#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117244.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_7117244
loop_
_publ_author_name
'Christopher J. Adams'
'Matteo Lusi'
'Emily M. Mutambi'
'A. Guy Orpen'
_publ_section_title
;
 Two-step solid-state synthesis of PEPPSI-type compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9632
_journal_paper_doi               10.1039/C5cc02924D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C32 H41 Cl2 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H43 Cl4 N3 Pd'
_chemical_formula_weight         729.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.4882(19)
_cell_length_b                   33.4882(19)
_cell_length_c                   12.9635(15)
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.41
_cell_volume                     14538(2)
_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_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59560
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.756
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0870
_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)+(0.0000P)²+392.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                6946
_reflns_number_total             8346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02924d2.cif
_cod_data_source_block           5c_1.DCM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7117244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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 0.070572(15) 0.927604(15) 0.62755(4) 0.01729(13) Uani 1 1 d . . .
Cl1 Cl 0.03569(5) 0.88472(5) 0.52408(14) 0.0277(4) Uani 1 1 d . . .
Cl2 Cl 0.10536(5) 0.97019(5) 0.73493(13) 0.0237(3) Uani 1 1 d . . .
N1 N 0.13434(18) 0.86727(19) 0.6781(4) 0.0256(13) Uani 1 1 d . . .
N2 N 0.14193(17) 0.89100(19) 0.5260(4) 0.0236(13) Uani 1 1 d . . .
N3 N 0.02062(16) 0.96490(17) 0.6384(4) 0.0196(11) Uani 1 1 d . . .
C1 C 0.1179(2) 0.8937(2) 0.6100(5) 0.0210(14) Uani 1 1 d . . .
C2 C 0.1675(2) 0.8488(3) 0.6374(6) 0.038(2) Uani 1 1 d . . .
H2 H 0.1836 0.8290 0.6699 0.046 Uiso 1 1 calc R . .
C3 C 0.1727(2) 0.8641(3) 0.5433(6) 0.038(2) Uani 1 1 d . . .
H3 H 0.1936 0.8577 0.4966 0.045 Uiso 1 1 calc R . .
C4 C 0.13608(19) 0.9108(2) 0.4276(5) 0.0197(13) Uani 1 1 d . . .
C5 C 0.15041(18) 0.9497(2) 0.4161(5) 0.0208(14) Uani 1 1 d . . .
C6 C 0.1478(2) 0.9669(2) 0.3178(5) 0.0238(14) Uani 1 1 d . . .
H6 H 0.1572 0.9933 0.3069 0.029 Uiso 1 1 calc R . .
C7 C 0.1313(2) 0.9455(2) 0.2360(5) 0.0253(15) Uani 1 1 d . . .
H7 H 0.1301 0.9574 0.1694 0.030 Uiso 1 1 calc R . .
C8 C 0.1169(2) 0.9076(2) 0.2506(5) 0.0233(14) Uani 1 1 d . . .
H8 H 0.1050 0.8938 0.1943 0.028 Uiso 1 1 calc R . .
C9 C 0.1193(2) 0.8888(2) 0.3465(5) 0.0194(13) Uani 1 1 d . . .
C10 C 0.1066(2) 0.8452(2) 0.3569(6) 0.0310(17) Uani 1 1 d . . .
H10 H 0.1036 0.8390 0.4319 0.037 Uiso 1 1 calc R . .
C11 C 0.0668(3) 0.8364(3) 0.3027(7) 0.0506(8) Uani 1 1 d . . .
H11A H 0.0468 0.8562 0.3239 0.076 Uiso 1 1 calc R . .
H11B H 0.0576 0.8096 0.3218 0.076 Uiso 1 1 calc R . .
H11C H 0.0705 0.8378 0.2278 0.076 Uiso 1 1 calc R . .
C12 C 0.1387(3) 0.8184(3) 0.3126(7) 0.0506(8) Uani 1 1 d . . .
