#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023204.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_4023204
loop_
_publ_author_name
'Liang Xu'
'Yian Shi'
_publ_section_title
;
 Chiral N-Heterocyclic Carbene-Pd(0)-Catalyzed Asymmetric
 Diamination of Conjugated Dienes and Triene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              749
_journal_page_last               751
_journal_paper_doi               10.1021/jo702167u
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_sum            'C39 H43 Cl3 N2 Pd'
_chemical_formula_weight         752.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1044(2)
_cell_length_b                   17.1143(2)
_cell_length_c                   17.3659(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.35
_cell_volume                     3592.50(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42289
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         21695
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0616
_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)+(0.0898P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                13187
_reflns_number_total             21695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702167u-File003.cif
_cod_data_source_block           ys171_0m
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4023204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Pd2 Pd 0.16690(3) 0.20130(3) 0.26801(2) 0.02495(10) Uani 1 1 d . . .
Cl2 Cl 0.18434(12) 0.17409(10) 0.40182(9) 0.0335(3) Uani 1 1 d . . .
N3 N 0.0407(4) 0.3528(3) 0.2609(2) 0.0207(9) Uani 1 1 d . . .
N4 N -0.0716(3) 0.2543(3) 0.2772(2) 0.0177(9) Uani 1 1 d . . .
Pd1 Pd 0.30077(3) -0.29743(3) 0.21652(2) 0.02428(10) Uani 1 1 d . . .
Cl1 Cl 0.30720(12) -0.32621(10) 0.08304(9) 0.0339(4) Uani 1 1 d . . .
N1 N 0.5401(4) -0.2438(3) 0.2236(3) 0.0192(9) Uani 1 1 d . . .
N2 N 0.4245(3) -0.1451(3) 0.2298(2) 0.0175(9) Uani 1 1 d . . .
C1 C 0.4321(4) -0.2235(3) 0.2237(3) 0.0173(10) Uani 1 1 d . . .
C2 C 0.6151(4) -0.1754(3) 0.2244(3) 0.0200(11) Uani 1 1 d . . .
H2A H 0.6444 -0.1695 0.1719 0.024 Uiso 1 1 calc R . .
C3 C 0.5352(4) -0.1067(3) 0.2383(3) 0.0204(11) Uani 1 1 d . . .
H3A H 0.5476 -0.0885 0.2928 0.024 Uiso 1 1 calc R . .
C4 C 0.5491(4) -0.0378(3) 0.1849(3) 0.0230(11) Uani 1 1 d . . .
C5 C 0.5505(5) -0.0467(4) 0.1051(3) 0.0331(14) Uani 1 1 d . . .
H5A H 0.5391 -0.0968 0.0825 0.040 Uiso 1 1 calc R . .
C6 C 0.5683(5) 0.0175(5) 0.0587(4) 0.0434(18) Uani 1 1 d . . .
H6A H 0.5686 0.0110 0.0044 0.052 Uiso 1 1 calc R . .
C7 C 0.5858(5) 0.0913(5) 0.0903(4) 0.0434(19) Uani 1 1 d . . .
H7A H 0.5994 0.1346 0.0579 0.052 Uiso 1 1 calc R . .
C8 C 0.5832(5) 0.1013(4) 0.1694(4) 0.0361(16) Uani 1 1 d . . .
H8A H 0.5943 0.1516 0.1916 0.043 Uiso 1 1 calc R . .
C9 C 0.5640(5) 0.0365(4) 0.2162(4) 0.0279(13) Uani 1 1 d . . .
H9A H 0.5612 0.0434 0.2704 0.033 Uiso 1 1 calc R . .
C10 C 0.7118(4) -0.1804(3) 0.2830(3) 0.0239(12) Uani 1 1 d . . .
C11 C 0.8181(5) -0.1728(4) 0.2586(4) 0.0329(14) Uani 1 1 d . . .
H11A H 0.8290 -0.1655 0.2053 0.039 Uiso 1 1 calc R . .
C12 C 0.9095(6) -0.1756(4) 0.3104(5) 0.047(2) Uani 1 1 d . . .
H12A H 0.9822 -0.1699 0.2932 0.056 Uiso 1 1 calc R . .
