#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:56:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178412 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/33/4023323.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_4023323
loop_
_publ_author_name
'Hwimin Seo'
'Dimitri Hirsch-Weil'
'Khalil A. Abboud'
'Sukwon Hong'
_publ_section_title
;
 Development of Biisoquinoline-Based Chiral Diaminocarbene Ligands:
 Enantioselective SN2' Allylic Alkylation Catalyzed by
 Copper-Carbene Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1983
_journal_page_last               1986
_journal_paper_doi               10.1021/jo702512z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C36 H41 Cl N2 Pd'
_chemical_formula_weight         643.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6873(4)
_cell_length_b                   23.3061(18)
_cell_length_c                   23.7168(18)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3143.6(4)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART CCD area detector'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20343
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                5574
_reflns_number_total             7185
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo702512z-File003.cif
_cod_data_source_block           7a-Pd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4023323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Pd Pd 0.56049(5) 0.898826(11) 0.379320(10) 0.04105(9) Uani 1 1 d . . .
Cl Cl 0.2705(18) 0.9281(4) 0.3142(3) 0.0523(14) Uani 0.484(8) 1 d P A 1
Cl' Cl 0.2304(19) 0.9190(4) 0.3251(4) 0.087(2) Uani 0.516(8) 1 d P A 2
N1 N 0.6893(5) 1.02135(11) 0.40958(10) 0.0305(6) Uani 1 1 d . . .
N2 N 0.4635(5) 0.98675(10) 0.47245(10) 0.0324(6) Uani 1 1 d . . .
C1 C 0.5698(7) 0.97355(13) 0.42332(12) 0.0331(7) Uani 1 1 d . A .
C2 C 0.6576(6) 1.06487(13) 0.44926(13) 0.0303(7) Uani 1 1 d . A .
C3 C 0.5162(6) 1.04270(13) 0.49026(12) 0.0299(8) Uani 1 1 d . A .
C4 C 0.7764(6) 1.11997(13) 0.43971(12) 0.0298(7) Uani 1 1 d . . .
C5 C 0.9713(6) 1.12033(14) 0.40259(13) 0.0324(7) Uani 1 1 d . A .
C6 C 1.0963(6) 1.17085(16) 0.39482(14) 0.0417(9) Uani 1 1 d . . .
H6A H 1.2303 1.1712 0.3709 0.050 Uiso 1 1 calc R A .
C7 C 1.0258(7) 1.22108(16) 0.42201(15) 0.0470(10) Uani 1 1 d . A .
H7A H 1.1148 1.2552 0.4174 0.056 Uiso 1 1 calc R . .
C8 C 0.8302(8) 1.22142(16) 0.45508(14) 0.0477(10) Uani 1 1 d . . .
H8A H 0.7797 1.2563 0.4720 0.057 Uiso 1 1 calc R A .
C9 C 0.7030(7) 1.17111(14) 0.46440(13) 0.0364(8) Uani 1 1 d . A .
H9A H 0.5667 1.1718 0.4875 0.044 Uiso 1 1 calc R . .
C10 C 1.0355(6) 1.06595(14) 0.37145(13) 0.0378(8) Uani 1 1 d . . .
H10A H 1.1435 1.0429 0.3951 0.045 Uiso 1 1 calc R A .
H10B H 1.1197 1.0761 0.3363 0.045 Uiso 1 1 calc R . .
C11 C 0.8216(6) 1.03017(14) 0.35692(13) 0.0341(8) Uani 1 1 d . A .
H11A H 0.8756 0.9920 0.3426 0.041 Uiso 1 1 calc R . .
C12 C 0.6533(6) 1.05675(15) 0.31334(13) 0.0363(8) Uani 1 1 d . . .
H12A H 0.5112 1.0323 0.3112 0.044 Uiso 1 1 calc R A .
H12B H 0.6031 1.0948 0.3275 0.044 Uiso 1 1 calc R . .
C13 C 0.7486(7) 1.06458(17) 0.25380(14) 0.0480(10) Uani 1 1 d . A .
H13A H 0.8800 1.0931 0.2549 0.058 Uiso 1 1 calc R . .
C14 C 0.8418(9) 1.0082(2) 0.22952(16) 0.0692(14) Uani 1 1 d . . .
H14A H 0.9031 1.0148 0.1915 0.104 Uiso 1 1 calc R A .
H14B H 0.7140 0.9800 0.2279 0.104 Uiso 1 1 calc R . .
H14C H 0.9681 0.9935 0.2537 0.104 Uiso 1 1 calc R . .
