#------------------------------------------------------------------------------
#$Date: 2019-11-24 15:08:48 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/50/1555035.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_1555035
loop_
_publ_author_name
'Zhang, Fei-Yi'
'Lan, Xiao-Bing'
'Xu, Chang'
'Yao, Hua-Gang'
'Li, Tian'
'Liu, Feng-Shou'
_publ_section_title
;
 Rigid hindered N-heterocyclic carbene palladium precatalysts: synthesis,
 characterization and catalytic amination
;
_journal_issue                   18
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3292
_journal_paper_doi               10.1039/C9QO00726A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C88 H73 Cl10 N3 Pd'
_chemical_formula_weight         1633.39
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9223(5)
_cell_length_b                   20.5932(6)
_cell_length_c                   21.0729(7)
_cell_measurement_reflns_used    7198
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      62.4510
_cell_measurement_theta_min      4.2580
_cell_volume                     7638.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      151(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13171
_diffrn_reflns_theta_full        62.76
_diffrn_reflns_theta_max         62.76
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  0.3746
_exptl_absorpt_correction_T_min  0.2397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.368
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0750
_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)+(0.1459P)²+27.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                5273
_reflns_number_total             5984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qo00726a2.cif
_cod_data_source_block           exp_20788
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1555035
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 0.5000 0.25235(2) 0.2500 0.0092(3) Uani 1 2 d SU . .
Cl1 Cl 0.63044(7) 0.25630(5) 0.27350(6) 0.0092(3) Uani 1 1 d . . .
N1 N 0.5000 0.1478(3) 0.2500 0.0139(12) Uani 1 2 d S . .
N2 N 0.4785(2) 0.3875(2) 0.29543(17) 0.0099(6) Uani 1 1 d . . .
C1 C 0.4417(3) 0.1141(3) 0.2164(3) 0.0209(11) Uani 1 1 d . . .
H1 H 0.4009 0.1369 0.1929 0.025 Uiso 1 1 calc R . .
C2 C 0.4395(3) 0.0478(3) 0.2152(3) 0.0272(13) Uani 1 1 d U . .
H2 H 0.3979 0.0262 0.1914 0.033 Uiso 1 1 calc R . .
C3 C 0.5000 0.0130(5) 0.2500 0.0320(19) Uani 1 2 d SU . .
H3 H 0.5000 -0.0322 0.2500 0.038 Uiso 1 2 calc SR . .
C4 C 0.5000 0.3485(4) 0.2500 0.0099(6) Uani 1 2 d S . .
C5 C 0.4878(2) 0.4520(2) 0.2790(2) 0.0099(6) Uani 1 1 d U . .
C6 C 0.4845(3) 0.5184(3) 0.3027(3) 0.0244(6) Uani 1 1 d . . .
C7 C 0.4717(3) 0.5487(3) 0.3575(3) 0.0244(6) Uani 1 1 d . . .
H7 H 0.4613 0.5251 0.3925 0.029 Uiso 1 1 calc R . .
C8 C 0.4751(3) 0.6180(3) 0.3590(3) 0.0244(6) Uani 1 1 d . . .
H8 H 0.4680 0.6394 0.3963 0.029 Uiso 1 1 calc R . .
C9 C 0.4883(3) 0.6541(3) 0.3079(3) 0.0244(6) Uani 1 1 d . . .
H9 H 0.4896 0.6992 0.3111 0.029 Uiso 1 1 calc R . .
C10 C 0.5000 0.6241(4) 0.2500 0.0244(6) Uani 1 2 d S . .
C11 C 0.5000 0.5564(4) 0.2500 0.0244(6) Uani 1 2 d S . .
C12 C 0.4417(3) 0.3677(2) 0.3484(2) 0.0106(10) Uani 1 1 d . . .
C13 C 0.4864(2) 0.3400(2) 0.4032(2) 0.0106(10) Uani 1 1 d . . .
