#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014590.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_7014590
loop_
_publ_author_name
'Chang, Yung-Hung'
'Liu, Zu-Yin'
'Liu, Yi-Hung'
'Peng, Shei-Ming'
'Chen, Jwu-Ting'
'Liu, Shiuh-Tzung'
_publ_section_title
;
 Palladium(II) complexes based on 1,8-naphthyridine functionalized
 N-heterocyclic carbenes (NHC) and their catalytic activity.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              489
_journal_page_last               494
_journal_paper_doi               10.1039/c0dt00990c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C71 H77 Cl2 I4 N12 O1.5 Pd2'
_chemical_formula_weight         1913.75
_chemical_name_common            nsy
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.310(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.3869(6)
_cell_length_b                   19.3940(4)
_cell_length_c                   28.0844(7)
_cell_measurement_reflns_used    16282
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1770
_cell_measurement_theta_min      3.1068
_cell_volume                     15419.2(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37292
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.816
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         17677
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0546
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                11049
_reflns_number_total             17677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00990C.TXT
_cod_data_source_block           ic14408
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        15419.2(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C71 H77 Cl2 I4 N12 O1.50 Pd2'
_cod_database_code               7014590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.109574(16) 0.32376(3) 0.40416(2) 0.03025(13) Uani 1 1 d . . .
Pd2 Pd 0.246816(19) 0.32372(3) 0.17488(2) 0.03585(15) Uani 1 1 d . . .
I1 I 0.190977(16) 0.30032(3) 0.39642(2) 0.04975(16) Uani 1 1 d . . .
I2 I 0.023007(15) 0.35628(3) 0.39386(2) 0.04020(14) Uani 1 1 d . . .
I3 I 0.27189(2) 0.30443(4) 0.27338(2) 0.05941(18) Uani 1 1 d . . .
I4 I 0.19990(2) 0.34646(3) 0.078303(19) 0.04939(16) Uani 1 1 d . . .
N1 N 0.1443(2) 0.4570(3) 0.4632(2) 0.0394(14) Uani 1 1 d . . .
N2 N 0.1366(2) 0.4707(3) 0.3862(2) 0.0338(13) Uani 1 1 d . . .
N3 N 0.1644(2) 0.4745(3) 0.3192(2) 0.0357(13) Uani 1 1 d . . .
N4 N 0.1979(2) 0.4750(3) 0.2574(2) 0.0353(13) Uani 1 1 d . . .
N5 N 0.2356(2) 0.4741(3) 0.1997(2) 0.0415(15) Uani 1 1 d . . .
N6 N 0.2982(2) 0.4620(4) 0.1825(3) 0.0536(19) Uani 1 1 d . . .
N7 N 0.0969(2) 0.1753(3) 0.4333(3) 0.0457(16) Uani 1 1 d . . .
N8 N 0.1018(2) 0.1776(3) 0.3597(3) 0.0435(16) Uani 1 1 d . . .
N9 N 0.1321(2) 0.1723(3) 0.2939(2) 0.0376(14) Uani 1 1 d . . .
N10 N 0.1684(2) 0.1723(3) 0.2348(2) 0.0390(14) Uani 1 1 d . . .
N11 N 0.2102(2) 0.1770(3) 0.1800(2) 0.0377(14) Uani 1 1 d . . .
N12 N 0.2689(2) 0.1757(3) 0.1558(2) 0.0393(14) Uani 1 1 d . . .
C1 C 0.1430(3) 0.4327(4) 0.5125(3) 0.0459(19) Uani 1 1 d . . .
C2 C 0.1815(3) 0.3975(5) 0.5449(3) 0.053(2) Uani 1 1 d . . .
C3 C 0.1790(4) 0.3770(6) 0.5908(3) 0.064(3) Uani 1 1 d . . .
H3A H 0.2046 0.3511 0.6135 0.077 Uiso 1 1 calc R . .
C4 C 0.1408(4) 0.3922(5) 0.6058(3) 0.058(2) Uani 1 1 d . . .
