#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122832.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_4122832
loop_
_publ_author_name
'Carpenter, Alex E.'
'McNeece, Andrew J.'
'Barnett, Brandon R.'
'Estrada, Alexander L.'
'Mokhtarzadeh, Charles C.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Perrin, Charles L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Direct Observation of β-Chloride Elimination from an Isolable
 β-Chloroalkyl Complex of Square-Planar Nickel.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15481
_journal_page_last               15484
_journal_paper_doi               10.1021/ja508956q
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C64 H74 Cl4 N2 Pd, 1.5(C5 H12)'
_chemical_formula_sum            'C71.5 H92 Cl4 N2 Pd'
_chemical_formula_weight         1227.67
_chemical_name_common            Pd(eta2-C2Cl4)(CNArDipp2)2
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2014-07-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5520(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0333(9)
_cell_length_b                   12.9995(8)
_cell_length_c                   29.6350(19)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.261
_cell_measurement_theta_min      2.254
_cell_volume                     6321.7(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19592
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1957 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.7380.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+6.9225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4407
_reflns_number_total             5698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508956q_si_002.cif
_cod_data_source_block           JFig1008_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122830--4122832.cif.
;
_cod_original_formula_sum        'C71.50 H92 Cl4 N2 Pd'
_cod_database_code               4122832
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C29B)
Uanis(C28B) = Uanis(C28)
3. Others
 Sof(H27)=Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C28B)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(H00T)=Sof(C29)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C28)=Sof(H01D)=Sof(H01E)=
 Sof(H01F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C18(H18), C15(H15), C27(H00T), C27(H27)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C12(H12), C25(H25), C23(H23),
 C24(H24)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C29(H01A,H01B,H01C), C28(H01D,
 H01E,H01F), C29B(H29A,H29B,H29C), C28B(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.70588(3) 0.7500 0.02008(11) Uani 1 2 d S T P . .
Cl1 Cl 0.40532(5) 0.89401(7) 0.68580(3) 0.0414(2) Uani 1 1 d . . . . .
Cl2 Cl 0.58114(5) 0.89327(7) 0.70600(3) 0.0363(2) Uani 1 1 d . . . . .
N1 N 0.46766(14) 0.57059(19) 0.65732(9) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.48127(17) 0.6130(2) 0.69283(12) 0.0223(7) Uani 1 1 d . . . . .
C2 C 0.49634(18) 0.8529(2) 0.72531(11) 0.0269(8) Uani 1 1 d . . . . .
C3 C 0.45537(17) 0.5253(2) 0.61304(10) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.39121(17) 0.5597(2) 0.57626(10) 0.0188(7) Uani 1 1 d . . . . .
C5 C 0.38259(17) 0.5143(2) 0.53268(11) 0.0212(7) Uani 1 1 d . . . . .
H5 H 0.3393 0.5356 0.5069 0.025 Uiso 1 1 calc R . . . .
C6 C 0.43545(18) 0.4393(2) 0.52609(11) 0.0236(7) Uani 1 1 d . . . . .
H6 H 0.4287 0.4102 0.4959 0.028 Uiso 1 1 calc R . . . .
C7 C 0.49830(18) 0.4062(2) 0.56318(11) 0.0239(7) Uani 1 1 d . . . . .
H7 H 0.5346 0.3546 0.5582 0.029 Uiso 1 1 calc R . . . .
C8 C 0.50920(17) 0.4476(2) 0.60798(11) 0.0202(7) Uani 1 1 d . . . . .
C9 C 0.33474(17) 0.6427(2) 0.58357(10) 0.0207(7) Uani 1 1 d . . . . .
C10 C 0.34071(19) 0.7416(2) 0.56610(11) 0.0253(7) Uani 1 1 d . . . . .
C11 C 0.2860(2) 0.8164(3) 0.57259(13) 0.0350(9) Uani 1 1 d . . . . .
H11 H 0.2889 0.8839 0.5609 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2278(2) 0.7940(3) 0.59575(13) 0.0404(9) Uani 1 1 d . . . . .
H12 H 0.1909 0.8459 0.5997 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2230(2) 0.6965(3) 0.61318(12) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.1830 0.6822 0.6293 0.042 Uiso 1 1 calc R . . . .