C14 C 0.4507(3) 0.3218(2) 0.4533(2) 0.0155(10) Uani 1 1 d . . .
H14 H 0.4797 0.3029 0.4899 0.019 Uiso 1 1 calc R . .
C15 C 0.3735(3) 0.3306(3) 0.4510(2) 0.0167(11) Uani 1 1 d . . .
C16 C 0.3310(3) 0.3581(3) 0.3956(2) 0.0154(11) Uani 1 1 d . . .
H16 H 0.2790 0.3635 0.3933 0.018 Uiso 1 1 calc R . .
C17 C 0.3632(3) 0.3780(2) 0.3427(2) 0.0122(10) Uani 1 1 d U . .
C18 C 0.3370(3) 0.3105(3) 0.5062(3) 0.0246(12) Uani 1 1 d . . .
H18A H 0.3490 0.2659 0.5167 0.037 Uiso 1 1 calc R . .
H18B H 0.2829 0.3154 0.4942 0.037 Uiso 1 1 calc R . .
H18C H 0.3557 0.3372 0.5431 0.037 Uiso 1 1 calc R . .
C19 C 0.5725(3) 0.3335(2) 0.4093(2) 0.0117(10) Uani 1 1 d . . .
H19 H 0.5822 0.3217 0.3666 0.014 Uiso 1 1 calc R . .
C20 C 0.6031(3) 0.2778(3) 0.4555(3) 0.0172(12) Uani 1 1 d . . .
C21 C 0.5839(3) 0.2154(3) 0.4349(3) 0.0252(13) Uani 1 1 d . . .
H21 H 0.5558 0.2086 0.3937 0.030 Uiso 1 1 calc R . .
C22 C 0.6060(4) 0.1623(3) 0.4751(3) 0.0379(16) Uani 1 1 d . . .
H22 H 0.5924 0.1205 0.4608 0.045 Uiso 1 1 calc R . .
C23 C 0.6482(4) 0.1721(4) 0.5363(4) 0.0445(18) Uani 1 1 d . . .
H23 H 0.6631 0.1369 0.5633 0.053 Uiso 1 1 calc R . .
C24 C 0.6679(4) 0.2336(4) 0.5568(3) 0.0437(18) Uani 1 1 d . . .
H24 H 0.6965 0.2402 0.5979 0.052 Uiso 1 1 calc R . .
C25 C 0.6454(3) 0.2871(3) 0.5164(3) 0.0315(14) Uani 1 1 d . . .
H25 H 0.6591 0.3289 0.5308 0.038 Uiso 1 1 calc R . .
C26 C 0.6125(3) 0.3982(3) 0.4277(2) 0.0134(10) Uani 1 1 d . . .
C27 C 0.6785(3) 0.4124(3) 0.4039(3) 0.0252(12) Uani 1 1 d . . .
H27 H 0.6961 0.3835 0.3761 0.030 Uiso 1 1 calc R . .
C28 C 0.7173(3) 0.4693(3) 0.4217(3) 0.0360(15) Uani 1 1 d . . .
H28 H 0.7613 0.4784 0.4060 0.043 Uiso 1 1 calc R . .
C29 C 0.6917(4) 0.5132(3) 0.4624(3) 0.0355(15) Uani 1 1 d . . .
H29 H 0.7184 0.5514 0.4741 0.043 Uiso 1 1 calc R . .
C30 C 0.6269(3) 0.5001(3) 0.4853(3) 0.0317(14) Uani 1 1 d . . .
H30 H 0.6093 0.5297 0.5123 0.038 Uiso 1 1 calc R . .
C31 C 0.5875(3) 0.4430(3) 0.4687(3) 0.0221(12) Uani 1 1 d . . .
H31 H 0.5438 0.4344 0.4850 0.027 Uiso 1 1 calc R . .
C32 C 0.3137(3) 0.4103(3) 0.2846(2) 0.0156(11) Uani 1 1 d . . .