C5 C 0.1055(3) 0.4322(5) 0.5734(4) 0.055(2) Uani 1 1 d . . .
H5A H 0.0805 0.4460 0.5840 0.066 Uiso 1 1 calc R . .
C6 C 0.1044(3) 0.4539(4) 0.5254(3) 0.048(2) Uani 1 1 d . . .
C7 C 0.1297(2) 0.4236(4) 0.4189(3) 0.0304(14) Uani 1 1 d . . .
C8 C 0.1599(3) 0.5240(4) 0.4591(3) 0.049(2) Uani 1 1 d . . .
H8A H 0.1714 0.5569 0.4858 0.059 Uiso 1 1 calc R . .
C9 C 0.1554(3) 0.5330(4) 0.4101(3) 0.046(2) Uani 1 1 d . . .
H9A H 0.1633 0.5727 0.3951 0.056 Uiso 1 1 calc R . .
C10 C 0.1286(2) 0.4602(4) 0.3328(3) 0.0350(16) Uani 1 1 d . . .
C11 C 0.0826(3) 0.4403(3) 0.2993(3) 0.0367(16) Uani 1 1 d . . .
H11A H 0.0578 0.4313 0.3115 0.044 Uiso 1 1 calc R . .
C12 C 0.0759(2) 0.4349(4) 0.2480(3) 0.0379(16) Uani 1 1 d . . .
H12A H 0.0456 0.4241 0.2236 0.045 Uiso 1 1 calc R . .
C13 C 0.1144(2) 0.4456(4) 0.2323(3) 0.0341(15) Uani 1 1 d . . .
C14 C 0.1583(2) 0.4655(3) 0.2691(3) 0.0334(15) Uani 1 1 d . . .
C15 C 0.1117(3) 0.4370(4) 0.1810(3) 0.0382(16) Uani 1 1 d . . .
H15A H 0.0824 0.4267 0.1546 0.046 Uiso 1 1 calc R . .
C16 C 0.1516(3) 0.4436(4) 0.1702(3) 0.0394(17) Uani 1 1 d . . .
H16A H 0.1512 0.4352 0.1367 0.047 Uiso 1 1 calc R . .
C17 C 0.1935(3) 0.4630(4) 0.2098(3) 0.0350(16) Uani 1 1 d . . .
C18 C 0.2606(3) 0.4248(4) 0.1859(3) 0.0442(19) Uani 1 1 d . . .
C19 C 0.2579(3) 0.5393(5) 0.2054(3) 0.052(2) Uani 1 1 d . . .
H19A H 0.2475 0.5808 0.2159 0.062 Uiso 1 1 calc R . .
C20 C 0.2955(3) 0.5315(5) 0.1935(3) 0.054(2) Uani 1 1 d . . .
H20A H 0.3169 0.5668 0.1926 0.065 Uiso 1 1 calc R . .
C21 C 0.3393(3) 0.4324(6) 0.1735(4) 0.065(3) Uani 1 1 d . . .
C22 C 0.3406(4) 0.4360(6) 0.1252(5) 0.077(4) Uani 1 1 d . . .
C23 C 0.3816(4) 0.4147(7) 0.1186(6) 0.101(3) Uani 1 1 d U . .
H23A H 0.3832 0.4153 0.0854 0.121 Uiso 1 1 calc R . .
C24 C 0.4170(5) 0.3946(8) 0.1565(7) 0.109(3) Uani 1 1 d U . .
C25 C 0.4180(4) 0.3900(8) 0.2076(6) 0.117(3) Uani 1 1 d U . .
H25A H 0.4449 0.3733 0.2348 0.141 Uiso 1 1 calc R . .
C26 C 0.3766(4) 0.4115(8) 0.2159(6) 0.097(4) Uani 1 1 d . . .
C27 C 0.2243(3) 0.3827(6) 0.5317(4) 0.070(3) Uani 1 1 d . . .
H27A H 0.2194 0.4011 0.4977 0.105 Uiso 1 1 calc R . .