C15 C 0.5513(9) 1.0884(2) 0.21668(15) 0.0656(12) Uani 1 1 d . . .
H15A H 0.6095 1.0935 0.1781 0.098 Uiso 1 1 calc R A .
H15B H 0.4994 1.1255 0.2316 0.098 Uiso 1 1 calc R . .
H15C H 0.4188 1.0616 0.2165 0.098 Uiso 1 1 calc R . .
C16 C 0.4201(7) 1.06137(13) 0.54523(12) 0.0344(7) Uani 1 1 d . . .
C17 C 0.2169(7) 1.03358(15) 0.56431(14) 0.0400(9) Uani 1 1 d . A .
C18 C 0.1278(7) 1.04812(17) 0.61714(15) 0.0543(11) Uani 1 1 d . . .
H18A H -0.0092 1.0295 0.6310 0.065 Uiso 1 1 calc R A .
C19 C 0.2372(10) 1.08934(19) 0.64945(16) 0.0699(14) Uani 1 1 d . A .
H19A H 0.1723 1.0994 0.6850 0.084 Uiso 1 1 calc R . .
C20 C 0.4384(10) 1.11615(17) 0.63122(14) 0.0632(12) Uani 1 1 d . . .
H20A H 0.5123 1.1443 0.6542 0.076 Uiso 1 1 calc R A .
C21 C 0.5332(7) 1.10203(16) 0.57911(13) 0.0450(8) Uani 1 1 d . A .
H21A H 0.6740 1.1198 0.5665 0.054 Uiso 1 1 calc R . .
C22 C 0.1142(6) 0.98679(15) 0.52951(15) 0.0429(9) Uani 1 1 d . . .
H22A H 0.0206 1.0037 0.4985 0.051 Uiso 1 1 calc R A .
H22B H 0.0075 0.9633 0.5531 0.051 Uiso 1 1 calc R . .
C23 C 0.3068(7) 0.94853(14) 0.50487(14) 0.0387(8) Uani 1 1 d . A .
H23A H 0.2324 0.9207 0.4782 0.046 Uiso 1 1 calc R . .
C24 C 0.4443(8) 0.91492(14) 0.54875(13) 0.0417(8) Uani 1 1 d . . .
H24A H 0.4884 0.9412 0.5798 0.050 Uiso 0.484(8) 1 calc PR A 1
H24B H 0.5914 0.9008 0.5313 0.050 Uiso 0.484(8) 1 calc PR A 1
H24C H 0.4884 0.9412 0.5798 0.050 Uiso 0.516(8) 1 calc PR A 2
H24D H 0.5914 0.9008 0.5313 0.050 Uiso 0.516(8) 1 calc PR A 2
C25 C 0.3118(10) 0.8641(2) 0.5735(2) 0.0774(15) Uani 1 1 d D A .
H25A H 0.1833 0.8863 0.5923 0.093 Uiso 0.484(8) 1 calc PR A 1
H25B H 0.1454 0.8751 0.5818 0.093 Uiso 0.516(8) 1 calc PR A 2
C26 C 0.4316(10) 0.84238(19) 0.62688(17) 0.0761(13) Uani 1 1 d . . .
H26A H 0.4217 0.8718 0.6563 0.114 Uiso 1 1 calc R A .
H26B H 0.5972 0.8340 0.6188 0.114 Uiso 1 1 calc R . .
H26C H 0.3532 0.8073 0.6398 0.114 Uiso 1 1 calc R . .