H32 H 0.3415 0.4070 0.2489 0.019 Uiso 1 1 calc R . .
C33 C 0.2358(3) 0.3786(3) 0.2610(2) 0.0156(11) Uani 1 1 d U . .
C34 C 0.1795(3) 0.4141(3) 0.2218(3) 0.0224(12) Uani 1 1 d . . .
H34 H 0.1889 0.4571 0.2124 0.027 Uiso 1 1 calc R . .
C35 C 0.1095(3) 0.3870(3) 0.1963(3) 0.0320(14) Uani 1 1 d . . .
H35 H 0.0728 0.4116 0.1698 0.038 Uiso 1 1 calc R . .
C36 C 0.0941(3) 0.3231(3) 0.2102(3) 0.0368(16) Uani 1 1 d . . .
H36 H 0.0470 0.3049 0.1937 0.044 Uiso 1 1 calc R . .
C37 C 0.1497(3) 0.2870(3) 0.2487(3) 0.0306(14) Uani 1 1 d . . .
H37 H 0.1399 0.2441 0.2582 0.037 Uiso 1 1 calc R . .
C38 C 0.2202(3) 0.3139(3) 0.2734(2) 0.0193(11) Uani 1 1 d U . .
H38 H 0.2574 0.2885 0.2984 0.023 Uiso 1 1 calc R . .
C39 C 0.3027(3) 0.4829(3) 0.2958(3) 0.0199(12) Uani 1 1 d . . .
C40 C 0.3138(3) 0.5279(3) 0.2492(3) 0.0274(13) Uani 1 1 d . . .
H40 H 0.3309 0.5138 0.2125 0.033 Uiso 1 1 calc R . .
C41 C 0.2999(4) 0.5930(3) 0.2566(3) 0.0383(16) Uani 1 1 d U . .
H41 H 0.3072 0.6222 0.2246 0.046 Uiso 1 1 calc R . .
C42 C 0.2753(4) 0.6153(3) 0.3106(4) 0.0425(17) Uani 1 1 d U . .
H42 H 0.2663 0.6594 0.3154 0.051 Uiso 1 1 calc R . .
C43 C 0.2639(4) 0.5710(3) 0.3580(4) 0.0414(17) Uani 1 1 d . . .
H43 H 0.2471 0.5854 0.3947 0.050 Uiso 1 1 calc R . .
C44 C 0.2777(3) 0.5055(3) 0.3506(3) 0.0268(13) Uani 1 1 d . . .
H44 H 0.2702 0.4763 0.3825 0.032 Uiso 1 1 calc R . .
Cl2 Cl 0.29375(10) 0.17193(9) 0.39614(8) 0.0449(5) Uani 1 1 d . . .
Cl3 Cl 0.41031(12) 0.07821(11) 0.38134(9) 0.0604(6) Uani 1 1 d . . .
C45 C 0.3676(4) 0.1523(4) 0.3553(4) 0.051(2) Uani 1 1 d . . .
H45A H 0.3475 0.1499 0.3093 0.061 Uiso 1 1 calc R . .
H45B H 0.4056 0.1863 0.3624 0.061 Uiso 1 1 calc R . .
Cl4 Cl 0.10520(12) 0.35358(16) 0.38512(11) 0.0790(8) Uani 1 1 d . A .
Cl5 Cl 0.0902(8) 0.4753(5) 0.4489(6) 0.139(5) Uani 0.50 1 d P A 1
Cl6 Cl 0.0441(4) 0.4620(5) 0.4438(4) 0.088(2) Uani 0.50 1 d P A 2
C46 C 0.0684(6) 0.3854(6) 0.4482(4) 0.087(4) Uani 1 1 d . . .