C13 C 0.8922(6) -0.1868(4) 0.3871(5) 0.051(3) Uani 1 1 d . . .
H13A H 0.9541 -0.1893 0.4230 0.061 Uiso 1 1 calc R . .
C14 C 0.7888(6) -0.1944(4) 0.4130(4) 0.0455(19) Uani 1 1 d . . .
H14A H 0.7787 -0.2027 0.4662 0.055 Uiso 1 1 calc R . .
C15 C 0.6972(5) -0.1898(4) 0.3605(3) 0.0322(14) Uani 1 1 d . . .
H15A H 0.6246 -0.1932 0.3785 0.039 Uiso 1 1 calc R . .
C16 C 0.5749(4) -0.3203(3) 0.2029(3) 0.0270(13) Uani 1 1 d . . .
C17 C 0.5832(6) -0.3790(4) 0.2585(4) 0.0356(15) Uani 1 1 d . . .
C18 C 0.6189(6) -0.4519(4) 0.2356(5) 0.053(2) Uani 1 1 d . . .
H18A H 0.6271 -0.4924 0.2730 0.063 Uiso 1 1 calc R . .
C19 C 0.6430(5) -0.4677(5) 0.1603(6) 0.053(2) Uani 1 1 d . . .
H19A H 0.6658 -0.5186 0.1461 0.064 Uiso 1 1 calc R . .
C20 C 0.6337(5) -0.4085(5) 0.1055(5) 0.052(2) Uani 1 1 d . . .
H20A H 0.6511 -0.4190 0.0538 0.062 Uiso 1 1 calc R . .
C21 C 0.5991(5) -0.3339(4) 0.1257(4) 0.0306(13) Uani 1 1 d . . .
C22 C 0.5524(10) -0.3651(5) 0.3411(4) 0.084(4) Uani 1 1 d . . .
C23 C 0.592(2) -0.3987(14) 0.4109(14) 0.050(6) Uani 0.40 1 d P . .
C23A C 0.5675(14) -0.4346(9) 0.3915(10) 0.054(4) Uani 0.60 1 d P . .
C24 C 0.5801(6) -0.2738(4) 0.0630(4) 0.0391(17) Uani 1 1 d . . .
H24A H 0.5379 -0.2297 0.0837 0.047 Uiso 1 1 calc R . .
H24B H 0.5341 -0.2975 0.0203 0.047 Uiso 1 1 calc R . .
C25 C 0.6872(6) -0.2416(5) 0.0303(4) 0.053(2) Uani 1 1 d . . .
H25A H 0.6682 -0.2036 -0.0105 0.080 Uiso 1 1 calc R . .
H25B H 0.7294 -0.2846 0.0091 0.080 Uiso 1 1 calc R . .
H25C H 0.7320 -0.2159 0.0717 0.080 Uiso 1 1 calc R . .
C26 C 0.3223(4) -0.1053(3) 0.2432(3) 0.0230(11) Uani 1 1 d . . .
C27 C 0.2471(5) -0.0912(4) 0.1799(3) 0.0275(13) Uani 1 1 d . . .
C28 C 0.1469(5) -0.0559(4) 0.1958(4) 0.0389(16) Uani 1 1 d . . .
H28A H 0.0929 -0.0482 0.1548 0.047 Uiso 1 1 calc R . .
C29 C 0.1235(6) -0.0318(4) 0.2688(4) 0.0444(18) Uani 1 1 d . . .
H29A H 0.0558 -0.0059 0.2771 0.053 Uiso 1 1 calc R . .
C30 C 0.1982(5) -0.0454(4) 0.3298(4) 0.0370(15) Uani 1 1 d . . .
H30A H 0.1817 -0.0288 0.3801 0.044 Uiso 1 1 calc R . .
C31 C 0.2992(5) -0.0841(4) 0.3181(3) 0.0292(13) Uani 1 1 d . . .
C32 C 0.2696(5) -0.1114(4) 0.0995(3) 0.0342(14) Uani 1 1 d . . .
H32A H 0.2125 -0.1486 0.0793 0.041 Uiso 1 1 calc R . .
H32B H 0.3422 -0.1379 0.0989 0.041 Uiso 1 1 calc R . .