H12A H 0.1433 0.8254 0.2402 0.076 Uiso 1 1 calc R . .
H12B H 0.1301 0.7905 0.3171 0.076 Uiso 1 1 calc R . .
H12C H 0.1635 0.8219 0.3517 0.076 Uiso 1 1 calc R . .
C13 C 0.1677(3) 0.9740(3) 0.5055(8) 0.0506(8) Uani 1 1 d . . .
H13 H 0.1614 0.9597 0.5714 0.061 Uiso 1 1 calc R . .
C14 C 0.1501(3) 1.0158(3) 0.5117(8) 0.0506(8) Uani 1 1 d . . .
H14A H 0.1621 1.0303 0.5697 0.061 Uiso 0.50 1 d PR . .
H14B H 0.1212 1.0139 0.5219 0.061 Uiso 0.50 1 d PR . .
H14C H 0.1556 1.0302 0.4474 0.061 Uiso 0.50 1 d PR . .
H14D H 0.1305 1.0193 0.4563 0.061 Uiso 0.50 1 d PR . .
H14E H 0.1714 1.0357 0.5041 0.061 Uiso 0.50 1 d PR . .
H14F H 0.1370 1.0194 0.5786 0.061 Uiso 0.50 1 d PR . .
C15 C 0.2134(3) 0.9766(3) 0.4942(8) 0.0506(8) Uani 1 1 d . . .
H15A H 0.2246 0.9496 0.4902 0.076 Uiso 0.50 1 calc PR . .
H15B H 0.2247 0.9905 0.5541 0.076 Uiso 0.50 1 calc PR . .
H15C H 0.2201 0.9914 0.4312 0.076 Uiso 0.50 1 calc PR . .
H15D H 0.2216 1.0047 0.4935 0.076 Uiso 0.50 1 calc PR . .
H15E H 0.2216 0.9638 0.4296 0.076 Uiso 0.50 1 calc PR . .
H15F H 0.2262 0.9630 0.5524 0.076 Uiso 0.50 1 calc PR . .
C16 C 0.1191(2) 0.8577(2) 0.7807(5) 0.0253(15) Uani 1 1 d . . .
C17 C 0.1383(2) 0.8755(3) 0.8654(6) 0.0316(17) Uani 1 1 d . . .
C18 C 0.1256(3) 0.8629(3) 0.9635(6) 0.038(2) Uani 1 1 d . . .
H18 H 0.1377 0.8739 1.0233 0.046 Uiso 1 1 calc R . .
C19 C 0.0958(3) 0.8347(3) 0.9740(6) 0.048(2) Uani 1 1 d . . .
H19 H 0.0876 0.8267 1.0410 0.057 Uiso 1 1 calc R . .
C20 C 0.0777(3) 0.8181(3) 0.8889(7) 0.040(2) Uani 1 1 d . . .
H20 H 0.0573 0.7987 0.8979 0.048 Uiso 1 1 calc R . .
C21 C 0.0891(3) 0.8294(2) 0.7888(6) 0.0333(18) Uani 1 1 d . . .
C22 C 0.0699(3) 0.8100(3) 0.6951(7) 0.0362(19) Uani 1 1 d . . .
H22 H 0.0753 0.8273 0.6338 0.043 Uiso 1 1 calc R . .
C23 C 0.0884(3) 0.7685(3) 0.6740(8) 0.0506(8) Uani 1 1 d . . .
H23A H 0.1173 0.7713 0.6635 0.076 Uiso 1 1 calc R . .
H23B H 0.0763 0.7570 0.6120 0.076 Uiso 1 1 calc R . .
H23C H 0.0835 0.7509 0.7330 0.076 Uiso 1 1 calc R . .
C24 C 0.0251(3) 0.8056(3) 0.7059(8) 0.0506(8) Uani 1 1 d . . .
H24A H 0.0192 0.7859 0.7598 0.076 Uiso 1 1 calc R . .