H46A H 0.0920 0.3654 0.4887 0.104 Uiso 0.50 1 calc PR A 1
H46B H 0.0140 0.3781 0.4416 0.104 Uiso 0.50 1 calc PR A 1
H46C H 0.0239 0.3601 0.4524 0.104 Uiso 0.50 1 calc PR A 2
H46D H 0.1056 0.3792 0.4875 0.104 Uiso 0.50 1 calc PR 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C4 Pd1 N1 180.000(1) . .
C4 Pd1 Cl1 87.97(3) . .
N1 Pd1 Cl1 92.03(3) . .
C4 Pd1 Cl1 87.97(3) . 2_655
N1 Pd1 Cl1 92.03(3) . 2_655
Cl1 Pd1 Cl1 175.95(5) . 2_655
C1 N1 C1 117.7(7) . 2_655
C1 N1 Pd1 121.1(3) . .
C1 N1 Pd1 121.1(3) 2_655 .
C4 N2 C5 109.0(4) . .
C4 N2 C12 127.0(4) . .
C5 N2 C12 123.4(4) . .
N1 C1 C2 122.9(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.3(6) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C2 117.8(9) 2_655 .
C2 C3 H3 121.1 2_655 .
C2 C3 H3 121.1 . .
N2 C4 N2 107.5(6) 2_655 .
N2 C4 Pd1 126.2(3) 2_655 .
N2 C4 Pd1 126.2(3) . .
C5 C5 N2 107.2(2) 2_655 .
C5 C5 C6 110.2(3) 2_655 .
N2 C5 C6 142.6(5) . .
C7 C6 C11 119.6(5) . .
C7 C6 C5 137.6(6) . .
C11 C6 C5 102.7(5) . .
C6 C7 C8 117.4(6) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C9 C8 C7 122.7(5) . .
C9 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
C8 C9 C10 121.1(5) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 115.8(4) . 2_655
C11 C10 C9 115.8(4) . .
C9 C10 C9 128.3(7) 2_655 .
C10 C11 C6 123.2(3) . 2_655
C10 C11 C6 123.2(3) . .
C6 C11 C6 113.6(7) 2_655 .
C13 C12 C17 122.7(4) . .
C13 C12 N2 118.4(4) . .
C17 C12 N2 118.8(4) . .
C14 C13 C12 117.8(4) . .
C14 C13 C19 121.0(4) . .
C12 C13 C19 121.2(4) . .
C13 C14 C15 122.5(4) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C16 118.0(5) . .
C14 C15 C18 121.0(5) . .
C16 C15 C18 121.1(5) . .
C15 C16 C17 122.8(5) . .
C15 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C12 C17 C16 116.2(4) . .
C12 C17 C32 123.8(4) . .
C16 C17 C32 120.0(4) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C26 C19 C13 111.2(4) . .
C26 C19 C20 113.4(4) . .
C13 C19 C20 110.7(4) . .
C26 C19 H19 107.1 . .
C13 C19 H19 107.1 . .
C20 C19 H19 107.1 . .
C25 C20 C21 119.0(6) . .
C25 C20 C19 123.7(5) . .
C21 C20 C19 117.3(5) . .
C20 C21 C22 120.9(6) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 119.8(7) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C22 119.7(6) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C25 120.6(6) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C20 C25 C24 120.1(6) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C31 C26 C27 118.4(5) . .
C31 C26 C19 123.0(4) . .
C27 C26 C19 118.6(5) . .
C28 C27 C26 119.8(6) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 121.0(6) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 119.6(6) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 120.4(6) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C30 C31 C26 120.8(5) . .
C30 C31 H31 119.6 . .
C26 C31 H31 119.6 . .
C17 C32 C39 112.0(4) . .
C17 C32 C33 115.6(4) . .
C39 C32 C33 109.2(4) . .
C17 C32 H32 106.5 . .
C39 C32 H32 106.5 . .
C33 C32 H32 106.5 . .
C34 C33 C38 117.7(5) . .
C34 C33 C32 119.0(5) . .
C38 C33 C32 123.1(4) . .
