . . . . ?
Pd1 C20 N3 C29 176.5(4) . . . . ?
C22 C21 N3 C20 94.5(7) . . . . ?
C22 C21 N3 C29 -61.5(7) . . . . ?
C28 C29 N3 C20 -114.6(6) . . . . ?
C30 C29 N3 C20 9.2(7) . . . . ?
C28 C29 N3 C21 44.1(7) . . . . ?
C30 C29 N3 C21 167.9(5) . . . . ?
N3 C20 N4 C38 -164.6(6) . . . . ?
Pd1 C20 N4 C38 14.7(9) . . . . ?
N3 C20 N4 C30 -3.1(7) . . . . ?
Pd1 C20 N4 C30 176.1(4) . . . . ?
C37 C38 N4 C20 98.2(8) . . . . ?
C37 C38 N4 C30 -62.8(8) . . . . ?
C31 C30 N4 C20 -117.2(6) . . . . ?
C29 C30 N4 C20 8.5(7) . . . . ?
C31 C30 N4 C38 46.1(8) . . . . ?
C29 C30 N4 C38 171.8(5) . . . . ?
N4 C20 Pd1 C1 5(5) . . . . ?
N3 C20 Pd1 C1 -176(4) . . . . ?
N4 C20 Pd1 I2 78.4(5) . . . . ?
N3 C20 Pd1 I2 -102.5(5) . . . . ?
N4 C20 Pd1 I1 -104.2(5) . . . . ?
N3 C20 Pd1 I1 74.9(5) . . . . ?
N2 C1 Pd1 C20 158(4) . . . . ?
N1 C1 Pd1 C20 -22(5) . . . . ?
N2 C1 Pd1 I2 84.0(6) . . . . ?
N1 C1 Pd1 I2 -95.4(5) . . . . ?
N2 C1 Pd1 I1 -93.5(6) . . . . ?
N1 C1 Pd1 I1 87.1(5) . . . . ?
C42 O1 C39 C40 30.4(11) . . . . ?
C42 C41 C40 C39 17.3(16) . . . . ?
O1 C39 C40 C41 -35.9(16) . . . . ?
C40 C41 C42 O1 9.7(15) . . . . ?
C39 O1 C42 C41 -26.0(13) . . . . ?
C45 O2 C43 C44 179.3(13) . . . . ?
C43 O2 C45 C46 98.2(16) . . . . ?