H24B H 0.0138 0.7966 0.6402 0.076 Uiso 1 1 calc R . .
H24C H 0.0134 0.8314 0.7247 0.076 Uiso 1 1 calc R . .
C25 C 0.1709(3) 0.9056(3) 0.8547(8) 0.0506(8) Uani 1 1 d . . .
H25 H 0.1681 0.9183 0.7853 0.061 Uiso 1 1 calc R . .
C26 C 0.2126(3) 0.8853(3) 0.8587(8) 0.0506(8) Uani 1 1 d . . .
H26A H 0.2334 0.9056 0.8516 0.061 Uiso 0.50 1 d PR . .
H26B H 0.2148 0.8660 0.8021 0.061 Uiso 0.50 1 d PR . .
H26C H 0.2157 0.8714 0.9248 0.061 Uiso 0.50 1 d PR . .
H26D H 0.2092 0.8564 0.8674 0.061 Uiso 0.50 1 d PR . .
H26E H 0.2279 0.8960 0.9169 0.061 Uiso 0.50 1 d PR . .
H26F H 0.2269 0.8906 0.7942 0.061 Uiso 0.50 1 d PR . .
C27 C 0.1690(3) 0.9387(3) 0.9348(7) 0.0506(8) Uani 1 1 d . . .
H27A H 0.1432 0.9524 0.9298 0.076 Uiso 1 1 calc R . .
H27B H 0.1906 0.9578 0.9223 0.076 Uiso 1 1 calc R . .
H27C H 0.1720 0.9272 1.0038 0.076 Uiso 1 1 calc R . .
C28 C 0.0251(2) 1.0043(2) 0.6294(5) 0.0228(14) Uani 1 1 d . . .
H28 H 0.0514 1.0148 0.6244 0.027 Uiso 1 1 calc R . .
C29 C -0.0070(2) 1.0307(2) 0.6269(6) 0.0289(16) Uani 1 1 d . . .
H29 H -0.0026 1.0586 0.6201 0.035 Uiso 1 1 calc R . .
C30 C -0.0453(2) 1.0156(2) 0.6344(6) 0.0300(16) Uani 1 1 d . . .
H30 H -0.0678 1.0329 0.6320 0.036 Uiso 1 1 calc R . .
C31 C -0.0501(2) 0.9752(3) 0.6454(6) 0.0309(17) Uani 1 1 d . . .
H31 H -0.0761 0.9642 0.6520 0.037 Uiso 1 1 calc R . .
C32 C -0.0167(2) 0.9503(2) 0.6467(5) 0.0246(15) Uani 1 1 d . . .
H32 H -0.0205 0.9223 0.6536 0.030 Uiso 1 1 calc R . .
Cl3 Cl 0.04589(11) 0.94831(14) 1.0522(3) 0.0956(13) Uani 1 1 d . . .
Cl4 Cl -0.01515(9) 0.92905(13) 0.9036(2) 0.0877(13) Uani 1 1 d . . .
C33 C 0.0347(4) 0.9335(5) 0.9267(9) 0.077(4) Uani 1 1 d . . .
H33A H 0.0460 0.9532 0.8780 0.093 Uiso 1 1 d R . .
H33B H 0.0477 0.9075 0.9130 0.093 Uiso 1 1 d R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Pd1 N3 177.0(3) . .
C1 Pd1 Cl1 88.9(2) . .
N3 Pd1 Cl1 90.35(16) . .
C1 Pd1 Cl2 91.1(2) . .
N3 Pd1 Cl2 89.66(16) . .
Cl1 Pd1 Cl2 178.84(7) . .
C1 N1 C2 111.6(6) . .
C1 N1 C16 126.2(6) . .
C2 N1 C16 122.1(6) . .
C1 N2 C3 110.7(6) . .
C1 N2 C4 126.6(6) . .
C3 N2 C4 122.6(6) . .