C14 C 0.27567(18) 0.6188(3) 0.60760(11) 0.0258(7) Uani 1 1 d . . . . .
C15 C 0.40772(19) 0.7695(2) 0.54303(12) 0.0297(8) Uani 1 1 d . . . . .
H15 H 0.4177 0.7079 0.5251 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3858(2) 0.8591(3) 0.50870(13) 0.0437(10) Uani 1 1 d . . . . .
H16A H 0.3324 0.8464 0.4867 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.4271 0.8655 0.4914 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.3837 0.9228 0.5260 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.4871(2) 0.7936(3) 0.58020(14) 0.0518(11) Uani 1 1 d . . . . .
H17A H 0.4799 0.8560 0.5972 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.5309 0.8045 0.5650 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.5012 0.7359 0.6022 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.26534(19) 0.5124(3) 0.62614(12) 0.0311(8) Uani 1 1 d . . . . .
H18 H 0.3106 0.4682 0.6215 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1848(2) 0.4643(3) 0.59860(13) 0.0425(10) Uani 1 1 d . . . . .
H19A H 0.1393 0.5049 0.6034 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.1812 0.3937 0.6095 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.1823 0.4634 0.5652 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.2702(2) 0.5128(3) 0.67806(13) 0.0474(11) Uani 1 1 d . . . . .
H20A H 0.3219 0.5438 0.6955 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.2671 0.4420 0.6888 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.2248 0.5528 0.6834 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.57435(18) 0.4075(2) 0.64880(11) 0.0243(7) Uani 1 1 d . . . . .
C22 C 0.56377(19) 0.3112(3) 0.66751(12) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.6267(2) 0.2725(3) 0.70364(13) 0.0407(10) Uani 1 1 d . . . . .
H23 H 0.6207 0.2073 0.7168 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6975(2) 0.3273(3) 0.72059(13) 0.0449(11) Uani 1 1 d . . . . .
H24 H 0.7406 0.2987 0.7446 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7066(2) 0.4234(3) 0.70300(12) 0.0392(10) Uani 1 1 d . . . . .
H25 H 0.7555 0.4609 0.7155 0.047 Uiso 1 1 calc R . . . .
C26 C 0.64525(18) 0.4665(3) 0.66730(11) 0.0268(8) Uani 1 1 d . . . . .
C27 C 0.4849(2) 0.2502(3) 0.65014(14) 0.0392(9) Uani 1 1 d . . . . .
H00T H 0.4483 0.2935 0.6253 0.047 Uiso 0.563(5) 1 calc R . . A 1
H27 H 0.4596 0.2598 0.6158 0.047 Uiso 0.437(5) 1 calc R . . A 2
C28 C 0.4954(4) 0.1413(5) 0.6249(3) 0.0413(14) Uani 0.563(5) 1 d . . . A 1
H01D H 0.5145 0.1546 0.5971 0.062 Uiso 0.563(5) 1 calc GR . . A 1
H01E H 0.4428 0.1057 0.6156 0.062 Uiso 0.563(5) 1 calc GR . . A 1
H01F H 0.5351 0.0981 0.6469 0.062 Uiso 0.563(5) 1 calc GR . . A 1
C28B C 0.5030(5) 0.1426(6) 0.6625(4) 0.0413(14) Uani 0.437(5) 1 d . . . A 2
H28A H 0.5444 0.1177 0.6476 0.062 Uiso 0.437(5) 1 calc GR . . A 2
H28B H 0.4533 0.1015 0.6516 0.062 Uiso 0.437(5) 1 calc GR . . A 2
H28C H 0.5236 0.1362 0.6966 0.062 Uiso 0.437(5) 1 calc GR . . A 2
C29 C 0.4366(4) 0.2255(6) 0.6852(3) 0.0422(15) Uani 0.563(5) 1 d . . . A 1
H01A H 0.4676 0.1773 0.7087 0.063 Uiso 0.563(5) 1 calc GR . . A 1
H01B H 0.3844 0.1943 0.6687 0.063 Uiso 0.563(5) 1 calc GR . . A 1
H01C H 0.4267 0.2890 0.7006 0.063 Uiso 0.563(5) 1 calc GR . . A 1
C29B C 0.4298(6) 0.2970(8) 0.6814(3) 0.0422(15) Uani 0.437(5) 1 d . . . A 2
H29A H 0.4574 0.2870 0.7146 0.063 Uiso 0.437(5) 1 calc GR . . A 2
H29B H 0.3770 0.2618 0.6737 0.063 Uiso 0.437(5) 1 calc GR . . A 2
H29C H 0.4214 0.3706 0.6748 0.063 Uiso 0.437(5) 1 calc GR . . A 2
C30 C 0.65731(19) 0.5718(3) 0.64792(12) 0.0287(8) Uani 1 1 d . . . . .