H27B H 0.2293 0.3327 0.5319 0.105 Uiso 1 1 calc R . .
H27C H 0.2520 0.4046 0.5570 0.105 Uiso 1 1 calc R . .
C28 C 0.1401(5) 0.3687(6) 0.6569(4) 0.083(3) Uani 1 1 d . . .
H28A H 0.1108 0.3841 0.6605 0.124 Uiso 1 1 calc R . .
H28B H 0.1672 0.3884 0.6844 0.124 Uiso 1 1 calc R . .
H28C H 0.1419 0.3182 0.6588 0.124 Uiso 1 1 calc R . .
C29 C 0.0673(3) 0.4992(5) 0.4933(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.0727 0.5091 0.4617 0.086 Uiso 1 1 calc R . .
H29B H 0.0676 0.5423 0.5116 0.086 Uiso 1 1 calc R . .
H29C H 0.0366 0.4765 0.4851 0.086 Uiso 1 1 calc R . .
C30 C 0.3006(5) 0.4643(7) 0.0792(5) 0.094(4) Uani 1 1 d U . .
H30A H 0.3091 0.4612 0.0489 0.141 Uiso 1 1 calc R . .
H30B H 0.2949 0.5126 0.0855 0.141 Uiso 1 1 calc R . .
H30C H 0.2719 0.4374 0.0738 0.141 Uiso 1 1 calc R . .
C31 C 0.4667(5) 0.3700(9) 0.1542(7) 0.139(5) Uani 1 1 d U . .
H31A H 0.4657 0.3737 0.1190 0.208 Uiso 1 1 calc R . .
H31B H 0.4727 0.3220 0.1657 0.208 Uiso 1 1 calc R . .
H31C H 0.4920 0.3994 0.1766 0.208 Uiso 1 1 calc R . .
C32 C 0.3772(4) 0.4126(9) 0.2708(6) 0.124(5) Uani 1 1 d U . .
H32A H 0.3468 0.4293 0.2707 0.187 Uiso 1 1 calc R . .
H32B H 0.4025 0.4432 0.2918 0.187 Uiso 1 1 calc R . .
H32C H 0.3828 0.3658 0.2850 0.187 Uiso 1 1 calc R . .
C33 C 0.0877(3) 0.1926(5) 0.4791(3) 0.0522(18) Uani 1 1 d U . .
C34 C 0.0412(3) 0.1874(4) 0.4769(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.0339(3) 0.1981(5) 0.5225(4) 0.0614(19) Uani 1 1 d U . .
H35A H 0.0027 0.1950 0.5224 0.074 Uiso 1 1 calc R . .
C36 C 0.0690(4) 0.2126(6) 0.5665(4) 0.068(2) Uani 1 1 d U . .
C37 C 0.1150(3) 0.2143(5) 0.5678(4) 0.068(2) Uani 1 1 d U . .
H37A H 0.1402 0.2220 0.5994 0.081 Uiso 1 1 calc R . .
C38 C 0.1250(3) 0.2051(5) 0.5238(4) 0.057(2) Uani 1 1 d . . .
C39 C 0.0982(2) 0.2203(4) 0.3965(3) 0.0350(16) Uani 1 1 d . . .
C40 C 0.1023(3) 0.1055(5) 0.4197(4) 0.061(3) Uani 1 1 d . . .
H40A H 0.1036 0.0655 0.4397 0.073 Uiso 1 1 calc R . .
C41 C 0.1054(3) 0.1077(4) 0.3742(4) 0.054(2) Uani 1 1 d . . .
H41A H 0.1092 0.0695 0.3549 0.065 Uiso 1 1 calc R . .
C42 C 0.1013(3) 0.2008(4) 0.3111(3) 0.0392(17) Uani 1 1 d . . .
C43 C 0.0658(2) 0.2479(4) 0.2840(3) 0.0388(17) Uani 1 1 d . . .
H43A H 0.0437 0.2649 0.2978 0.047 Uiso 1 1 calc R . .