C33 C 0.2703(7) -0.0399(5) 0.0460(4) 0.053(2) Uani 1 1 d . . .
H33A H 0.2857 -0.0568 -0.0063 0.080 Uiso 1 1 calc R . .
H33B H 0.3278 -0.0033 0.0649 0.080 Uiso 1 1 calc R . .
H33C H 0.1980 -0.0141 0.0453 0.080 Uiso 1 1 calc R . .
C34 C 0.3736(6) -0.1021(4) 0.3872(3) 0.0352(15) Uani 1 1 d . . .
H34A H 0.4317 -0.1392 0.3725 0.042 Uiso 1 1 calc R . .
H34B H 0.3301 -0.1276 0.4269 0.042 Uiso 1 1 calc R . .
C35 C 0.4284(7) -0.0277(4) 0.4212(4) 0.0481(19) Uani 1 1 d . . .
H35A H 0.4764 -0.0415 0.4663 0.072 Uiso 1 1 calc R . .
H35B H 0.3711 0.0087 0.4366 0.072 Uiso 1 1 calc R . .
H35C H 0.4726 -0.0030 0.3823 0.072 Uiso 1 1 calc R . .
C36 C 0.1518(7) -0.3666(5) 0.2391(6) 0.073(3) Uani 1 1 d . . .
H36A H 0.0862 -0.3899 0.2172 0.088 Uiso 1 1 calc R . .
C37 C 0.2129(10) -0.3545(6) 0.3022(7) 0.094(4) Uani 1 1 d . . .
H37A H 0.2493 -0.4017 0.3261 0.113 Uiso 1 1 calc R . .
C38 C 0.2531(7) -0.2821(5) 0.3292(4) 0.064(3) Uani 1 1 d . . .
H38A H 0.2565 -0.2476 0.3721 0.076 Uiso 1 1 calc R . .
C39 C 0.0350(5) 0.2746(3) 0.2691(3) 0.0225(11) Uani 1 1 d . . .
C40 C -0.1459(4) 0.3224(3) 0.2808(3) 0.0192(11) Uani 1 1 d . . .
H40A H -0.1661 0.3296 0.3355 0.023 Uiso 1 1 calc R . .
C41 C -0.0708(4) 0.3912(3) 0.2588(3) 0.0215(11) Uani 1 1 d . . .
H41A H -0.0914 0.4076 0.2046 0.026 Uiso 1 1 calc R . .
C42 C -0.0765(4) 0.4621(3) 0.3115(3) 0.0236(11) Uani 1 1 d . . .
C43 C -0.0985(4) 0.5354(4) 0.2799(4) 0.0290(13) Uani 1 1 d . . .
H43A H -0.1050 0.5408 0.2254 0.035 Uiso 1 1 calc R . .
C44 C -0.1114(5) 0.6007(4) 0.3256(5) 0.0383(18) Uani 1 1 d . . .
H44A H -0.1255 0.6503 0.3026 0.046 Uiso 1 1 calc R . .
C45 C -0.1035(5) 0.5933(5) 0.4049(5) 0.043(2) Uani 1 1 d . . .
H45A H -0.1136 0.6376 0.4367 0.052 Uiso 1 1 calc R . .
C46 C -0.0810(5) 0.5214(4) 0.4377(4) 0.0368(15) Uani 1 1 d . . .
H46A H -0.0750 0.5163 0.4922 0.044 Uiso 1 1 calc R . .
C47 C -0.0669(5) 0.4557(4) 0.3912(3) 0.0337(14) Uani 1 1 d . . .
H47A H -0.0506 0.4064 0.4143 0.040 Uiso 1 1 calc R . .
C48 C -0.2525(4) 0.3176(3) 0.2297(3) 0.0224(11) Uani 1 1 d . . .
C49 C -0.2482(5) 0.3085(4) 0.1499(3) 0.0305(13) Uani 1 1 d . . .
H49A H -0.1788 0.3040 0.1273 0.037 Uiso 1 1 calc R . .
C50 C -0.3458(6) 0.3062(4) 0.1034(4) 0.0398(16) Uani 1 1 d . . .
H50A H -0.3433 0.2997 0.0492 0.048 Uiso 1 1 calc R . .