H30 H 0.6024 0.5977 0.6302 0.034 Uiso 1 1 calc R . . . .
C31 C 0.7101(2) 0.5671(3) 0.61362(14) 0.0437(10) Uani 1 1 d . . . . .
H31A H 0.7615 0.5321 0.6285 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.7216 0.6371 0.6049 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.6812 0.5291 0.5855 0.066 Uiso 1 1 calc GR . . . .
C32 C 0.6930(2) 0.6497(3) 0.68675(13) 0.0452(10) Uani 1 1 d . . . . .
H32A H 0.6603 0.6500 0.7094 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.6923 0.7184 0.6731 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.7492 0.6304 0.7027 0.068 Uiso 1 1 calc GR . . . .
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 C1 107.21(17) 2_656 .
C1 Pd1 C2 105.91(12) . .
C1 Pd1 C2 146.81(13) 2_656 .
C1 Pd1 C2 105.92(12) 2_656 2_656
C1 Pd1 C2 146.80(13) . 2_656
C2 Pd1 C2 41.15(18) . 2_656
C1 N1 C3 175.1(3) . .
N1 C1 Pd1 172.0(3) . .
Cl1 C2 Pd1 117.39(16) . .
Cl1 C2 Cl2 110.21(18) . .
Cl2 C2 Pd1 116.36(16) . .
C2 C2 Pd1 69.43(9) 2_656 .
C2 C2 Cl1 120.0(3) 2_656 .
C2 C2 Cl2 118.3(3) 2_656 .
C4 C3 N1 119.1(3) . .
C4 C3 C8 123.1(3) . .
C8 C3 N1 117.8(3) . .
C3 C4 C9 121.1(3) . .
C5 C4 C3 117.1(3) . .
C5 C4 C9 121.8(3) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.5(3) . .
C6 C5 H5 119.3 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.3(3) . .
C7 C6 H6 119.8 . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.8(3) . .
C8 C7 H7 119.6 . .
C3 C8 C21 122.0(3) . .
C7 C8 C3 117.1(3) . .
C7 C8 C21 120.9(3) . .
C10 C9 C4 119.6(3) . .
C10 C9 C14 121.3(3) . .
C14 C9 C4 119.0(3) . .
C9 C10 C15 121.5(3) . .
C11 C10 C9 118.1(3) . .
C11 C10 C15 120.3(3) . .
C10 C11 H11 119.4 . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.4 . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C12 C13 H13 119.4 . .
C12 C13 C14 121.2(3) . .
C14 C13 H13 119.4 . .
C9 C14 C18 123.4(3) . .
C13 C14 C9 118.0(3) . .
C13 C14 C18 118.6(3) . .
C10 C15 H15 107.6 . .
C10 C15 C16 113.7(3) . .
C10 C15 C17 110.4(3) . .
C16 C15 H15 107.6 . .
C16 C15 C17 109.6(3) . .
C17 C15 H15 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18 107.8 . .
C14 C18 C19 110.8(3) . .
C14 C18 C20 112.6(3) . .
C19 C18 H18 107.8 . .
C20 C18 H18 107.8 . .
C20 C18 C19 109.8(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C8 119.0(3) . .
C22 C21 C26 121.3(3) . .
C26 C21 C8 119.7(3) . .
C21 C22 C27 121.7(3) . .
C23 C22 C21 118.3(3) . .
C23 C22 C27 120.0(3) . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(4) . .
C24 C23 H23 119.6 . .
C23 C24 H24 119.7 . .
C23 C24 C25 120.5(3) . .
C25 C24 H24 119.7 . .
C24 C25 H25 119.5 . .
C24 C25 C26 121.1(4) . .
C26 C25 H25 119.5 . .
C21 C26 C30 122.1(3) . .
C25 C26 C21 117.8(3) . .