C44 C 0.0646(2) 0.2675(4) 0.2381(3) 0.0418(18) Uani 1 1 d . . .
H44A H 0.0401 0.2976 0.2181 0.050 Uiso 1 1 calc R . .
C45 C 0.0985(2) 0.2448(4) 0.2186(3) 0.0349(16) Uani 1 1 d . . .
C46 C 0.1326(2) 0.1967(3) 0.2491(3) 0.0354(16) Uani 1 1 d . . .
C47 C 0.1019(3) 0.2673(4) 0.1724(3) 0.0388(17) Uani 1 1 d . . .
H47A H 0.0785 0.2970 0.1504 0.047 Uiso 1 1 calc R . .
C48 C 0.1389(2) 0.2464(4) 0.1593(3) 0.0397(17) Uani 1 1 d . . .
H48A H 0.1427 0.2624 0.1291 0.048 Uiso 1 1 calc R . .
C49 C 0.1713(3) 0.1997(4) 0.1932(3) 0.0374(16) Uani 1 1 d . . .
C50 C 0.2388(3) 0.2189(4) 0.1661(3) 0.0366(16) Uani 1 1 d . . .
C51 C 0.2218(3) 0.1074(4) 0.1786(3) 0.050(2) Uani 1 1 d . . .
H51A H 0.2069 0.0684 0.1866 0.060 Uiso 1 1 calc R . .
C52 C 0.2593(3) 0.1085(5) 0.1632(3) 0.053(2) Uani 1 1 d . . .
H52A H 0.2760 0.0693 0.1583 0.063 Uiso 1 1 calc R . .
C53 C 0.3042(3) 0.1938(4) 0.1355(3) 0.0399(17) Uani 1 1 d . . .
C54 C 0.3504(3) 0.2055(5) 0.1677(3) 0.059(2) Uani 1 1 d . . .
C55 C 0.3850(4) 0.2187(6) 0.1462(4) 0.073(3) Uani 1 1 d . . .
H55A H 0.4168 0.2272 0.1678 0.088 Uiso 1 1 calc R . .
C56 C 0.3722(4) 0.2193(5) 0.0923(4) 0.061(2) Uani 1 1 d . . .
C57 C 0.3270(3) 0.2062(4) 0.0626(3) 0.047(2) Uani 1 1 d . . .
H57A H 0.3188 0.2062 0.0266 0.056 Uiso 1 1 calc R . .
C58 C 0.2920(3) 0.1927(4) 0.0818(3) 0.0406(17) Uani 1 1 d . . .
C59 C 0.0005(3) 0.1705(5) 0.4276(4) 0.062(2) Uani 1 1 d U . .
H59A H 0.0125 0.1648 0.3998 0.093 Uiso 1 1 calc R . .
H59B H -0.0226 0.2083 0.4192 0.093 Uiso 1 1 calc R . .
H59C H -0.0148 0.1277 0.4319 0.093 Uiso 1 1 calc R . .
C60 C 0.0584(5) 0.2240(7) 0.6156(5) 0.101(3) Uani 1 1 d U . .
H60A H 0.0242 0.2214 0.6075 0.152 Uiso 1 1 calc R . .
H60B H 0.0699 0.2695 0.6299 0.152 Uiso 1 1 calc R . .
H60C H 0.0742 0.1883 0.6407 0.152 Uiso 1 1 calc R . .
C61 C 0.1747(3) 0.2049(6) 0.5245(4) 0.074(3) Uani 1 1 d U . .
H61A H 0.1741 0.1982 0.4897 0.111 Uiso 1 1 calc R . .
H61B H 0.1925 0.1674 0.5464 0.111 Uiso 1 1 calc R . .
H61C H 0.1899 0.2491 0.5378 0.111 Uiso 1 1 calc R . .
C62 C 0.3648(4) 0.2025(7) 0.2254(3) 0.084(4) Uani 1 1 d . . .
H62A H 0.3369 0.1926 0.2341 0.126 Uiso 1 1 calc R . .