C51 C -0.4483(6) 0.3135(4) 0.1380(5) 0.044(2) Uani 1 1 d . . .
H51A H -0.5151 0.3119 0.1068 0.052 Uiso 1 1 calc R . .
C52 C -0.4521(5) 0.3229(4) 0.2153(4) 0.0383(16) Uani 1 1 d . . .
H52A H -0.5216 0.3287 0.2376 0.046 Uiso 1 1 calc R . .
C53 C -0.3546(5) 0.3243(3) 0.2629(4) 0.0284(13) Uani 1 1 d . . .
H53A H -0.3581 0.3296 0.3171 0.034 Uiso 1 1 calc R . .
C54 C -0.1046(4) 0.1788(3) 0.3053(3) 0.0235(12) Uani 1 1 d . . .
C55 C -0.1101(4) 0.1689(4) 0.3854(4) 0.0285(13) Uani 1 1 d . . .
C56 C -0.1441(5) 0.0949(4) 0.4112(4) 0.0404(17) Uani 1 1 d . . .
H56A H -0.1481 0.0858 0.4649 0.048 Uiso 1 1 calc R . .
C57 C -0.1713(5) 0.0359(4) 0.3604(5) 0.0424(18) Uani 1 1 d . . .
H57A H -0.1951 -0.0132 0.3791 0.051 Uiso 1 1 calc R . .
C58 C -0.1644(5) 0.0475(4) 0.2819(5) 0.0432(19) Uani 1 1 d . . .
H58A H -0.1832 0.0062 0.2471 0.052 Uiso 1 1 calc R . .
C59 C -0.1304(5) 0.1188(4) 0.2534(4) 0.0295(13) Uani 1 1 d . . .
C60 C -0.1218(6) 0.1294(4) 0.1685(4) 0.0421(17) Uani 1 1 d . . .
H60A H -0.0515 0.1568 0.1601 0.051 Uiso 1 1 calc R . .
H60B H -0.1827 0.1642 0.1498 0.051 Uiso 1 1 calc R . .
C61 C -0.1258(6) 0.0557(5) 0.1184(5) 0.063(3) Uani 1 1 d . . .
H61A H -0.1241 0.0705 0.0640 0.094 Uiso 1 1 calc R . .
H61B H -0.1940 0.0268 0.1267 0.094 Uiso 1 1 calc R . .
H61C H -0.0618 0.0226 0.1324 0.094 Uiso 1 1 calc R . .
C62 C -0.0767(5) 0.2306(4) 0.4433(3) 0.0297(13) Uani 1 1 d . . .
H62A H -0.0370 0.2727 0.4170 0.036 Uiso 1 1 calc R . .
H62B H -0.0247 0.2075 0.4829 0.036 Uiso 1 1 calc R . .
C63 C -0.1752(5) 0.2664(5) 0.4832(3) 0.0373(16) Uani 1 1 d . . .
H63A H -0.1482 0.3060 0.5204 0.056 Uiso 1 1 calc R . .
H63B H -0.2141 0.2253 0.5102 0.056 Uiso 1 1 calc R . .
H63C H -0.2260 0.2908 0.4445 0.056 Uiso 1 1 calc R . .
C64 C 0.1359(4) 0.3927(3) 0.2360(3) 0.0210(11) Uani 1 1 d . . .
C65 C 0.2212(5) 0.4121(4) 0.2918(3) 0.0279(13) Uani 1 1 d . . .
C66 C 0.3142(5) 0.4497(4) 0.2655(4) 0.0399(16) Uani 1 1 d . . .
H66A H 0.3737 0.4619 0.3013 0.048 Uiso 1 1 calc R . .
C67 C 0.3226(6) 0.4701(4) 0.1883(4) 0.0397(17) Uani 1 1 d . . .
H67A H 0.3861 0.4970 0.1722 0.048 Uiso 1 1 calc R . .
C68 C 0.2379(6) 0.4507(4) 0.1354(4) 0.0378(15) Uani 1 1 d . . .
H68A H 0.2437 0.4644 0.0827 0.045 Uiso 1 1 calc R . .
C69 C 0.1434(5) 0.4112(4) 0.1580(4) 0.0320(14) Uani 1 1 d . . .