C27 C 0.152(3) 0.8194(6) 0.5424(6) 0.142(6) Uiso 0.484(8) 1 d PD A 1
H27A H -0.0088 0.8219 0.5571 0.213 Uiso 0.484(8) 1 calc PR A 1
H27B H 0.2133 0.7807 0.5486 0.213 Uiso 0.484(8) 1 calc PR A 1
H27C H 0.1511 0.8278 0.5019 0.213 Uiso 0.484(8) 1 calc PR A 1
C27' C 0.3182(16) 0.8132(3) 0.5289(3) 0.048(2) Uiso 0.516(8) 1 d PD A 2
H27D H 0.2433 0.8257 0.4937 0.073 Uiso 0.516(8) 1 calc PR A 2
H27E H 0.2335 0.7800 0.5440 0.073 Uiso 0.516(8) 1 calc PR A 2
H27F H 0.4819 0.8025 0.5213 0.073 Uiso 0.516(8) 1 calc PR A 2
C28 C 0.7794(19) 0.8513(4) 0.4299(4) 0.049(2) Uiso 0.484(8) 1 d P A 1
H28A H 0.9401 0.8666 0.4354 0.059 Uiso 0.484(8) 1 calc PR A 1
H28B H 0.7090 0.8357 0.4648 0.059 Uiso 0.484(8) 1 calc PR A 1
C29 C 0.7445(15) 0.8215(3) 0.3839(4) 0.043(2) Uiso 0.484(8) 1 d P A 1
H29A H 0.8873 0.8235 0.3594 0.052 Uiso 0.484(8) 1 calc PR A 1
C30 C 0.5655(15) 0.8049(3) 0.3544(3) 0.0299(16) Uiso 0.484(8) 1 d P A 1
H30A H 0.4585 0.7854 0.3817 0.036 Uiso 0.484(8) 1 calc PR A 1
C31 C 0.4989(13) 0.7823(3) 0.2984(2) 0.055(3) Uiso 0.484(8) 1 d PG A 1
C32 C 0.2904(11) 0.7553(3) 0.2831(2) 0.055(3) Uiso 0.484(8) 1 d PG A 1
H32A H 0.1721 0.7485 0.3106 0.066 Uiso 0.484(8) 1 calc PR A 1
C33 C 0.2550(9) 0.7383(3) 0.2276(3) 0.040(2) Uiso 0.484(8) 1 d PG A 1
H33A H 0.1125 0.7199 0.2171 0.048 Uiso 0.484(8) 1 calc PR A 1
C34 C 0.4281(14) 0.7483(3) 0.18735(19) 0.048(2) Uiso 0.484(8) 1 d PG A 1
H34A H 0.4039 0.7366 0.1494 0.057 Uiso 0.484(8) 1 calc PR A 1
C35 C 0.6366(13) 0.7752(3) 0.2027(3) 0.097(4) Uiso 0.484(8) 1 d PG A 1
H35A H 0.7549 0.7820 0.1752 0.116 Uiso 0.484(8) 1 calc PR A 1
C36 C 0.6720(10) 0.7922(3) 0.2582(4) 0.080(3) Uiso 0.484(8) 1 d PG A 1
H36A H 0.8145 0.8106 0.2687 0.096 Uiso 0.484(8) 1 calc PR A 1
C28' C 0.8731(14) 0.8595(3) 0.4129(3) 0.0390(19) Uiso 0.516(8) 1 d P A 2
H28C H 1.0147 0.8841 0.4149 0.047 Uiso 0.516(8) 1 calc PR A 2
H28D H 0.8517 0.8350 0.4466 0.047 Uiso 0.516(8) 1 calc PR A 2
C29' C 0.8270(17) 0.8332(4) 0.3600(4) 0.055(2) Uiso 0.516(8) 1 d P A 2
H29B H 0.9389 0.8486 0.3311 0.066 Uiso 0.516(8) 1 calc PR A 2
C30' C 0.662(3) 0.8169(5) 0.3381(5) 0.089(4) Uiso 0.516(8) 1 d P A 2
H30B H 0.6071 0.7901 0.3683 0.107 Uiso 0.516(8) 1 calc PR A 2
C31' C 0.5421(12) 0.7921(2) 0.29283(17) 0.0234(16) Uiso 0.516(8) 1 d PG A 2
C32' C 0.3479(14) 0.7563(3) 0.2986(3) 0.070(3) Uiso 0.516(8) 1 d PG A 2
H32B H 0.2843 0.7490 0.3350 0.084 Uiso 0.516(8) 1 calc PR A 2
C33' C 0.2468(11) 0.7313(3) 0.2513(4) 0.101(4) Uiso 0.516(8) 1 d PG A 2
H33B H 0.1140 0.7069 0.2553 0.121 Uiso 0.516(8) 1 calc PR A 2
C34' C 0.3398(15) 0.7420(3) 0.1981(3) 0.067(3) Uiso 0.516(8) 1 d PG A 2
H34B H 0.2707 0.7249 0.1658 0.081 Uiso 0.516(8) 1 calc PR A 2
C35' C 0.5340(16) 0.7777(3) 0.19232(16) 0.069(3) Uiso 0.516(8) 1 d PG A 2
H35B H 0.5977 0.7850 0.1560 0.082 Uiso 0.516(8) 1 calc PR A 2
C36' C 0.6352(10) 0.8027(2) 0.2397(3) 0.053(2) Uiso 0.516(8) 1 d PG A 2
H36B H 0.7679 0.8272 0.2357 0.063 Uiso 0.516(8) 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 0.0033 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
C1 Pd C28 98.5(2) . . ?