H62B H 0.3782 0.2470 0.2402 0.126 Uiso 1 1 calc R . .
H62C H 0.3884 0.1662 0.2392 0.126 Uiso 1 1 calc R . .
C63 C 0.4099(5) 0.2300(7) 0.0704(5) 0.101(5) Uani 1 1 d . . .
H63A H 0.3957 0.2291 0.0330 0.152 Uiso 1 1 calc R . .
H63B H 0.4335 0.1933 0.0823 0.152 Uiso 1 1 calc R . .
H63C H 0.4251 0.2748 0.0817 0.152 Uiso 1 1 calc R . .
C64 C 0.2423(3) 0.1729(5) 0.0473(3) 0.055(2) Uani 1 1 d . . .
H64A H 0.2397 0.1751 0.0116 0.082 Uiso 1 1 calc R . .
H64B H 0.2196 0.2048 0.0528 0.082 Uiso 1 1 calc R . .
H64C H 0.2356 0.1258 0.0554 0.082 Uiso 1 1 calc R . .
C65 C 0.2842(4) 0.5653(6) 0.8797(4) 0.074(3) Uani 1 1 d . . .
H65A H 0.2597 0.5460 0.8488 0.089 Uiso 1 1 calc R . .
H65B H 0.2793 0.6157 0.8802 0.089 Uiso 1 1 calc R . .
C66 C 0.1161(11) 0.1321(16) 0.0408(11) 0.262 Uiso 1 1 d D . .
H66A H 0.1478 0.1314 0.0673 0.392 Uiso 1 1 calc R . .
H66B H 0.0933 0.1488 0.0555 0.392 Uiso 1 1 calc R . .
H66C H 0.1159 0.1628 0.0130 0.392 Uiso 1 1 calc R . .
C67 C 0.1024(10) 0.0592(15) 0.0199(10) 0.251 Uiso 1 1 d D . .
H67A H 0.1278 0.0376 0.0106 0.301 Uiso 1 1 calc R . .
H67B H 0.0954 0.0294 0.0449 0.301 Uiso 1 1 calc R . .
C68 C 0.0271(5) 0.0384(13) -0.0201(7) 0.252 Uiso 1 1 d D . .
H68A H 0.0188 0.0592 0.0077 0.302 Uiso 1 1 calc RD . .
H68B H 0.0366 -0.0099 -0.0101 0.302 Uiso 1 1 calc RD . .
C69 C -0.0189(8) 0.0365(14) -0.0692(6) 0.258 Uiso 1 1 d D . .
H69A H -0.0430 0.0089 -0.0625 0.387 Uiso 1 1 calc R . .
H69B H -0.0118 0.0159 -0.0974 0.387 Uiso 1 1 calc R . .
H69C H -0.0307 0.0836 -0.0784 0.387 Uiso 1 1 calc R . .
C70 C 0.9981(9) 0.6073(13) 0.2018(9) 0.191(9) Uiso 1 1 d . . .
H70A H 0.9697 0.6369 0.1900 0.229 Uiso 1 1 calc R . .
H70B H 1.0253 0.6393 0.2103 0.229 Uiso 1 1 calc R . .
C71 C 0.9976(8) 0.5745(11) 0.1589(8) 0.175(8) Uiso 1 1 d . . .
H71A H 1.0034 0.6079 0.1357 0.262 Uiso 1 1 calc R . .
H71B H 0.9667 0.5528 0.1419 0.262 Uiso 1 1 calc R . .
H71C H 1.0223 0.5390 0.1681 0.262 Uiso 1 1 calc R . .
Cl1 Cl 0.34161(13) 0.54758(19) 0.87905(16) 0.1085(11) Uani 1 1 d . . .
Cl2 Cl 0.28016(14) 0.52591(17) 0.93676(13) 0.0988(10) Uani 1 1 d . . .
O2 O 1.0000 0.5819(9) 0.2500 0.136(5) Uiso 1 2 d S . .
O1 O 0.0636(7) 0.0705(12) -0.0217(9) 0.288 Uiso 1 1 d D . .