C70 C 0.0577(7) 0.3857(5) 0.0968(4) 0.049(2) Uani 1 1 d . . .
C71 C -0.0014(10) 0.4440(9) 0.0577(7) 0.057(4) Uani 0.60 1 d P . .
C71A C 0.0726(16) 0.3887(11) 0.0153(9) 0.045(4) Uani 0.40 1 d P . .
C72 C 0.2138(5) 0.3915(4) 0.3748(3) 0.0333(14) Uani 1 1 d . . .
H72A H 0.2678 0.3495 0.3879 0.040 Uiso 1 1 calc R . .
H72B H 0.1390 0.3706 0.3828 0.040 Uiso 1 1 calc R . .
C73 C 0.2360(9) 0.4601(5) 0.4293(4) 0.070(3) Uani 1 1 d . . .
H73A H 0.2256 0.4434 0.4824 0.106 Uiso 1 1 calc R . .
H73B H 0.1845 0.5027 0.4156 0.106 Uiso 1 1 calc R . .
H73C H 0.3121 0.4784 0.4249 0.106 Uiso 1 1 calc R . .
C74 C 0.3109(7) 0.1336(5) 0.2372(5) 0.058(2) Uani 1 1 d . . .
H74A H 0.3791 0.1114 0.2559 0.069 Uiso 1 1 calc R . .
C75 C 0.2407(9) 0.1434(6) 0.1740(5) 0.073(3) Uani 1 1 d . . .
H75A H 0.2024 0.0958 0.1526 0.087 Uiso 1 1 calc R . .
C76 C 0.1970(8) 0.2175(6) 0.1495(5) 0.074(3) Uani 1 1 d . . .
H76A H 0.1874 0.2523 0.1070 0.089 Uiso 1 1 calc R . .
Cl3 Cl 0.41860(16) -0.34182(14) 0.60138(16) 0.0677(7) Uani 1 1 d . . .
Cl4 Cl 0.51259(18) -0.20159(17) 0.54109(16) 0.0838(9) Uani 1 1 d . . .
Cl5 Cl -0.0671(3) 0.6194(3) 0.0520(2) 0.1055(14) Uani 0.80 1 d P . .
Cl5A Cl -0.0906(9) 0.6751(9) 0.1236(7) 0.079(4) Uani 0.20 1 d P . .
Cl6 Cl -0.0001(3) 0.7890(3) 0.0942(2) 0.0782(11) Uani 0.70 1 d P . .
Cl6A Cl -0.0172(7) 0.7429(5) 0.1372(4) 0.064(2) Uani 0.30 1 d P . .
C78 C 0.0254(6) 0.6960(8) 0.0298(10) 0.157(7) Uani 1 1 d . . .
C77 C 0.5368(7) -0.2838(7) 0.5985(7) 0.101(4) Uani 1 1 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'
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
C39 Pd2 C76 95.9(3) . . ?
C39 Pd2 C75 130.7(3) . . ?
C76 Pd2 C75 39.1(3) . . ?
C39 Pd2 C74 165.5(3) . . ?
C76 Pd2 C74 69.7(3) . . ?
C75 Pd2 C74 36.7(3) . . ?
C39 Pd2 Cl2 98.14(15) . . ?
C76 Pd2 Cl2 164.6(3) . . ?
C75 Pd2 Cl2 129.6(3) . . ?
C74 Pd2 Cl2 96.0(2) . . ?
C39 N3 C64 123.7(5) . . ?
C39 N3 C41 112.7(5) . . ?
C64 N3 C41 121.5(4) . . ?
C39 N4 C54 123.3(4) . . ?
C39 N4 C40 112.9(5) . . ?
C54 N4 C40 120.8(4) . . ?
C1 Pd1 C38 96.8(3) . . ?
C1 Pd1 C37 131.8(4) . . ?
C38 Pd1 C37 39.0(3) . . ?
C1 Pd1 C36 165.2(3) . . ?
C38 Pd1 C36 68.4(3) . . ?
C37 Pd1 C36 35.1(4) . . ?
C1 Pd1 Cl1 97.06(14) . . ?
C38 Pd1 Cl1 165.2(2) . . ?