C33 C34 C35 121.5(6) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C36 C35 C34 120.2(5) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 119.0(5) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C36 C37 C38 120.8(6) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C37 C38 C33 120.7(5) . .
C37 C38 H38 119.6 . .
C33 C38 H38 119.6 . .
C40 C39 C44 118.2(5) . .
C40 C39 C32 120.1(5) . .
C44 C39 C32 121.6(5) . .
C41 C40 C39 121.0(6) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C42 C41 C40 120.8(7) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C43 119.1(7) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C44 C43 C42 120.1(7) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C39 120.7(6) . .
C43 C44 H44 119.6 . .
C39 C44 H44 119.6 . .
Cl3 C45 Cl2 111.9(4) . .
Cl3 C45 H45A 109.2 . .
Cl2 C45 H45A 109.2 . .
Cl3 C45 H45B 109.2 . .
Cl2 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
Cl6 C46 Cl4 117.4(7) . .
Cl6 C46 Cl5 26.9(5) . .
Cl4 C46 Cl5 105.7(7) . .
Cl6 C46 H46A 121.7 . .
Cl4 C46 H46A 110.6 . .
Cl5 C46 H46A 110.6 . .
Cl6 C46 H46B 83.7 . .
Cl4 C46 H46B 110.6 . .
Cl5 C46 H46B 110.6 . .
H46A C46 H46B 108.7 . .
Cl6 C46 H46C 108.0 . .
Cl4 C46 H46C 108.0 . .
Cl5 C46 H46C 134.1 . .
H46A C46 H46C 85.5 . .
H46B C46 H46C 27.1 . .
Cl6 C46 H46D 108.0 . .
Cl4 C46 H46D 108.0 . .
Cl5 C46 H46D 90.8 . .
H46A C46 H46D 22.5 . .
H46B C46 H46D 127.8 . .
H46C C46 H46D 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C4 1.979(7) .
Pd1 N1 2.154(6) .
Pd1 Cl1 2.2983(12) .
Pd1 Cl1 2.2983(12) 2_655
N1 C1 1.340(6) .
N1 C1 1.340(6) 2_655
N2 C4 1.361(6) .
N2 C5 1.391(6) .
N2 C12 1.457(6) .
C1 C2 1.366(8) .
C1 H1 0.9300 .
C2 C3 1.389(8) .
C2 H2 0.9300 .
C3 C2 1.389(8) 2_655
C3 H3 0.9300 .
C4 N2 1.361(6) 2_655
C5 C5 1.372(9) 2_655
C5 C6 1.461(7) .
C6 C7 1.370(8) .
C6 C11 1.428(8) .
C7 C8 1.427(8) .
C7 H7 0.9300 .
C8 C9 1.367(9) .
C8 H8 0.9300 .
C9 C10 1.417(7) .
C9 H9 0.9300 .
C10 C11 1.395(11) .
C10 C9 1.417(7) 2_655
C11 C6 1.428(8) 2_655
C12 C13 1.398(7) .
C12 C17 1.406(7) .
C13 C14 1.384(7) .
C13 C19 1.531(6) .
C14 C15 1.389(7) .
C14 H14 0.9300 .
C15 C16 1.389(7) .
C15 C18 1.497(7) .
C16 C17 1.408(7) .
C16 H16 0.9300 .
C17 C32 1.523(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C26 1.529(7) .
C19 C20 1.536(7) .
C19 H19 0.9800 .
C20 C25 1.377(8) .
C20 C21 1.378(9) .
C21 C22 1.394(9) .
C21 H21 0.9300 .
C22 C23 1.380(11) .
C22 H22 0.9300 .
C23 C24 1.363(11) .
C23 H23 0.9300 .
C24 C25 1.404(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C31 1.393(8) .
C26 C27 1.399(8) .
C27 C28 1.378(9) .
C27 H27 0.9300 .
C28 C29 1.381(10) .
C28 H28 0.9300 .
C29 C30 1.365(10) .