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'
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'
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
C7 Pd1 C39 172.2(3) . . ?
C7 Pd1 I1 87.60(18) . . ?
C39 Pd1 I1 87.07(18) . . ?
C7 Pd1 I2 90.53(18) . . ?
C39 Pd1 I2 95.78(18) . . ?
I1 Pd1 I2 168.91(3) . . ?
C18 Pd2 C50 175.1(3) . . ?
C18 Pd2 I4 90.0(2) . . ?
C50 Pd2 I4 92.7(2) . . ?
C18 Pd2 I3 90.7(2) . . ?
C50 Pd2 I3 87.8(2) . . ?
I4 Pd2 I3 164.84(3) . . ?
C7 N1 C8 112.4(6) . . ?
C7 N1 C1 127.6(6) . . ?
C8 N1 C1 120.0(6) . . ?
C7 N2 C9 113.1(6) . . ?
C7 N2 C10 126.6(6) . . ?
C9 N2 C10 120.3(6) . . ?
C10 N3 C14 117.2(6) . . ?
C17 N4 C14 116.5(6) . . ?
C18 N5 C19 111.4(6) . . ?
C18 N5 C17 125.8(6) . . ?
C19 N5 C17 122.7(6) . . ?
C18 N6 C20 111.7(7) . . ?
C18 N6 C21 125.5(8) . . ?
C20 N6 C21 122.5(7) . . ?
C39 N7 C40 111.3(7) . . ?
C39 N7 C33 126.3(7) . . ?
C40 N7 C33 122.2(7) . . ?
C39 N8 C41 112.7(6) . . ?
C39 N8 C42 123.9(6) . . ?
C41 N8 C42 123.4(7) . . ?
C42 N9 C46 116.4(6) . . ?
C49 N10 C46 115.9(6) . . ?
C50 N11 C51 112.3(6) . . ?
C50 N11 C49 124.8(6) . . ?
C51 N11 C49 122.9(6) . . ?
C50 N12 C52 111.2(6) . . ?
C50 N12 C53 126.9(7) . . ?
C52 N12 C53 121.7(6) . . ?
C2 C1 C6 124.2(8) . . ?
C2 C1 N1 118.2(7) . . ?
C6 C1 N1 117.2(8) . . ?
C1 C2 C3 116.2(8) . . ?
C1 C2 C27 122.4(7) . . ?
C3 C2 C27 121.4(8) . . ?
C2 C3 C4 123.6(9) . . ?
C5 C4 C3 116.9(8) . . ?
C5 C4 C28 121.6(9) . . ?
C3 C4 C28 121.4(10) . . ?
C4 C5 C6 123.4(8) . . ?
C5 C6 C1 115.3(8) . . ?
C5 C6 C29 121.4(8) . . ?
C1 C6 C29 123.1(8) . . ?
N1 C7 N2 102.9(6) . . ?
N1 C7 Pd1 129.1(5) . . ?
N2 C7 Pd1 127.6(5) . . ?
C9 C8 N1 107.1(7) . . ?
C8 C9 N2 104.5(7) . . ?
N3 C10 C11 125.9(7) . . ?
N3 C10 N2 115.3(6) . . ?
C11 C10 N2 118.6(6) . . ?
C12 C11 C10 116.4(7) . . ?
C11 C12 C13 119.4(7) . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 C15 123.5(7) . . ?
C14 C13 C15 117.7(6) . . ?
N3 C14 N4 115.3(6) . . ?
N3 C14 C13 122.1(6) . . ?
N4 C14 C13 122.6(6) . . ?
C16 C15 C13 119.1(7) . . ?
C15 C16 C17 118.3(7) . . ?
N4 C17 C16 125.6(6) . . ?
N4 C17 N5 114.1(6) . . ?
C16 C17 N5 120.3(6) . . ?
N5 C18 N6 102.4(7) . . ?
N5 C18 Pd2 128.6(5) . . ?
N6 C18 Pd2 129.0(6) . . ?