C28 N3 C32 118.1(6) . .
C28 N3 Pd1 119.6(5) . .
C32 N3 Pd1 122.1(5) . .
N2 C1 N1 103.8(6) . .
N2 C1 Pd1 127.5(5) . .
N1 C1 Pd1 128.7(5) . .
C3 C2 N1 106.3(6) . .
C3 C2 H2 126.8 . .
N1 C2 H2 126.8 . .
C2 C3 N2 107.6(6) . .
C2 C3 H3 126.2 . .
N2 C3 H3 126.2 . .
C5 C4 C9 123.2(6) . .
C5 C4 N2 118.3(6) . .
C9 C4 N2 118.3(6) . .
C4 C5 C6 117.3(6) . .
C4 C5 C13 123.0(7) . .
C6 C5 C13 119.7(7) . .
C7 C6 C5 120.5(7) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 120.6(7) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.3(6) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C4 117.1(6) . .
C8 C9 C10 119.6(6) . .
C4 C9 C10 123.2(6) . .
C12 C10 C9 109.6(7) . .
C12 C10 C11 109.2(7) . .
C9 C10 C11 112.7(7) . .
C12 C10 H10 108.4 . .
C9 C10 H10 108.4 . .
C11 C10 H10 108.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C5 112.6(8) . .
C14 C13 C15 109.6(9) . .
C5 C13 C15 109.5(7) . .
C14 C13 H13 108.3 . .
C5 C13 H13 108.3 . .
C15 C13 H13 108.3 . .
C13 C14 H14A 109.7 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.6 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C14 H14D 109.2 . .
H14A C14 H14D 141.1 . .
H14B C14 H14D 56.3 . .
H14C C14 H14D 56.3 . .
C13 C14 H14E 109.9 . .
H14A C14 H14E 56.3 . .
H14B C14 H14E 141.1 . .
H14C C14 H14E 56.3 . .
H14D C14 H14E 109.5 . .
C13 C14 H14F 109.3 . .
H14A C14 H14F 56.3 . .
H14B C14 H14F 56.3 . .
H14C C14 H14F 141.1 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 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 . .
C13 C15 H15D 109.5 . .
H15A C15 H15D 141.1 . .
H15B C15 H15D 56.3 . .
H15C C15 H15D 56.3 . .
C13 C15 H15E 109.5 . .
H15A C15 H15E 56.3 . .
H15B C15 H15E 141.1 . .
H15C C15 H15E 56.3 . .
H15D C15 H15E 109.5 . .
C13 C15 H15F 109.5 . .
H15A C15 H15F 56.3 . .
H15B C15 H15F 56.3 . .
H15C C15 H15F 141.1 . .
H15D C15 H15F 109.5 . .
H15E C15 H15F 109.5 . .
C21 C16 C17 124.2(7) . .
C21 C16 N1 118.3(7) . .
C17 C16 N1 117.3(7) . .
C16 C17 C18 116.2(8) . .
C16 C17 C25 123.3(7) . .
C18 C17 C25 120.5(8) . .
C19 C18 C17 120.8(8) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C18 121.0(8) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 120.9(9) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C16 C21 C20 116.9(8) . .
C16 C21 C22 122.6(7) . .
C20 C21 C22 120.5(8) . .
C24 C22 C21 112.7(7) . .
C24 C22 C23 109.1(8) . .
C21 C22 C23 110.9(7) . .
C24 C22 H22 108.0 . .
C21 C22 H22 108.0 . .
C23 C22 H22 108.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C17 C25 C27 113.5(8) . .
C17 C25 C26 111.0(8) . .
C27 C25 C26 109.6(8) . .
C17 C25 H25 107.5 . .
C27 C25 H25 107.5 . .
C26 C25 H25 107.5 . .
C25 C26 H26A 109.4 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.6 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.2 . .
H26C C26 H26D 56.2 . .
C25 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.0 . .