C29 H29 0.9300 .
C30 C31 1.381(8) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C39 1.532(7) .
C32 C33 1.536(7) .
C32 H32 0.9800 .
C33 C34 1.386(8) .
C33 C38 1.397(8) .
C34 C35 1.387(8) .
C34 H34 0.9300 .
C35 C36 1.385(9) .
C35 H35 0.9300 .
C36 C37 1.379(9) .
C36 H36 0.9300 .
C37 C38 1.387(8) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.392(8) .
C39 C44 1.395(8) .
C40 C41 1.378(9) .
C40 H40 0.9300 .
C41 C42 1.374(11) .
C41 H41 0.9300 .
C42 C43 1.398(11) .
C42 H42 0.9300 .
C43 C44 1.385(9) .
C43 H43 0.9300 .
C44 H44 0.9300 .
Cl2 C45 1.757(7) .
Cl3 C45 1.748(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
Cl4 C46 1.721(10) .
Cl5 C46 1.893(17) .
Cl6 C46 1.636(15) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 H46C 0.9700 .
C46 H46D 0.9700 .
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_4
C4 Pd1 N1 C1 37(100) . .
Cl1 Pd1 N1 C1 -154.9(3) . .
Cl1 Pd1 N1 C1 25.1(3) 2_655 .
C4 Pd1 N1 C1 -143(100) . 2_655
Cl1 Pd1 N1 C1 25.1(3) . 2_655
Cl1 Pd1 N1 C1 -154.9(3) 2_655 2_655
C1 N1 C1 C2 0.1(4) 2_655 .
Pd1 N1 C1 C2 -179.9(4) . .
N1 C1 C2 C3 -0.2(8) . .
C1 C2 C3 C2 0.1(4) . 2_655
C5 N2 C4 N2 -1.0(2) . 2_655
C12 N2 C4 N2 171.1(4) . 2_655
C5 N2 C4 Pd1 179.0(2) . .
C12 N2 C4 Pd1 -8.9(4) . .
N1 Pd1 C4 N2 -121(100) . 2_655
Cl1 Pd1 C4 N2 71.20(18) . 2_655
Cl1 Pd1 C4 N2 -108.80(18) 2_655 2_655
N1 Pd1 C4 N2 59(100) . .
Cl1 Pd1 C4 N2 -108.80(18) . .
Cl1 Pd1 C4 N2 71.20(18) 2_655 .
C4 N2 C5 C5 2.7(5) . 2_655
C12 N2 C5 C5 -169.8(4) . 2_655
C4 N2 C5 C6 -173.1(5) . .
C12 N2 C5 C6 14.4(8) . .
C5 C5 C6 C7 -172.9(6) 2_655 .
N2 C5 C6 C7 2.9(11) . .
C5 C5 C6 C11 6.7(6) 2_655 .
N2 C5 C6 C11 -177.5(5) . .
C11 C6 C7 C8 -0.2(7) . .
C5 C6 C7 C8 179.3(5) . .
C6 C7 C8 C9 1.8(7) . .
C7 C8 C9 C10 -0.4(7) . .
C8 C9 C10 C11 -2.3(5) . .
C8 C9 C10 C9 177.7(5) . 2_655
C9 C10 C11 C6 3.9(3) 2_655 2_655
C9 C10 C11 C6 -176.1(3) . 2_655
C9 C10 C11 C6 -176.1(3) 2_655 .
C9 C10 C11 C6 3.9(3) . .
C7 C6 C11 C10 -2.7(5) . .
C5 C6 C11 C10 177.6(2) . .
C7 C6 C11 C6 177.3(5) . 2_655
C5 C6 C11 C6 -2.4(2) . 2_655
C4 N2 C12 C13 78.4(5) . .
C5 N2 C12 C13 -110.4(5) . .
C4 N2 C12 C17 -102.4(5) . .
C5 N2 C12 C17 68.7(5) . .