C37 Pd1 Cl1 129.4(3) . . ?
C36 Pd1 Cl1 97.5(2) . . ?
C1 N1 C16 122.2(5) . . ?
C1 N1 C2 112.9(4) . . ?
C16 N1 C2 122.6(4) . . ?
C1 N2 C26 123.1(4) . . ?
C1 N2 C3 112.4(4) . . ?
C26 N2 C3 123.3(4) . . ?
N2 C1 N1 109.0(5) . . ?
N2 C1 Pd1 124.6(4) . . ?
N1 C1 Pd1 126.5(4) . . ?
N1 C2 C10 114.5(5) . . ?
N1 C2 C3 102.4(4) . . ?
C10 C2 C3 113.8(4) . . ?
N2 C3 C4 114.3(4) . . ?
N2 C3 C2 102.4(4) . . ?
C4 C3 C2 113.9(4) . . ?
C9 C4 C5 118.7(5) . . ?
C9 C4 C3 119.2(5) . . ?
C5 C4 C3 122.0(5) . . ?
C6 C5 C4 120.0(7) . . ?
C5 C6 C7 121.2(7) . . ?
C8 C7 C6 119.5(6) . . ?
C7 C8 C9 119.3(7) . . ?
C4 C9 C8 121.2(6) . . ?
C15 C10 C11 118.7(5) . . ?
C15 C10 C2 122.1(5) . . ?
C11 C10 C2 119.2(5) . . ?
C10 C11 C12 121.3(7) . . ?
C13 C12 C11 118.5(7) . . ?
C14 C13 C12 121.6(6) . . ?
C13 C14 C15 119.5(7) . . ?
C10 C15 C14 120.4(6) . . ?
C17 C16 C21 122.0(6) . . ?
C17 C16 N1 119.9(5) . . ?
C21 C16 N1 118.1(5) . . ?
C18 C17 C16 117.6(7) . . ?
C18 C17 C22 120.4(7) . . ?
C16 C17 C22 122.0(6) . . ?
C19 C18 C17 122.1(8) . . ?
C18 C19 C20 119.4(7) . . ?
C19 C20 C21 120.7(7) . . ?
C20 C21 C16 118.1(7) . . ?
C20 C21 C24 118.7(6) . . ?
C16 C21 C24 122.9(6) . . ?
C23 C22 C23A 30.1(10) . . ?
C23 C22 C17 131.6(13) . . ?
C23A C22 C17 113.8(9) . . ?
C23A C23 C22 81(3) . . ?
C23 C23A C22 69(2) . . ?
C21 C24 C25 114.3(6) . . ?
C31 C26 C27 122.0(5) . . ?
C31 C26 N2 119.3(5) . . ?
C27 C26 N2 118.7(5) . . ?
C28 C27 C26 116.9(6) . . ?
C28 C27 C32 119.6(6) . . ?
C26 C27 C32 123.5(5) . . ?
C29 C28 C27 122.3(6) . . ?
C30 C29 C28 120.0(6) . . ?
C29 C30 C31 120.4(6) . . ?
C26 C31 C30 118.3(6) . . ?
C26 C31 C34 123.7(5) . . ?
C30 C31 C34 118.0(5) . . ?
C27 C32 C33 113.1(6) . . ?
C31 C34 C35 111.5(6) . . ?
C37 C36 Pd1 68.5(5) . . ?
C36 C37 C38 126.3(12) . . ?
C36 C37 Pd1 76.4(6) . . ?
C38 C37 Pd1 69.4(4) . . ?
C37 C38 Pd1 71.6(5) . . ?
N3 C39 N4 108.8(5) . . ?
N3 C39 Pd2 124.5(4) . . ?
N4 C39 Pd2 126.7(4) . . ?
N4 C40 C48 115.5(5) . . ?
N4 C40 C41 102.9(4) . . ?
C48 C40 C41 112.7(4) . . ?
N3 C41 C42 113.8(4) . . ?
N3 C41 C40 101.5(4) . . ?
C42 C41 C40 114.3(4) . . ?
C47 C42 C43 118.1(6) . . ?
C47 C42 C41 122.2(5) . . ?
C43 C42 C41 119.7(5) . . ?