H26C C26 H26E 56.2 . .
H26D C26 H26E 109.5 . .
C25 C26 H26F 109.4 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.2 . .
H26C C26 H26F 141.0 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 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 . .
N3 C28 C29 122.8(7) . .
N3 C28 H28 118.6 . .
C29 C28 H28 118.6 . .
C30 C29 C28 119.0(7) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C31 C30 C29 118.4(7) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
C30 C31 C32 119.9(7) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N3 C32 C31 121.7(7) . .
N3 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
Cl4 C33 Cl3 113.7(7) . .
Cl4 C33 H33A 108.8 . .
Cl3 C33 H33A 108.8 . .
Cl4 C33 H33B 108.8 . .
Cl3 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.965(7) .
Pd1 N3 2.092(5) .
Pd1 Cl1 2.2860(18) .
Pd1 Cl2 2.3083(17) .
N1 C1 1.365(9) .
N1 C2 1.378(9) .
N1 C16 1.460(9) .
N2 C1 1.356(9) .
N2 C3 1.386(9) .
N2 C4 1.450(8) .
N3 C28 1.333(9) .
N3 C32 1.348(9) .
C2 C3 1.335(11) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.398(10) .
C4 C9 1.402(9) .
C5 C6 1.401(10) .
C5 C13 1.529(11) .
C6 C7 1.392(10) .
C6 H6 0.9500 .
C7 C8 1.374(10) .
C7 H7 0.9500 .
C8 C9 1.395(9) .
C8 H8 0.9500 .
C9 C10 1.525(10) .
C10 C12 1.514(12) .
C10 C11 1.537(12) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.521(14) .
C13 C15 1.542(13) .
C13 H13 1.0000 .
C14 H14A 0.9799 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9799 .
C14 H14F 0.9799 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 H15D 0.9800 .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C16 C21 1.383(12) .
C16 C17 1.405(11) .
C17 C18 1.405(11) .
C17 C25 1.495(13) .
C18 C19 1.381(14) .
C18 H18 0.9500 .
C19 C20 1.375(13) .
C19 H19 0.9500 .
C20 C21 1.405(11) .
C20 H20 0.9500 .
C21 C22 1.521(12) .
C22 C24 1.514(13) .
C22 C23 1.545(13) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.518(13) .
C25 C26 1.552(14) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9801 .
C26 H26C 0.9801 .
C26 H26D 0.9801 .
C26 H26E 0.9799 .
C26 H26F 0.9801 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.391(9) .
C28 H28 0.9500 .
C29 C30 1.384(11) .
C29 H29 0.9500 .
C30 C31 1.369(11) .
C30 H30 0.9500 .
C31 C32 1.395(10) .
C31 H31 0.9500 .
C32 H32 0.9500 .
Cl3 C33 1.741(12) .
Cl4 C33 1.702(12) .
C33 H33A 0.9900 .
C33 H33B 0.9899 .
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
Cl1 Pd1 N3 C28 -136.0(5) . . . .
Cl2 Pd1 N3 C28 45.2(5) . . . .
Cl1 Pd1 N3 C32 39.0(5) . . . .
Cl2 Pd1 N3 C32 -139.9(5) . . . .
C3 N2 C1 N1 -1.0(9) . . . .
C4 N2 C1 N1 175.0(7) . . . .
C3 N2 C1 Pd1 179.3(6) . . . .
C4 N2 C1 Pd1 -4.7(11) . . . .
C2 N1 C1 N2 0.0(9) . . . .
C16 N1 C1 N2 -178.0(7) . . . .
C2 N1 C1 Pd1 179.6(6) . . . .
C16 N1 C1 Pd1 1.7(11) . . . .
Cl1 Pd1 C1 N2 75.5(6) . . . .
Cl2 Pd1 C1 N2 -105.6(6) . . . .
Cl1 Pd1 C1 N1 -104.1(6) . . . .