C20 C19 N5 107.1(8) . . ?
C19 C20 N6 107.2(7) . . ?
C26 C21 C22 124.2(10) . . ?
C26 C21 N6 116.7(9) . . ?
C22 C21 N6 118.5(10) . . ?
C21 C22 C23 117.8(13) . . ?
C21 C22 C30 123.8(9) . . ?
C23 C22 C30 118.4(11) . . ?
C24 C23 C22 120.5(13) . . ?
C23 C24 C25 124.3(12) . . ?
C23 C24 C31 125.5(14) . . ?
C25 C24 C31 110.2(14) . . ?
C26 C25 C24 116.7(15) . . ?
C21 C26 C25 116.4(13) . . ?
C21 C26 C32 124.9(10) . . ?
C25 C26 C32 118.7(13) . . ?
C38 C33 C34 122.7(8) . . ?
C38 C33 N7 119.4(7) . . ?
C34 C33 N7 117.4(8) . . ?
C35 C34 C33 116.3(8) . . ?
C35 C34 C59 121.4(8) . . ?
C33 C34 C59 122.2(8) . . ?
C36 C35 C34 122.7(8) . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 C60 119.9(9) . . ?
C37 C36 C60 120.7(10) . . ?
C38 C37 C36 121.2(10) . . ?
C33 C38 C37 117.6(8) . . ?
C33 C38 C61 120.1(9) . . ?
C37 C38 C61 122.2(9) . . ?
N8 C39 N7 102.7(6) . . ?
N8 C39 Pd1 128.6(5) . . ?
N7 C39 Pd1 126.9(6) . . ?
C41 C40 N7 106.5(7) . . ?
C40 C41 N8 106.6(8) . . ?
N9 C42 C43 125.4(7) . . ?
N9 C42 N8 117.0(6) . . ?
C43 C42 N8 117.3(6) . . ?
C44 C43 C42 117.1(7) . . ?
C43 C44 C45 121.5(7) . . ?
C44 C45 C47 125.0(7) . . ?
C44 C45 C46 116.6(7) . . ?
C47 C45 C46 118.4(6) . . ?
N9 C46 N10 115.5(6) . . ?
N9 C46 C45 122.6(6) . . ?
N10 C46 C45 122.0(7) . . ?
C48 C47 C45 120.1(7) . . ?
C47 C48 C49 116.6(7) . . ?
N10 C49 C48 126.7(7) . . ?
N10 C49 N11 115.8(6) . . ?
C48 C49 N11 117.4(6) . . ?
N11 C50 N12 104.3(6) . . ?
N11 C50 Pd2 128.7(5) . . ?
N12 C50 Pd2 125.5(6) . . ?
C52 C51 N11 104.0(7) . . ?
C51 C52 N12 108.2(7) . . ?
C54 C53 C58 120.6(7) . . ?
C54 C53 N12 120.6(7) . . ?
C58 C53 N12 118.5(7) . . ?
C53 C54 C55 119.1(8) . . ?
C53 C54 C62 121.4(8) . . ?
C55 C54 C62 119.5(8) . . ?
C54 C55 C56 119.9(9) . . ?
C57 C56 C55 118.8(8) . . ?
C57 C56 C63 122.1(9) . . ?
C55 C56 C63 119.0(10) . . ?
C56 C57 C58 123.4(8) . . ?
C57 C58 C53 118.1(7) . . ?
C57 C58 C64 121.9(7) . . ?
C53 C58 C64 119.8(7) . . ?
Cl1 C65 Cl2 107.9(6) . . ?
O1 C67 C66 102(2) . . ?
O1 C68 C69 119(2) . . ?
C71 C70 O2 132(2) . . ?
C70 O2 C70 139(2) . 2_755 ?
C68 O1 C67 113(2) . . ?
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 C7 2.028(7) . ?
Pd1 C39 2.035(7) . ?
Pd1 I1 2.6007(7) . ?
Pd1 I2 2.6169(6) . ?
Pd2 C18 2.005(8) . ?