C44 C43 C42 121.9(6) . . ?
C45 C44 C43 119.5(7) . . ?
C46 C45 C44 119.8(7) . . ?
C45 C46 C47 120.4(7) . . ?
C42 C47 C46 120.3(6) . . ?
C53 C48 C49 119.9(5) . . ?
C53 C48 C40 119.6(5) . . ?
C49 C48 C40 120.5(5) . . ?
C50 C49 C48 120.1(6) . . ?
C49 C50 C51 119.1(7) . . ?
C52 C51 C50 120.6(6) . . ?
C51 C52 C53 120.9(7) . . ?
C48 C53 C52 119.4(6) . . ?
C59 C54 C55 122.1(5) . . ?
C59 C54 N4 119.8(5) . . ?
C55 C54 N4 118.1(5) . . ?
C54 C55 C56 116.8(6) . . ?
C54 C55 C62 123.6(5) . . ?
C56 C55 C62 119.5(6) . . ?
C57 C56 C55 121.5(6) . . ?
C56 C57 C58 120.2(6) . . ?
C59 C58 C57 120.8(7) . . ?
C58 C59 C54 118.6(6) . . ?
C58 C59 C60 119.7(6) . . ?
C54 C59 C60 121.7(6) . . ?
C59 C60 C61 117.4(7) . . ?
C55 C62 C63 113.3(5) . . ?
C69 C64 C65 121.8(5) . . ?
C69 C64 N3 119.8(5) . . ?
C65 C64 N3 118.4(5) . . ?
C66 C65 C64 117.1(6) . . ?
C66 C65 C72 121.1(6) . . ?
C64 C65 C72 121.8(5) . . ?
C67 C66 C65 122.1(6) . . ?
C68 C67 C66 119.3(6) . . ?
C67 C68 C69 121.2(6) . . ?
C64 C69 C68 118.4(6) . . ?
C64 C69 C70 122.6(5) . . ?
C68 C69 C70 118.9(6) . . ?
C71 C70 C71A 65.1(10) . . ?
C71 C70 C69 117.0(9) . . ?
C71A C70 C69 124.4(9) . . ?
C70 C71 C71A 59.1(9) . . ?
C70 C71A C71 55.8(9) . . ?
C65 C72 C73 113.6(6) . . ?
C75 C74 Pd2 70.1(4) . . ?
C74 C75 C76 123.7(10) . . ?
C74 C75 Pd2 73.2(5) . . ?
C76 C75 Pd2 69.8(4) . . ?
C75 C76 Pd2 71.1(5) . . ?
Cl5A Cl5 C78 82.5(7) . . ?
Cl6A Cl5A Cl5 117.6(7) . . ?
Cl6A Cl5A C78 66.1(6) . . ?
Cl5 Cl5A C78 52.2(5) . . ?
Cl6A Cl5A Cl6 23.1(4) . . ?
Cl5 Cl5A Cl6 103.0(6) . . ?
C78 Cl5A Cl6 51.6(4) . . ?
Cl6A Cl6 C78 81.3(7) . . ?
Cl6A Cl6 Cl5A 31.3(5) . . ?
C78 Cl6 Cl5A 62.3(5) . . ?
Cl6 Cl6A Cl5A 125.6(8) . . ?
Cl6 Cl6A C78 67.4(6) . . ?
Cl5A Cl6A C78 74.5(7) . . ?
Cl5 C78 Cl6 110.6(7) . . ?
Cl5 C78 Cl6A 84.5(7) . . ?
Cl6 C78 Cl6A 31.3(3) . . ?
Cl5 C78 Cl5A 45.4(5) . . ?
Cl6 C78 Cl5A 66.1(6) . . ?
Cl6A C78 Cl5A 39.4(5) . . ?
Cl3 C77 Cl4 111.3(5) . . ?
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
Pd2 C39 2.032(6) . ?
Pd2 C76 2.126(7) . ?
Pd2 C75 2.144(8) . ?
Pd2 C74 2.183(7) . ?
Pd2 Cl2 2.3685(16) . ?
N3 C39 1.347(7) . ?
N3 C64 1.426(7) . ?
N3 C41 1.501(7) . ?
N4 C39 1.351(7) . ?