Cl2 Pd1 C1 N1 74.7(6) . . . .
C1 N1 C2 C3 1.1(10) . . . .
C16 N1 C2 C3 179.2(8) . . . .
N1 C2 C3 N2 -1.7(11) . . . .
C1 N2 C3 C2 1.7(10) . . . .
C4 N2 C3 C2 -174.5(7) . . . .
C1 N2 C4 C5 85.6(9) . . . .
C3 N2 C4 C5 -98.8(9) . . . .
C1 N2 C4 C9 -99.5(8) . . . .
C3 N2 C4 C9 76.1(9) . . . .
C9 C4 C5 C6 -0.5(10) . . . .
N2 C4 C5 C6 174.2(6) . . . .
C9 C4 C5 C13 178.3(7) . . . .
N2 C4 C5 C13 -7.0(10) . . . .
C4 C5 C6 C7 0.1(10) . . . .
C13 C5 C6 C7 -178.6(7) . . . .
C5 C6 C7 C8 1.1(11) . . . .
C6 C7 C8 C9 -2.0(11) . . . .
C7 C8 C9 C4 1.7(10) . . . .
C7 C8 C9 C10 -174.1(7) . . . .
C5 C4 C9 C8 -0.4(10) . . . .
N2 C4 C9 C8 -175.1(6) . . . .
C5 C4 C9 C10 175.1(6) . . . .
N2 C4 C9 C10 0.4(10) . . . .
C8 C9 C10 C12 76.2(9) . . . .
C4 C9 C10 C12 -99.3(8) . . . .
C8 C9 C10 C11 -45.6(9) . . . .
C4 C9 C10 C11 138.9(7) . . . .
C4 C5 C13 C14 -131.5(8) . . . .
C6 C5 C13 C14 47.2(11) . . . .
C4 C5 C13 C15 106.3(9) . . . .
C6 C5 C13 C15 -75.0(10) . . . .
C1 N1 C16 C21 83.5(10) . . . .
C2 N1 C16 C21 -94.2(9) . . . .
C1 N1 C16 C17 -101.5(9) . . . .
C2 N1 C16 C17 80.7(10) . . . .
C21 C16 C17 C18 0.5(11) . . . .
N1 C16 C17 C18 -174.1(7) . . . .
C21 C16 C17 C25 179.2(8) . . . .
N1 C16 C17 C25 4.7(11) . . . .
C16 C17 C18 C19 -0.4(12) . . . .
C25 C17 C18 C19 -179.2(9) . . . .
C17 C18 C19 C20 0.2(14) . . . .
C18 C19 C20 C21 -0.1(14) . . . .
C17 C16 C21 C20 -0.4(11) . . . .
N1 C16 C21 C20 174.2(7) . . . .
C17 C16 C21 C22 -178.3(7) . . . .
N1 C16 C21 C22 -3.7(11) . . . .
C19 C20 C21 C16 0.2(12) . . . .
C19 C20 C21 C22 178.1(8) . . . .
C16 C21 C22 C24 -138.8(8) . . . .
C20 C21 C22 C24 43.4(11) . . . .
C16 C21 C22 C23 98.6(9) . . . .
C20 C21 C22 C23 -79.2(10) . . . .
C16 C17 C25 C27 142.2(8) . . . .
C18 C17 C25 C27 -39.1(12) . . . .
C16 C17 C25 C26 -93.9(10) . . . .
C18 C17 C25 C26 84.9(10) . . . .
C32 N3 C28 C29 -0.8(10) . . . .
Pd1 N3 C28 C29 174.3(6) . . . .
N3 C28 C29 C30 0.2(12) . . . .
C28 C29 C30 C31 0.8(12) . . . .
C29 C30 C31 C32 -1.2(11) . . . .
C28 N3 C32 C31 0.4(10) . . . .
Pd1 N3 C32 C31 -174.6(5) . . . .
C30 C31 C32 N3 0.7(11) . . . .