C25 C26 C30 120.0(3) . .
C22 C27 H00T 106.0 . .
C22 C27 H27 112.3 . .
C22 C27 C28 114.3(3) . .
C22 C27 C29B 101.9(4) . .
C28 C27 H00T 106.0 . .
C28B C27 C22 107.8(4) . .
C28B C27 H27 112.3 . .
C28B C27 C29B 109.6(6) . .
C29 C27 C22 117.9(4) . .
C29 C27 H00T 106.0 . .
C29 C27 C28 105.9(4) . .
C29B C27 H27 112.3 . .
C27 C28 H01D 109.5 . .
C27 C28 H01E 109.5 . .
C27 C28 H01F 109.5 . .
H01D C28 H01E 109.5 . .
H01D C28 H01F 109.5 . .
H01E C28 H01F 109.5 . .
C27 C28B H28A 109.5 . .
C27 C28B H28B 109.5 . .
C27 C28B H28C 109.5 . .
H28A C28B H28B 109.5 . .
H28A C28B H28C 109.5 . .
H28B C28B H28C 109.5 . .
C27 C29 H01A 109.5 . .
C27 C29 H01B 109.5 . .
C27 C29 H01C 109.5 . .
H01A C29 H01B 109.5 . .
H01A C29 H01C 109.5 . .
H01B C29 H01C 109.5 . .
C27 C29B H29A 109.5 . .
C27 C29B H29B 109.5 . .
C27 C29B H29C 109.5 . .
H29A C29B H29B 109.5 . .
H29A C29B H29C 109.5 . .
H29B C29B H29C 109.5 . .
C26 C30 H30 107.4 . .
C26 C30 C31 112.2(3) . .
C26 C30 C32 112.2(3) . .
C31 C30 H30 107.4 . .
C31 C30 C32 109.9(3) . .
C32 C30 H30 107.4 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.035(3) .
Pd1 C1 2.035(3) 2_656
Pd1 C2 2.042(3) 2_656
Pd1 C2 2.042(3) .
Cl1 C2 1.757(3) .
Cl2 C2 1.770(3) .
N1 C1 1.155(4) .
N1 C3 1.402(4) .
C2 C2 1.435(6) 2_656
C3 C4 1.394(4) .
C3 C8 1.399(4) .
C4 C5 1.391(4) .
C4 C9 1.499(4) .
C5 H5 0.9500 .
C5 C6 1.376(4) .
C6 H6 0.9500 .
C6 C7 1.382(4) .
C7 H7 0.9500 .
C8 C7 1.398(4) .
C9 C10 1.400(4) .
C9 C14 1.414(4) .
C10 C11 1.395(4) .
C10 C15 1.523(5) .
C11 H11 0.9500 .
C11 C12 1.381(5) .
C12 H12 0.9500 .
C13 C12 1.379(5) .
C13 H13 0.9500 .
C14 C13 1.390(4) .
C14 C18 1.516(5) .
C15 H15 1.0000 .
C15 C16 1.525(5) .
C15 C17 1.530(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18 1.0000 .
C18 C19 1.530(5) .
C18 C20 1.518(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C8 1.499(4) .
C21 C22 1.401(5) .
C21 C26 1.411(4) .
C22 C23 1.390(5) .
C22 C27 1.525(5) .
C23 H23 0.9500 .
C23 C24 1.376(6) .
C24 H24 0.9500 .
C25 C24 1.378(6) .
C25 H25 0.9500 .
C26 C25 1.390(5) .
C26 C30 1.520(5) .
C27 H00T 1.0000 .
C27 H27 1.0000 .
C27 C28 1.633(8) .
C27 C28B 1.458(9) .
C27 C29 1.522(7) .
C27 C29B 1.604(9) .
C28 H01D 0.9800 .
C28 H01E 0.9800 .
C28 H01F 0.9800 .
C28B H28A 0.9800 .
C28B H28B 0.9800 .
C28B H28C 0.9800 .
C29 H01A 0.9800 .
C29 H01B 0.9800 .
C29 H01C 0.9800 .
C29B H29A 0.9800 .
C29B H29B 0.9800 .
C29B H29C 0.9800 .
C30 H30 1.0000 .
C30 C31 1.529(5) .
C30 C32 1.530(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