C17 C12 C13 C14 0.5(7) . .
N2 C12 C13 C14 179.6(4) . .
C17 C12 C13 C19 -176.2(4) . .
N2 C12 C13 C19 2.9(7) . .
C12 C13 C14 C15 -0.6(7) . .
C19 C13 C14 C15 176.1(5) . .
C13 C14 C15 C16 0.8(8) . .
C13 C14 C15 C18 -179.8(5) . .
C14 C15 C16 C17 -1.0(8) . .
C18 C15 C16 C17 179.6(5) . .
C13 C12 C17 C16 -0.7(7) . .
N2 C12 C17 C16 -179.8(4) . .
C13 C12 C17 C32 177.7(5) . .
N2 C12 C17 C32 -1.4(7) . .
C15 C16 C17 C12 0.9(7) . .
C15 C16 C17 C32 -177.5(5) . .
C14 C13 C19 C26 -98.5(5) . .
C12 C13 C19 C26 78.1(5) . .
C14 C13 C19 C20 28.4(6) . .
C12 C13 C19 C20 -155.0(5) . .
C26 C19 C20 C25 17.7(7) . .
C13 C19 C20 C25 -108.0(6) . .
C26 C19 C20 C21 -165.0(4) . .
C13 C19 C20 C21 69.3(6) . .
C25 C20 C21 C22 0.7(8) . .
C19 C20 C21 C22 -176.7(5) . .
C20 C21 C22 C23 -0.5(10) . .
C21 C22 C23 C24 -0.1(11) . .
C22 C23 C24 C25 0.3(12) . .
C21 C20 C25 C24 -0.5(9) . .
C19 C20 C25 C24 176.8(6) . .
C23 C24 C25 C20 0.0(12) . .
C13 C19 C26 C31 35.1(6) . .
C20 C19 C26 C31 -90.4(6) . .
C13 C19 C26 C27 -146.8(4) . .
C20 C19 C26 C27 87.8(5) . .
C31 C26 C27 C28 0.7(8) . .
C19 C26 C27 C28 -177.6(5) . .
C26 C27 C28 C29 -0.6(9) . .
C27 C28 C29 C30 -0.1(10) . .
C28 C29 C30 C31 0.7(9) . .
C29 C30 C31 C26 -0.7(9) . .
C27 C26 C31 C30 -0.1(8) . .
C19 C26 C31 C30 178.1(5) . .
C12 C17 C32 C39 -96.1(6) . .
C16 C17 C32 C39 82.3(6) . .
C12 C17 C32 C33 138.1(5) . .
C16 C17 C32 C33 -43.6(6) . .
C17 C32 C33 C34 161.6(5) . .
C39 C32 C33 C34 34.3(6) . .
C17 C32 C33 C38 -23.0(7) . .
C39 C32 C33 C38 -150.3(5) . .
C38 C33 C34 C35 0.9(8) . .
C32 C33 C34 C35 176.6(5) . .
C33 C34 C35 C36 0.5(10) . .
C34 C35 C36 C37 -1.0(10) . .
C35 C36 C37 C38 0.0(10) . .
C36 C37 C38 C33 1.5(9) . .
C34 C33 C38 C37 -1.9(8) . .
C32 C33 C38 C37 -177.4(5) . .
C17 C32 C39 C40 131.5(5) . .
C33 C32 C39 C40 -99.2(5) . .
C17 C32 C39 C44 -51.9(6) . .
C33 C32 C39 C44 77.4(6) . .
C44 C39 C40 C41 -0.5(8) . .
C32 C39 C40 C41 176.1(5) . .
C39 C40 C41 C42 0.6(9) . .
C40 C41 C42 C43 -0.5(9) . .
C41 C42 C43 C44 0.3(9) . .
C42 C43 C44 C39 -0.2(8) . .
C40 C39 C44 C43 0.3(7) . .
C32 C39 C44 C43 -176.3(5) . .