N4 C54 1.445(7) . ?
N4 C40 1.476(7) . ?
Pd1 C1 2.030(5) . ?
Pd1 C38 2.086(6) . ?
Pd1 C37 2.114(8) . ?
Pd1 C36 2.209(7) . ?
Pd1 Cl1 2.3750(15) . ?
N1 C1 1.352(6) . ?
N1 C16 1.427(7) . ?
N1 C2 1.480(7) . ?
N2 C1 1.351(7) . ?
N2 C26 1.441(7) . ?
N2 C3 1.492(6) . ?
C2 C10 1.513(7) . ?
C2 C3 1.550(7) . ?
C3 C4 1.515(7) . ?
C4 C9 1.390(9) . ?
C4 C5 1.395(8) . ?
C5 C6 1.386(9) . ?
C6 C7 1.388(11) . ?
C7 C8 1.387(10) . ?
C8 C9 1.403(8) . ?
C10 C15 1.376(8) . ?
C10 C11 1.383(8) . ?
C11 C12 1.390(9) . ?
C12 C13 1.373(12) . ?
C13 C14 1.357(11) . ?
C14 C15 1.399(8) . ?
C16 C17 1.392(9) . ?
C16 C21 1.408(8) . ?
C17 C18 1.386(10) . ?
C17 C22 1.520(11) . ?
C18 C19 1.382(12) . ?
C19 C20 1.391(12) . ?
C20 C21 1.393(10) . ?
C21 C24 1.506(10) . ?
C22 C23 1.40(2) . ?
C22 C23A 1.482(17) . ?
C23 C23A 0.75(2) . ?
C24 C25 1.545(9) . ?
C26 C31 1.393(8) . ?
C26 C27 1.411(8) . ?
C27 C28 1.395(8) . ?
C27 C32 1.478(8) . ?
C28 C29 1.377(10) . ?
C29 C30 1.376(10) . ?
C30 C31 1.415(8) . ?
C31 C34 1.494(9) . ?
C32 C33 1.536(9) . ?
C34 C35 1.539(9) . ?
C36 C37 1.306(15) . ?
C37 C38 1.403(12) . ?
C40 C48 1.529(7) . ?
C40 C41 1.548(8) . ?
C41 C42 1.524(8) . ?
C42 C47 1.387(8) . ?
C42 C43 1.389(8) . ?
C43 C44 1.385(9) . ?
C44 C45 1.381(11) . ?
C45 C46 1.377(11) . ?
C46 C47 1.400(9) . ?
C48 C53 1.395(8) . ?
C48 C49 1.398(8) . ?
C49 C50 1.396(9) . ?
C50 C51 1.412(11) . ?
C51 C52 1.355(10) . ?
C52 C53 1.404(8) . ?
C54 C59 1.392(8) . ?
C54 C55 1.406(8) . ?
C55 C56 1.412(9) . ?
C55 C62 1.498(9) . ?
C56 C57 1.369(11) . ?
C57 C58 1.386(11) . ?
C58 C59 1.387(9) . ?
C59 C60 1.494(9) . ?
C60 C61 1.531(9) . ?
C62 C63 1.539(8) . ?
C64 C69 1.399(8) . ?
C64 C65 1.417(8) . ?
C65 C66 1.394(9) . ?
C65 C72 1.491(8) . ?
C66 C67 1.394(10) . ?
C67 C68 1.381(10) . ?
C68 C69 1.402(8) . ?
C69 C70 1.509(9) . ?
C70 C71 1.385(15) . ?
C70 C71A 1.438(16) . ?
C71 C71A 1.52(2) . ?
C72 C73 1.524(10) . ?
C74 C75 1.363(13) . ?
C75 C76 1.430(13) . ?
Cl3 C77 1.744(11) . ?
Cl4 C77 1.741(11) . ?
Cl5 Cl5A 1.603(15) . ?
Cl5 C78 1.780(13) . ?
Cl5A Cl6A 1.472(16) . ?
Cl5A C78 2.234(18) . ?
Cl5A Cl6 2.306(14) . ?
Cl6 Cl6A 1.113(8) . ?
Cl6 C78 1.978(15) . ?
Cl6A C78 2.118(18) . ?