Pd2 C50 2.052(7) . ?
Pd2 I4 2.6026(8) . ?
Pd2 I3 2.6155(8) . ?
N1 C7 1.328(9) . ?
N1 C8 1.403(10) . ?
N1 C1 1.475(9) . ?
N2 C7 1.363(9) . ?
N2 C9 1.400(9) . ?
N2 C10 1.445(9) . ?
N3 C10 1.308(8) . ?
N3 C14 1.361(9) . ?
N4 C17 1.314(9) . ?
N4 C14 1.372(8) . ?
N5 C18 1.362(10) . ?
N5 C19 1.415(10) . ?
N5 C17 1.425(9) . ?
N6 C18 1.385(9) . ?
N6 C20 1.394(11) . ?
N6 C21 1.476(11) . ?
N7 C39 1.365(9) . ?
N7 C40 1.432(11) . ?
N7 C33 1.452(10) . ?
N8 C39 1.358(10) . ?
N8 C41 1.409(10) . ?
N8 C42 1.432(10) . ?
N9 C42 1.321(9) . ?
N9 C46 1.349(10) . ?
N10 C49 1.316(9) . ?
N10 C46 1.374(9) . ?
N11 C50 1.344(9) . ?
N11 C51 1.400(10) . ?
N11 C49 1.430(9) . ?
N12 C50 1.346(9) . ?
N12 C52 1.369(11) . ?
N12 C53 1.432(9) . ?
C1 C2 1.376(12) . ?
C1 C6 1.410(11) . ?
C2 C3 1.376(12) . ?
C2 C27 1.503(13) . ?
C3 C4 1.403(13) . ?
C4 C5 1.368(13) . ?
C4 C28 1.512(12) . ?
C5 C6 1.401(11) . ?
C6 C29 1.453(12) . ?
C8 C9 1.343(11) . ?
C10 C11 1.425(10) . ?
C11 C12 1.383(10) . ?
C12 C13 1.407(9) . ?
C13 C14 1.413(10) . ?
C13 C15 1.424(10) . ?
C15 C16 1.359(10) . ?
C16 C17 1.402(10) . ?
C19 C20 1.311(11) . ?
C21 C26 1.373(17) . ?
C21 C22 1.374(14) . ?
C22 C23 1.386(14) . ?
C22 C30 1.518(17) . ?
C23 C24 1.27(2) . ?
C24 C25 1.43(2) . ?
C24 C31 1.606(17) . ?
C25 C26 1.422(16) . ?
C26 C32 1.536(18) . ?
C33 C38 1.373(12) . ?
C33 C34 1.395(11) . ?
C34 C35 1.394(12) . ?
C34 C59 1.519(13) . ?
C35 C36 1.335(14) . ?
C36 C37 1.385(13) . ?
C36 C60 1.545(14) . ?
C37 C38 1.384(13) . ?
C38 C61 1.505(12) . ?
C40 C41 1.316(12) . ?
C42 C43 1.408(10) . ?
C43 C44 1.332(11) . ?
C44 C45 1.403(10) . ?
C45 C47 1.406(10) . ?
C45 C46 1.427(10) . ?
C47 C48 1.364(10) . ?
C48 C49 1.420(10) . ?
C51 C52 1.358(12) . ?
C53 C54 1.384(12) . ?
C53 C58 1.415(10) . ?
C54 C55 1.412(12) . ?
C54 C62 1.520(12) . ?
C55 C56 1.418(13) . ?
C56 C57 1.347(13) . ?
C56 C63 1.498(13) . ?
C57 C58 1.379(11) . ?
C58 C64 1.518(12) . ?
C65 Cl1 1.784(11) . ?
C65 Cl2 1.820(10) . ?
C66 C67 1.531(18) . ?
C67 O1 1.342(17) . ?
C68 O1 1.287(15) . ?
C68 C69 1.568(17) . ?
C70 C71 1.36(2) . ?
C70 O2 1.42(2) . ?
O2 C70 1.42(2) 2_755 ?