C1 Pd C29 134.5(2) . . ?
C28 Pd C29 36.8(3) . . ?
C1 Pd C28' 98.8(2) . . ?
C28 Pd C28' 18.8(3) . . ?
C29 Pd C28' 36.8(3) . . ?
C1 Pd C29' 133.2(3) . . ?
C28 Pd C29' 47.9(3) . . ?
C29 Pd C29' 20.9(3) . . ?
C28' Pd C29' 38.1(3) . . ?
C1 Pd C30' 163.0(4) . . ?
C28 Pd C30' 68.6(4) . . ?
C29 Pd C30' 31.8(3) . . ?
C28' Pd C30' 65.3(4) . . ?
C29' Pd C30' 29.8(4) . . ?
C1 Pd C30 164.04(19) . . ?
C28 Pd C30 67.9(3) . . ?
C29 Pd C30 34.3(3) . . ?
C28' Pd C30 71.0(3) . . ?
C29' Pd C30 42.8(3) . . ?
C30' Pd C30 18.6(4) . . ?
C1 Pd Cl' 97.6(2) . . ?
C28 Pd Cl' 157.3(3) . . ?
C29 Pd Cl' 127.5(3) . . ?
C28' Pd Cl' 163.3(3) . . ?
C29' Pd Cl' 125.5(3) . . ?
C30' Pd Cl' 98.1(4) . . ?
C30 Pd Cl' 93.5(3) . . ?
C1 Pd Cl 96.1(2) . . ?
C28 Pd Cl 164.1(3) . . ?
C29 Pd Cl 129.4(3) . . ?
C28' Pd Cl 160.4(3) . . ?
C29' Pd Cl 123.1(3) . . ?
C30' Pd Cl 98.2(4) . . ?
C30 Pd Cl 96.7(3) . . ?
Cl' Pd Cl 9.9(4) . . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C11 125.4(3) . . ?
C2 N1 C11 122.5(3) . . ?
C1 N2 C3 112.1(3) . . ?
C1 N2 C23 125.7(3) . . ?
C3 N2 C23 122.2(3) . . ?
N1 C1 N2 104.3(2) . . ?
N1 C1 Pd 126.8(2) . . ?
N2 C1 Pd 128.9(2) . . ?
C3 C2 N1 106.4(3) . . ?
C3 C2 C4 135.5(3) . . ?
N1 C2 C4 118.2(3) . . ?
C2 C3 N2 105.3(3) . . ?
C2 C3 C16 137.3(3) . . ?
N2 C3 C16 117.4(3) . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 C2 123.1(3) . . ?
C5 C4 C2 117.5(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C10 121.5(3) . . ?
C4 C5 C10 119.2(3) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 119.8(3) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C5 C10 C11 112.3(3) . . ?
C5 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C10 107.1(2) . . ?
N1 C11 C12 107.9(3) . . ?
C10 C11 C12 115.5(3) . . ?
N1 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C13 C12 C11 116.7(3) . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 C14 111.7(3) . . ?
C12 C13 C15 108.4(3) . . ?
C14 C13 C15 110.5(3) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C15 C13 H13A 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.5(3) . . ?
C21 C16 C3 122.4(3) . . ?
C17 C16 C3 117.0(3) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 C22 122.3(3) . . ?
C16 C17 C22 118.9(3) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 H21A 120.2 . . ?
C16 C21 H21A 120.2 . . ?
C17 C22 C23 111.0(3) . . ?
C17 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N2 C23 C24 110.9(3) . . ?
N2 C23 C22 106.3(3) . . ?
C24 C23 C22 114.1(3) . . ?
N2 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C23 C24 C25 114.3(4) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 H24C 108.7 . . ?
C25 C24 H24C 108.7 . . ?
H24A C24 H24C 0.0 . . ?
H24B C24 H24C 107.6 . . ?
C23 C24 H24D 108.7 . . ?
C25 C24 H24D 108.7 . . ?
H24A C24 H24D 107.6 . . ?
H24B C24 H24D 0.0 . . ?
H24C C24 H24D 107.6 . . ?
C24 C25 C26 110.9(4) . . ?
C24 C25 C27 128.5(7) . . ?
C26 C25 C27 115.5(7) . . ?
C24 C25 C27' 108.2(5) . . ?
C26 C25 C27' 107.2(4) . . ?
C27 C25 C27' 37.3(7) . . ?
C24 C25 H25A 97.5 . . ?
C26 C25 H25A 97.5 . . ?
C27 C25 H25A 97.4 . . ?
C27' C25 H25A 134.4 . . ?
C24 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
C27 C25 H25B 73.4 . . ?
C27' C25 H25B 110.2 . . ?
H25A C25 H25B 24.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27' H27D 109.5 . . ?
C25 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C29 C28 Pd 73.0(5) . . ?
C29 C28 H28A 116.3 . . ?
Pd C28 H28A 116.3 . . ?
C29 C28 H28B 116.3 . . ?
Pd C28 H28B 116.3 . . ?
H28A C28 H28B 113.2 . . ?
C30 C29 C28 136.8(9) . . ?
C30 C29 Pd 80.5(5) . . ?
C28 C29 Pd 70.2(5) . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
Pd C29 H29A 109.7 . . ?
C29 C30 C31 142.6(8) . . ?
C29 C30 Pd 65.2(4) . . ?
C31 C30 Pd 125.2(5) . . ?
C29 C30 H30A 105.3 . . ?
C31 C30 H30A 105.3 . . ?
Pd C30 H30A 105.3 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 127.9(6) . . ?
C36 C31 C30 112.0(6) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C29' C28' Pd 72.8(5) . . ?
C29' C28' H28C 116.3 . . ?
Pd C28' H28C 116.3 . . ?
C29' C28' H28D 116.3 . . ?
Pd C28' H28D 116.3 . . ?
H28C C28' H28D 113.3 . . ?
C30' C29' C28' 134.4(11) . . ?
C30' C29' Pd 76.1(8) . . ?
C28' C29' Pd 69.1(4) . . ?
C30' C29' H29B 109.4 . . ?
C28' C29' H29B 109.4 . . ?
Pd C29' H29B 109.4 . . ?
C29' C30' C31' 153.1(13) . . ?
C29' C30' Pd 74.1(7) . . ?
C31' C30' Pd 124.6(8) . . ?
C29' C30' H30B 98.0 . . ?
C31' C30' H30B 98.0 . . ?
Pd C30' H30B 98.0 . . ?
C32' C31' C36' 120.0 . . ?
C32' C31' C30' 124.1(7) . . ?
C36' C31' C30' 115.9(7) . . ?
C31' C32' C33' 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C33' C34' C35' 120.0 . . ?
C33' C34' H34B 120.0 . . ?
C35' C34' H34B 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C35' C36' C31' 120.0 . . ?
C35' C36' H36B 120.0 . . ?
C31' C36' H36B 120.0 . . ?
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
Pd C1 2.031(3) . ?
Pd C28 2.053(8) . ?
Pd C29 2.086(7) . ?
Pd C28' 2.153(7) . ?
Pd C29' 2.201(9) . ?
Pd C30' 2.222(12) . ?
Pd C30 2.267(6) . ?
Pd Cl' 2.324(9) . ?
Pd Cl 2.359(8) . ?
N1 C1 1.345(4) . ?
N1 C2 1.395(4) . ?
N1 C11 1.473(4) . ?
N2 C1 1.348(4) . ?
N2 C3 1.403(4) . ?
N2 C23 1.476(4) . ?
C2 C3 1.364(4) . ?
C2 C4 1.469(4) . ?
C3 C16 1.479(4) . ?
C4 C9 1.392(4) . ?
C4 C5 1.415(4) . ?
C5 C6 1.388(5) . ?
C5 C10 1.512(5) . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.515(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(4) . ?
C11 H11A 1.0000 . ?
C12 C13 1.523(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(6) . ?
C13 C15 1.531(5) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.393(5) . ?
C17 C22 1.487(5) . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.529(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(5) . ?
C23 H23A 1.0000 . ?
C24 C25 1.522(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 C26 1.524(6) . ?
C25 C27 1.567(8) . ?
C25 C27' 1.591(7) . ?
C25 H25A 1.0000 . ?
C25 H25B 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28 C29 1.306(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.295(11) . ?
C29 H29A 1.0000 . ?
C30 C31 1.478(8) . ?
C30 H30A 1.0000 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C28' C29' 1.421(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.138(14) . ?
C29' H29B 1.0000 . ?
C30' C31' 1.397(12) . ?
C30' H30B 1.0000 . ?
C31' C32' 1.3900 . ?
C31' C36' 1.3900 . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' C35' 1.3900 . ?
C34' H34B 0.9500 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' H36B 0.9500 . ?
